diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index f62c7fad74..f25dc5347a 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -120,6 +120,25 @@ def test_determine_ess_status(self): ) self.assertFalse(line) + path = os.path.join(self.base_path["gaussian"], "maxsteps.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="opt" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"]) + self.assertEqual(error, "Maximum optimization cycles reached.") + self.assertIn("Number of steps exceeded", line) + + path = os.path.join(self.base_path["gaussian"], "inaccurate_quadrature.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="opt" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["InaccurateQuadrature", "GL502"]) + self.assertEqual(error, "Inaccurate quadrature in CalDSu") + self.assertIn("Inaccurate quadrature in CalDSu", line) + + # QChem path = os.path.join(self.base_path["qchem"], "H2_opt.out") @@ -381,7 +400,7 @@ def test_trsh_ess_job(self): num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertTrue(remove_checkfile) - self.assertIn('scf=(qc)', ess_trsh_methods) + self.assertIn('scf=(maxcycle=128)', ess_trsh_methods) self.assertFalse(couldnt_trsh) # Gaussian: test 5 @@ -396,17 +415,70 @@ def test_trsh_ess_job(self): # Gaussian: test 6 job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']} - ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO' ] + ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO', 'scf=(maxcycle=128)', 'scf=(Fermi)', + 'scf=(Noincfock)', 'scf=(NoVarAcc)'] 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.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']; ", + "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=(maxcycle=128)', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)']; ", output_errors, ) + # Gaussian: test 7 + job_status = {'keywords': ['MaxOptCycles', 'GL9999','SCF']} + 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) + self.assertIn('scf=(maxcycle=128)', ess_trsh_methods) + + # Gaussian: test 8 - part 1 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + 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('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + + # Gaussian: test 8 - part 2 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590'] + 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('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + self.assertIn('scf=(NoVarAcc)', ess_trsh_methods) + + # Gaussian: test 8 - part 3 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590', 'scf=(NoVarAcc)'] + 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('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + self.assertIn('scf=(NoVarAcc)', ess_trsh_methods) + self.assertIn('guess=INDO', ess_trsh_methods) + + + # Test Q-Chem software = "qchem" ess_trsh_methods = ["change_node"] diff --git a/arc/testing/trsh/gaussian/inaccurate_quadrature.out b/arc/testing/trsh/gaussian/inaccurate_quadrature.out new file mode 100644 index 0000000000..110a9684aa --- /dev/null +++ b/arc/testing/trsh/gaussian/inaccurate_quadrature.out @@ -0,0 +1,11187 @@ + + Cycle 94 Pass 1 IDiag 1: + E= -668.941347923252 Delta-E= 0.000000001683 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 82 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.18D-06 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D+01-0.247D+00 0.123D+01 0.310D+00 0.138D+01 0.798D+00 + Coeff: -0.247D+01-0.247D+00 0.123D+01 0.310D+00 0.138D+01 0.798D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.61D-08 MaxDP=3.08D-06 DE= 1.68D-09 OVMax= 8.77D-06 + + Cycle 95 Pass 1 IDiag 1: + E= -668.941347922741 Delta-E= 0.000000000511 Rises=F Damp=F + DIIS: error= 7.56D-06 at cycle 83 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.18D-06 + ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+01-0.161D+00 0.104D+01-0.440D+00 0.528D+00 0.452D+00 + Coeff-Com: 0.774D+00 + Coeff: -0.120D+01-0.161D+00 0.104D+01-0.440D+00 0.528D+00 0.452D+00 + Coeff: 0.774D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.30D-08 MaxDP=1.90D-06 DE= 5.11D-10 OVMax= 4.86D-06 + + Cycle 96 Pass 1 IDiag 1: + E= -668.941347922398 Delta-E= 0.000000000343 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 84 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-09 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00-0.674D-01 0.157D+01-0.205D+01-0.101D+01 0.212D+00 + Coeff-Com: 0.354D+01-0.165D+01 + Coeff: 0.468D+00-0.674D-01 0.157D+01-0.205D+01-0.101D+01 0.212D+00 + Coeff: 0.354D+01-0.165D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.91D-08 MaxDP=2.09D-06 DE= 3.43D-10 OVMax= 3.28D-06 + + Cycle 97 Pass 1 IDiag 1: + E= -668.941347922350 Delta-E= 0.000000000048 Rises=F Damp=F + DIIS: error= 2.11D-06 at cycle 85 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-10 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.667D-01 0.534D+00-0.893D+00-0.248D+00 0.104D+00 + Coeff-Com: 0.131D+01-0.494D+00 0.572D+00 + Coeff: 0.181D+00-0.667D-01 0.534D+00-0.893D+00-0.248D+00 0.104D+00 + Coeff: 0.131D+01-0.494D+00 0.572D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=2.42D-06 DE= 4.84D-11 OVMax= 3.91D-06 + + Cycle 98 Pass 1 IDiag 1: + E= -668.941347922234 Delta-E= 0.000000000116 Rises=F Damp=F + DIIS: error= 2.74D-06 at cycle 86 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.952D-01-0.581D-01 0.383D+00-0.720D+00-0.168D+00 0.803D-01 + Coeff-Com: 0.980D+00-0.340D+00 0.395D+00 0.352D+00 + Coeff: 0.952D-01-0.581D-01 0.383D+00-0.720D+00-0.168D+00 0.803D-01 + Coeff: 0.980D+00-0.340D+00 0.395D+00 0.352D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.68D-08 MaxDP=2.11D-06 DE= 1.16D-10 OVMax= 3.73D-06 + + Cycle 99 Pass 1 IDiag 1: + E= -668.941347922010 Delta-E= 0.000000000224 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 87 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.387D-01 0.282D+00-0.130D+00-0.285D+00-0.800D-02 + Coeff-Com: 0.339D+00 0.123D+00 0.224D+00 0.128D+01-0.908D+00 + Coeff: 0.121D+00-0.387D-01 0.282D+00-0.130D+00-0.285D+00-0.800D-02 + Coeff: 0.339D+00 0.123D+00 0.224D+00 0.128D+01-0.908D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.27D-06 DE= 2.24D-10 OVMax= 1.05D-05 + + Cycle 100 Pass 1 IDiag 1: + E= -668.941347922505 Delta-E= -0.000000000495 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 88 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-01-0.626D-01 0.251D+00-0.464D+00 0.282D-01 0.756D-01 + Coeff-Com: 0.569D+00-0.268D+00 0.186D+00 0.463D+00-0.393D+00 0.574D+00 + Coeff: 0.401D-01-0.626D-01 0.251D+00-0.464D+00 0.282D-01 0.756D-01 + Coeff: 0.569D+00-0.268D+00 0.186D+00 0.463D+00-0.393D+00 0.574D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=1.42D-06 DE=-4.95D-10 OVMax= 2.18D-06 + + Cycle 101 Pass 1 IDiag 1: + E= -668.941347922413 Delta-E= 0.000000000093 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 89 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.726D-01-0.557D+00 0.111D+01-0.216D+00-0.280D+00 + Coeff-Com: -0.162D+01 0.749D+00-0.819D+00-0.170D+01-0.481D+00-0.108D+01 + Coeff-Com: 0.598D+01 + Coeff: -0.153D+00 0.726D-01-0.557D+00 0.111D+01-0.216D+00-0.280D+00 + Coeff: -0.162D+01 0.749D+00-0.819D+00-0.170D+01-0.481D+00-0.108D+01 + Coeff: 0.598D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=4.30D-06 DE= 9.25D-11 OVMax= 1.27D-05 + + Cycle 102 Pass 1 IDiag 1: + E= -668.941347922909 Delta-E= -0.000000000496 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 90 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+00 0.534D-01-0.459D+00 0.103D+01 0.929D-01-0.128D+00 + Coeff-Com: -0.138D+01 0.852D+00-0.271D+00 0.203D+01-0.281D+01-0.483D+00 + Coeff-Com: 0.128D+01 0.129D+01 + Coeff: -0.107D+00 0.534D-01-0.459D+00 0.103D+01 0.929D-01-0.128D+00 + Coeff: -0.138D+01 0.852D+00-0.271D+00 0.203D+01-0.281D+01-0.483D+00 + Coeff: 0.128D+01 0.129D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=1.27D-05 DE=-4.96D-10 OVMax= 2.73D-05 + + Cycle 103 Pass 1 IDiag 1: + E= -668.941347925450 Delta-E= -0.000000002541 Rises=F Damp=F + DIIS: error= 6.06D-06 at cycle 91 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D+00 0.358D-01-0.453D+00 0.994D+00 0.194D+00-0.946D-01 + Coeff-Com: -0.133D+01 0.812D+00-0.200D+00 0.249D+01-0.305D+01-0.221D+00 + Coeff-Com: 0.597D+00 0.125D+01 0.104D+00 + Coeff: -0.119D+00 0.358D-01-0.453D+00 0.994D+00 0.194D+00-0.946D-01 + Coeff: -0.133D+01 0.812D+00-0.200D+00 0.249D+01-0.305D+01-0.221D+00 + Coeff: 0.597D+00 0.125D+01 0.104D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=2.29D-06 DE=-2.54D-09 OVMax= 5.52D-06 + + Cycle 104 Pass 1 IDiag 1: + E= -668.941347926041 Delta-E= -0.000000000591 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 92 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.15D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.884D-01 0.150D+00-0.554D+00 0.112D+01-0.519D+00-0.359D+00 + Coeff-Com: -0.161D+01 0.850D+00-0.923D+00-0.269D+01-0.207D+01 0.741D+01 + Coeff-Com: 0.870D+00-0.732D+00 0.146D+00 + Coeff: -0.884D-01 0.150D+00-0.554D+00 0.112D+01-0.519D+00-0.359D+00 + Coeff: -0.161D+01 0.850D+00-0.923D+00-0.269D+01-0.207D+01 0.741D+01 + Coeff: 0.870D+00-0.732D+00 0.146D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.98D-07 MaxDP=2.28D-05 DE=-5.91D-10 OVMax= 4.89D-05 + + Cycle 105 Pass 1 IDiag 1: + E= -668.941347922346 Delta-E= 0.000000003695 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 93 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.15D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.726D-01-0.140D-01-0.344D+00-0.288D+00 0.390D+00 0.212D-01 + Coeff-Com: -0.107D+00-0.355D+00-0.915D-01 0.809D+00 0.789D+00 0.470D+00 + Coeff-Com: -0.248D+01 0.202D+01 0.257D+00 + Coeff: -0.726D-01-0.140D-01-0.344D+00-0.288D+00 0.390D+00 0.212D-01 + Coeff: -0.107D+00-0.355D+00-0.915D-01 0.809D+00 0.789D+00 0.470D+00 + Coeff: -0.248D+01 0.202D+01 0.257D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=4.60D-06 DE= 3.70D-09 OVMax= 1.07D-05 + + Cycle 106 Pass 1 IDiag 1: + E= -668.941347921343 Delta-E= 0.000000001003 Rises=F Damp=F + DIIS: error= 9.34D-06 at cycle 94 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 9.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.03D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.848D-01 0.211D-01 0.254D+00 0.255D+00 0.190D+00 0.921D-01 + Coeff-Com: -0.191D+00 0.471D+00 0.655D+00-0.104D+01-0.981D-01 0.541D+01 + Coeff-Com: -0.438D+01 0.224D+00-0.774D+00 + Coeff: -0.848D-01 0.211D-01 0.254D+00 0.255D+00 0.190D+00 0.921D-01 + Coeff: -0.191D+00 0.471D+00 0.655D+00-0.104D+01-0.981D-01 0.541D+01 + Coeff: -0.438D+01 0.224D+00-0.774D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=3.12D-05 DE= 1.00D-09 OVMax= 5.98D-05 + + Cycle 107 Pass 1 IDiag 1: + E= -668.941347927390 Delta-E= -0.000000006047 Rises=F Damp=F + DIIS: error= 9.97D-06 at cycle 95 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.18D-06 + ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-09 BMatP= 4.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.43D-16 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 15.62 CofMax= 10.00 Det=-5.77D-16 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 15.63 CofMax= 10.00 Det=-5.77D-16 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 14.74 CofMax= 10.00 Det=-5.91D-16 + Inversion failed. Reducing to 12 matrices. + Coeff-Com: -0.144D+00-0.226D-02-0.108D+00 0.512D+00 0.424D+00 0.888D-01 + Coeff-Com: -0.396D+00 0.963D-01 0.778D+01-0.706D+01-0.756D+00 0.557D+00 + Coeff: -0.144D+00-0.226D-02-0.108D+00 0.512D+00 0.424D+00 0.888D-01 + Coeff: -0.396D+00 0.963D-01 0.778D+01-0.706D+01-0.756D+00 0.557D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.79D-08 MaxDP=1.03D-06 DE=-6.05D-09 OVMax= 4.76D-06 + + Cycle 108 Pass 1 IDiag 1: + E= -668.941347927912 Delta-E= -0.000000000522 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 96 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 4.68D-06 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-08 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 15.50 CofMax= 10.00 Det=-3.86D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 21.67 CofMax= 10.00 Det=-4.63D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 21.69 CofMax= 10.00 Det=-6.94D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 21.00 CofMax= 10.00 Det=-4.06D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 23.04 CofMax= 10.00 Det=-1.77D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 23.74 CofMax= 10.00 Det=-4.26D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 23.85 CofMax= 10.00 Det=-4.47D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.940D+00-0.569D-01 0.199D+00 0.774D+00 0.353D+01-0.438D+01 + Coeff: 0.940D+00-0.569D-01 0.199D+00 0.774D+00 0.353D+01-0.438D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=1.32D-05 DE=-5.22D-10 OVMax= 4.15D-05 + + Cycle 109 Pass 1 IDiag 1: + E= -668.941347923934 Delta-E= 0.000000003978 Rises=F Damp=F + DIIS: error= 7.28D-06 at cycle 97 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.63D-06 + ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-09 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D+00-0.611D-01-0.287D+00 0.927D+00 0.698D+00-0.151D+01 + Coeff-Com: 0.139D+01 + Coeff: -0.162D+00-0.611D-01-0.287D+00 0.927D+00 0.698D+00-0.151D+01 + Coeff: 0.139D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=8.76D-06 DE= 3.98D-09 OVMax= 1.68D-05 + + Cycle 110 Pass 1 IDiag 1: + E= -668.941347922677 Delta-E= 0.000000001257 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 98 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 3.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D+00-0.369D-01-0.223D+00 0.119D+01 0.317D+00-0.118D+01 + Coeff-Com: 0.864D+00 0.326D+00 + Coeff: -0.262D+00-0.369D-01-0.223D+00 0.119D+01 0.317D+00-0.118D+01 + Coeff: 0.864D+00 0.326D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.91D-08 MaxDP=2.40D-06 DE= 1.26D-09 OVMax= 7.15D-06 + + Cycle 111 Pass 1 IDiag 1: + E= -668.941347922567 Delta-E= 0.000000000110 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 99 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.51D-10 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D+00 0.167D-01 0.242D-01 0.101D+01 0.127D+00-0.967D+00 + Coeff-Com: 0.324D+00-0.208D+00 0.997D+00 + Coeff: -0.327D+00 0.167D-01 0.242D-01 0.101D+01 0.127D+00-0.967D+00 + Coeff: 0.324D+00-0.208D+00 0.997D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=2.52D-06 DE= 1.10D-10 OVMax= 7.05D-06 + + Cycle 112 Pass 1 IDiag 1: + E= -668.941347922372 Delta-E= 0.000000000195 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 100 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-10 BMatP= 9.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D+00 0.122D+00 0.175D-01 0.304D+00-0.785D-01-0.338D+00 + Coeff-Com: -0.458D-02-0.818D+00-0.103D+01 0.294D+01 + Coeff: -0.112D+00 0.122D+00 0.175D-01 0.304D+00-0.785D-01-0.338D+00 + Coeff: -0.458D-02-0.818D+00-0.103D+01 0.294D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=6.98D-06 DE= 1.95D-10 OVMax= 1.99D-05 + + Cycle 113 Pass 1 IDiag 1: + E= -668.941347921424 Delta-E= 0.000000000949 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 101 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-09 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-01 0.148D+00-0.235D-01-0.172D+00-0.161D+00-0.100D+00 + Coeff-Com: 0.211D-01-0.492D+00-0.268D+01 0.435D+01 0.207D+00 + Coeff: -0.967D-01 0.148D+00-0.235D-01-0.172D+00-0.161D+00-0.100D+00 + Coeff: 0.211D-01-0.492D+00-0.268D+01 0.435D+01 0.207D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=9.36D-06 DE= 9.49D-10 OVMax= 1.50D-05 + + Cycle 114 Pass 1 IDiag 1: + E= -668.941347913276 Delta-E= 0.000000008147 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 102 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.437D-01 0.161D+00 0.300D+00-0.355D+00-0.557D-01-0.165D+00 + Coeff-Com: -0.387D-01-0.632D+00-0.152D+01 0.278D+01 0.767D+00-0.195D+00 + Coeff: -0.437D-01 0.161D+00 0.300D+00-0.355D+00-0.557D-01-0.165D+00 + Coeff: -0.387D-01-0.632D+00-0.152D+01 0.278D+01 0.767D+00-0.195D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.86D-06 DE= 8.15D-09 OVMax= 1.05D-05 + + Cycle 115 Pass 1 IDiag 1: + E= -668.941347919160 Delta-E= -0.000000005884 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 103 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-01 0.117D+00 0.394D+00-0.504D+00-0.635D+00 0.477D+00 + Coeff-Com: -0.606D+00-0.896D+00-0.345D+00 0.261D+01 0.274D+00-0.339D+00 + Coeff-Com: 0.503D+00 + Coeff: -0.456D-01 0.117D+00 0.394D+00-0.504D+00-0.635D+00 0.477D+00 + Coeff: -0.606D+00-0.896D+00-0.345D+00 0.261D+01 0.274D+00-0.339D+00 + Coeff: 0.503D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=4.14D-06 DE=-5.88D-09 OVMax= 6.61D-06 + + Cycle 116 Pass 1 IDiag 1: + E= -668.941347915827 Delta-E= 0.000000003333 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 104 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.739D-01 0.139D+00 0.386D+00-0.560D+00-0.575D+00 0.421D+00 + Coeff-Com: -0.629D+00-0.105D+01-0.276D+00 0.274D+01 0.299D+00-0.501D-01 + Coeff-Com: 0.687D+00-0.456D+00 + Coeff: -0.739D-01 0.139D+00 0.386D+00-0.560D+00-0.575D+00 0.421D+00 + Coeff: -0.629D+00-0.105D+01-0.276D+00 0.274D+01 0.299D+00-0.501D-01 + Coeff: 0.687D+00-0.456D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.70D-08 MaxDP=2.04D-06 DE= 3.33D-09 OVMax= 3.30D-06 + + Cycle 117 Pass 1 IDiag 1: + E= -668.941347913439 Delta-E= 0.000000002388 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 105 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 15.38 CofMax= 10.00 Det=-7.92D-16 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 13.81 CofMax= 10.00 Det=-8.33D-16 + Inversion failed. Reducing to 13 matrices. + Coeff-Com: -0.579D-01 0.125D+00 0.373D+00-0.585D+00-0.129D+00 0.471D-01 + Coeff-Com: -0.343D+00-0.686D+00-0.152D+01 0.343D+01 0.227D+00 0.118D+01 + Coeff-Com: -0.107D+01 + Coeff: -0.579D-01 0.125D+00 0.373D+00-0.585D+00-0.129D+00 0.471D-01 + Coeff: -0.343D+00-0.686D+00-0.152D+01 0.343D+01 0.227D+00 0.118D+01 + Coeff: -0.107D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.05D-08 MaxDP=2.65D-06 DE= 2.39D-09 OVMax= 5.62D-06 + + Cycle 118 Pass 1 IDiag 1: + E= -668.941347916423 Delta-E= -0.000000002984 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 106 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.32D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-01 0.993D-01 0.403D+00-0.772D+00-0.260D+00 0.252D+00 + Coeff-Com: -0.383D+00-0.505D+00-0.196D+01 0.390D+01 0.256D-01 0.314D+01 + Coeff-Com: -0.179D+01-0.110D+01 + Coeff: -0.491D-01 0.993D-01 0.403D+00-0.772D+00-0.260D+00 0.252D+00 + Coeff: -0.383D+00-0.505D+00-0.196D+01 0.390D+01 0.256D-01 0.314D+01 + Coeff: -0.179D+01-0.110D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.65D-08 MaxDP=2.44D-06 DE=-2.98D-09 OVMax= 3.67D-06 + + Cycle 119 Pass 1 IDiag 1: + E= -668.941347913764 Delta-E= 0.000000002659 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 107 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 18.43 CofMax= 10.00 Det=-2.02D-16 + Inversion failed. Reducing to 14 matrices. + Coeff-Com: 0.193D-01 0.938D-01 0.379D+00-0.770D+00-0.319D+00 0.367D+00 + Coeff-Com: -0.761D+00-0.825D+00-0.721D+00 0.353D+01-0.263D+00 0.231D+01 + Coeff-Com: -0.635D+00-0.140D+01 + Coeff: 0.193D-01 0.938D-01 0.379D+00-0.770D+00-0.319D+00 0.367D+00 + Coeff: -0.761D+00-0.825D+00-0.721D+00 0.353D+01-0.263D+00 0.231D+01 + Coeff: -0.635D+00-0.140D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.96D-08 MaxDP=1.49D-06 DE= 2.66D-09 OVMax= 3.16D-06 + + Cycle 120 Pass 1 IDiag 1: + E= -668.941347915226 Delta-E= -0.000000001462 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 108 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.90D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.640D-01 0.255D+00 0.454D-01-0.406D-01-0.234D+01 0.161D+01 + Coeff-Com: 0.400D-01-0.101D+01-0.345D+01 0.439D+01 0.228D+01-0.174D+01 + Coeff-Com: 0.111D+01 0.265D+01-0.273D+01 + Coeff: -0.640D-01 0.255D+00 0.454D-01-0.406D-01-0.234D+01 0.161D+01 + Coeff: 0.400D-01-0.101D+01-0.345D+01 0.439D+01 0.228D+01-0.174D+01 + Coeff: 0.111D+01 0.265D+01-0.273D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=1.20D-05 DE=-1.46D-09 OVMax= 2.36D-05 + + Cycle 121 Pass 1 IDiag 1: + E= -668.941347893400 Delta-E= 0.000000021826 Rises=F Damp=F + DIIS: error= 8.09D-05 at cycle 109 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.15D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.619D-01 0.145D+00 0.243D+00-0.153D+00-0.118D+01 0.859D+00 + Coeff-Com: -0.353D+00-0.412D+00-0.308D+01 0.453D+01 0.439D+00 0.160D+01 + Coeff-Com: -0.286D+00-0.148D+01 0.699D-01 + Coeff: 0.619D-01 0.145D+00 0.243D+00-0.153D+00-0.118D+01 0.859D+00 + Coeff: -0.353D+00-0.412D+00-0.308D+01 0.453D+01 0.439D+00 0.160D+01 + Coeff: -0.286D+00-0.148D+01 0.699D-01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=1.42D-05 DE= 2.18D-08 OVMax= 2.13D-05 + + Cycle 122 Pass 1 IDiag 1: + E= -668.941347916312 Delta-E= -0.000000022912 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 110 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.90D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.291D+00 0.276D+00 0.803D+00-0.368D+00-0.170D+01 0.101D+01 + Coeff-Com: 0.104D+01 0.147D+01-0.968D+01 0.760D+01 0.147D+01 0.943D+00 + Coeff-Com: -0.389D+01 0.173D+00 0.215D+01 + Coeff: -0.291D+00 0.276D+00 0.803D+00-0.368D+00-0.170D+01 0.101D+01 + Coeff: 0.104D+01 0.147D+01-0.968D+01 0.760D+01 0.147D+01 0.943D+00 + Coeff: -0.389D+01 0.173D+00 0.215D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=8.70D-06 DE=-2.29D-08 OVMax= 2.42D-05 + + Cycle 123 Pass 1 IDiag 1: + E= -668.941347911066 Delta-E= 0.000000005246 Rises=F Damp=F + DIIS: error= 6.14D-05 at cycle 111 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.84D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.186D+00 0.206D+00 0.844D+00-0.532D+00-0.221D+01 0.151D+01 + Coeff-Com: 0.599D+00 0.112D+01-0.800D+01 0.698D+01 0.113D+01 0.173D+01 + Coeff-Com: -0.407D+01 0.168D+01 0.200D+00 + Coeff: -0.186D+00 0.206D+00 0.844D+00-0.532D+00-0.221D+01 0.151D+01 + Coeff: 0.599D+00 0.112D+01-0.800D+01 0.698D+01 0.113D+01 0.173D+01 + Coeff: -0.407D+01 0.168D+01 0.200D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=2.75D-06 DE= 5.25D-09 OVMax= 5.64D-06 + + Cycle 124 Pass 1 IDiag 1: + E= -668.941347908129 Delta-E= 0.000000002937 Rises=F Damp=F + DIIS: error= 7.01D-05 at cycle 112 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.77D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.201D+00 0.203D+00 0.885D+00-0.417D+00-0.183D+01 0.118D+01 + Coeff-Com: 0.422D+00 0.873D+00-0.713D+01 0.646D+01 0.911D+00-0.216D+01 + Coeff-Com: 0.162D+01 0.548D-01 0.128D+00 + Coeff: -0.201D+00 0.203D+00 0.885D+00-0.417D+00-0.183D+01 0.118D+01 + Coeff: 0.422D+00 0.873D+00-0.713D+01 0.646D+01 0.911D+00-0.216D+01 + Coeff: 0.162D+01 0.548D-01 0.128D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=8.20D-08 MaxDP=3.91D-06 DE= 2.94D-09 OVMax= 7.99D-06 + + Cycle 125 Pass 1 IDiag 1: + E= -668.941347914255 Delta-E= -0.000000006126 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 113 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.208D+00 0.202D+00 0.884D+00-0.413D+00-0.187D+01 0.121D+01 + Coeff-Com: 0.438D+00 0.894D+00-0.730D+01 0.660D+01 0.918D+00-0.211D+01 + Coeff-Com: 0.151D+01 0.114D+00 0.134D+00 + Coeff: -0.208D+00 0.202D+00 0.884D+00-0.413D+00-0.187D+01 0.121D+01 + Coeff: 0.438D+00 0.894D+00-0.730D+01 0.660D+01 0.918D+00-0.211D+01 + Coeff: 0.151D+01 0.114D+00 0.134D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=9.44D-09 MaxDP=4.05D-07 DE=-6.13D-09 OVMax= 6.98D-07 + + Density matrix is not changing but DIIS error= 4.62D-05 CofLast= 1.34D-01. + Cycle 126 Pass 1 IDiag 1: + E= -668.941347913573 Delta-E= 0.000000000681 Rises=F Damp=F + DIIS: error= 5.04D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.941347913573 IErMin= 1 ErrMin= 5.04D-05 + ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=8.12D-07 MaxDP=4.69D-05 DE= 6.81D-10 OVMax= 1.05D-04 + + Cycle 127 Pass 1 IDiag 1: + E= -668.941347936308 Delta-E= -0.000000022735 Rises=F Damp=F + DIIS: error= 2.56D-05 at cycle 115 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.941347936308 IErMin= 2 ErrMin= 2.56D-05 + ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.75D-08 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D+00 0.695D+00 + Coeff: 0.305D+00 0.695D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=3.35D-05 DE=-2.27D-08 OVMax= 7.76D-05 + + Cycle 128 Pass 1 IDiag 1: + E= -668.941347932472 Delta-E= 0.000000003836 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 116 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -668.941347936308 IErMin= 3 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 6.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-01 0.406D+00 0.616D+00 + Coeff: -0.223D-01 0.406D+00 0.616D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=8.72D-06 DE= 3.84D-09 OVMax= 2.62D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UwB97XD) = -668.941347932 A.U. after 129 cycles + NFock=128 Conv=0.17D-06 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0207 S= 3.0030 + = 0.000000000000E+00 + KE= 6.650507302662D+02 PE=-2.332439378285D+03 EE= 6.186414516098D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0207, after 12.0001 + Convergence failure -- run terminated. + Error termination via Lnk1e in /usr/local/g09/l502.exe at Sat Aug 10 05:43:16 2024. + Job cpu time: 0 days 7 hours 15 minutes 49.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 +cd .. +cd conformer1 +cat input.log + 5 C 5.181087 3.544681 2.459397 1.475922 0.000000 + 6 C 5.552768 4.129359 2.870776 2.466636 1.486578 + 7 C 4.787405 3.696884 2.480587 2.812437 2.484977 + 8 C 3.429531 2.579423 1.484852 2.475214 2.864532 + 9 H 4.933658 5.605779 4.985265 5.453682 6.628237 + 10 H 2.339785 1.112940 2.165799 3.266808 3.824156 + 11 H 2.414621 1.100960 2.156572 2.709261 3.701140 + 12 H 4.488076 3.334733 2.225749 1.101297 2.220996 + 13 H 5.607380 3.830483 3.107526 2.227559 1.099950 + 14 H 6.634932 5.217927 3.957975 3.421781 2.253501 + 15 H 5.486412 4.603101 3.472959 3.889165 3.478318 + 16 H 3.207166 2.957523 2.239383 3.441479 3.957046 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403627 0.000000 + 8 C 2.446552 1.389221 0.000000 + 9 H 6.593718 5.872221 4.983981 0.000000 + 10 H 4.248264 3.767028 2.823919 6.510832 0.000000 + 11 H 4.622114 4.478300 3.500615 6.107698 1.769891 + 12 H 3.094565 3.455955 3.117148 4.907940 4.178898 + 13 H 2.232742 3.269748 3.645734 7.612190 3.908003 + 14 H 1.093675 2.172192 3.424596 7.325177 5.287254 + 15 H 2.154817 1.093999 2.142298 6.226175 4.565899 + 16 H 3.434137 2.164880 1.093837 4.616167 3.150591 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.347803 0.000000 + 13 H 3.794102 3.040588 0.000000 + 14 H 5.679818 3.896035 2.788605 0.000000 + 15 H 5.469309 4.448194 4.207237 2.484696 0.000000 + 16 H 4.003350 3.951554 4.724096 4.318491 2.477665 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7052271 0.9270207 0.8362208 + Leave Link 202 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4633156612 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071839702 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4561316911 Hartrees. + Leave Link 301 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7943. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.007969 -0.009882 -0.029333 + Rot= 0.999970 0.005322 0.004441 -0.003434 Ang= 0.89 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942885407433 + DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942885407433 IErMin= 1 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-03 BMatP= 1.36D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.78D-04 MaxDP=3.80D-03 OVMax= 6.21D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943551369023 Delta-E= -0.000665961590 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943551369023 IErMin= 2 ErrMin= 3.48D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.44D-05 BMatP= 1.36D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.72D-05 MaxDP=1.10D-03 DE=-6.66D-04 OVMax= 3.14D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943615237273 Delta-E= -0.000063868250 Rises=F Damp=F + DIIS: error= 9.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943615237273 IErMin= 3 ErrMin= 9.76D-05 + ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-06 BMatP= 7.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D-02-0.151D+00 0.114D+01 + Coeff: 0.764D-02-0.151D+00 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.31D-05 MaxDP=5.78D-04 DE=-6.39D-05 OVMax= 1.07D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943619745448 Delta-E= -0.000004508175 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943619745448 IErMin= 4 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-06 BMatP= 4.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-01-0.235D+00 0.518D+00 0.682D+00 + Coeff: 0.340D-01-0.235D+00 0.518D+00 0.682D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.82D-06 MaxDP=2.25D-04 DE=-4.51D-06 OVMax= 4.85D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943620919883 Delta-E= -0.000001174435 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943620919883 IErMin= 5 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-07 BMatP= 2.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.272D-02-0.121D-02-0.138D+00 0.805D-01 0.106D+01 + Coeff: 0.272D-02-0.121D-02-0.138D+00 0.805D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.24D-06 MaxDP=1.77D-04 DE=-1.17D-06 OVMax= 3.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943621188940 Delta-E= -0.000000269057 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943621188940 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-08 BMatP= 2.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-02 0.407D-01-0.146D+00-0.885D-01 0.407D+00 0.792D+00 + Coeff: -0.491D-02 0.407D-01-0.146D+00-0.885D-01 0.407D+00 0.792D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.51D-06 MaxDP=1.38D-04 DE=-2.69D-07 OVMax= 3.19D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943621276227 Delta-E= -0.000000087287 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943621276227 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-08 BMatP= 6.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03-0.140D-02 0.224D-01-0.777D-02-0.159D+00-0.482D-02 + Coeff-Com: 0.115D+01 + Coeff: -0.175D-03-0.140D-02 0.224D-01-0.777D-02-0.159D+00-0.482D-02 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.26D-06 MaxDP=1.76D-04 DE=-8.73D-08 OVMax= 3.99D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943621343271 Delta-E= -0.000000067044 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943621343271 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-08 BMatP= 1.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-03-0.823D-02 0.304D-01 0.185D-01-0.899D-01-0.160D+00 + Coeff-Com: 0.166D-01 0.119D+01 + Coeff: 0.981D-03-0.823D-02 0.304D-01 0.185D-01-0.899D-01-0.160D+00 + Coeff: 0.166D-01 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.94D-04 DE=-6.70D-08 OVMax= 4.39D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943621408869 Delta-E= -0.000000065598 Rises=F Damp=F + DIIS: error= 1.54D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943621408869 IErMin= 9 ErrMin= 1.54D-05 + ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-03 0.254D-02-0.182D-01 0.929D-03 0.100D+00 0.347D-01 + Coeff-Com: -0.594D+00-0.230D+00 0.170D+01 + Coeff: -0.130D-03 0.254D-02-0.182D-01 0.929D-03 0.100D+00 0.347D-01 + Coeff: -0.594D+00-0.230D+00 0.170D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.82D-06 MaxDP=3.15D-04 DE=-6.56D-08 OVMax= 7.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943621508431 Delta-E= -0.000000099563 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943621508431 IErMin=10 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-02 0.117D-01-0.436D-01-0.263D-01 0.122D+00 0.223D+00 + Coeff-Com: 0.684D-01-0.168D+01-0.231D+00 0.256D+01 + Coeff: -0.142D-02 0.117D-01-0.436D-01-0.263D-01 0.122D+00 0.223D+00 + Coeff: 0.684D-01-0.168D+01-0.231D+00 0.256D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.06D-06 MaxDP=7.51D-04 DE=-9.96D-08 OVMax= 1.70D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943621719393 Delta-E= -0.000000210962 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943621719393 IErMin=11 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-09 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.487D-02 0.321D-01 0.145D-02-0.169D+00-0.889D-01 + Coeff-Com: 0.944D+00 0.515D+00-0.272D+01-0.281D+00 0.278D+01 + Coeff: 0.311D-03-0.487D-02 0.321D-01 0.145D-02-0.169D+00-0.889D-01 + Coeff: 0.944D+00 0.515D+00-0.272D+01-0.281D+00 0.278D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-05 MaxDP=1.56D-03 DE=-2.11D-07 OVMax= 3.52D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943622045682 Delta-E= -0.000000326289 Rises=F Damp=F + DIIS: error= 7.31D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943622045682 IErMin=12 ErrMin= 7.31D-06 + ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-09 BMatP= 7.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D-02-0.139D-01 0.577D-01 0.286D-01-0.192D+00-0.271D+00 + Coeff-Com: 0.293D+00 0.198D+01-0.810D+00-0.277D+01 0.111D+01 0.160D+01 + Coeff: 0.160D-02-0.139D-01 0.577D-01 0.286D-01-0.192D+00-0.271D+00 + Coeff: 0.293D+00 0.198D+01-0.810D+00-0.277D+01 0.111D+01 0.160D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.94D-05 MaxDP=1.61D-03 DE=-3.26D-07 OVMax= 3.64D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943622227815 Delta-E= -0.000000182133 Rises=F Damp=F + DIIS: error= 2.66D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943622227815 IErMin=13 ErrMin= 2.66D-06 + ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.95D-10 BMatP= 3.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-04 0.742D-03-0.836D-02 0.283D-02 0.494D-01 0.207D-01 + Coeff-Com: -0.361D+00-0.286D-01 0.103D+01-0.134D+00-0.102D+01 0.753D-01 + Coeff-Com: 0.137D+01 + Coeff: 0.130D-04 0.742D-03-0.836D-02 0.283D-02 0.494D-01 0.207D-01 + Coeff: -0.361D+00-0.286D-01 0.103D+01-0.134D+00-0.102D+01 0.753D-01 + Coeff: 0.137D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.84D-06 MaxDP=7.33D-04 DE=-1.82D-07 OVMax= 1.66D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943622258554 Delta-E= -0.000000030739 Rises=F Damp=F + DIIS: error= 9.89D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943622258554 IErMin=14 ErrMin= 9.89D-07 + ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-10 BMatP= 9.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-03 0.372D-02-0.166D-01-0.652D-02 0.562D-01 0.790D-01 + Coeff-Com: -0.143D+00-0.529D+00 0.368D+00 0.716D+00-0.430D+00-0.431D+00 + Coeff-Com: 0.252D+00 0.108D+01 + Coeff: -0.411D-03 0.372D-02-0.166D-01-0.652D-02 0.562D-01 0.790D-01 + Coeff: -0.143D+00-0.529D+00 0.368D+00 0.716D+00-0.430D+00-0.431D+00 + Coeff: 0.252D+00 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.53D-06 MaxDP=2.10D-04 DE=-3.07D-08 OVMax= 4.74D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943622261389 Delta-E= -0.000000002835 Rises=F Damp=F + DIIS: error= 5.55D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943622261389 IErMin=15 ErrMin= 5.55D-07 + ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-11 BMatP= 2.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-04-0.568D-03 0.377D-02 0.399D-03-0.188D-01-0.107D-01 + Coeff-Com: 0.949D-01 0.778D-01-0.278D+00-0.628D-01 0.284D+00 0.274D-01 + Coeff-Com: -0.328D+00-0.171D+00 0.138D+01 + Coeff: 0.406D-04-0.568D-03 0.377D-02 0.399D-03-0.188D-01-0.107D-01 + Coeff: 0.949D-01 0.778D-01-0.278D+00-0.628D-01 0.284D+00 0.274D-01 + Coeff: -0.328D+00-0.171D+00 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.11D-07 MaxDP=5.77D-05 DE=-2.84D-09 OVMax= 1.30D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943622261789 Delta-E= -0.000000000400 Rises=F Damp=F + DIIS: error= 3.24D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943622261789 IErMin=16 ErrMin= 3.24D-07 + ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-11 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-03-0.110D-02 0.512D-02 0.192D-02-0.183D-01-0.229D-01 + Coeff-Com: 0.501D-01 0.161D+00-0.132D+00-0.214D+00 0.151D+00 0.129D+00 + Coeff-Com: -0.110D+00-0.375D+00 0.209D+00 0.116D+01 + Coeff: 0.119D-03-0.110D-02 0.512D-02 0.192D-02-0.183D-01-0.229D-01 + Coeff: 0.501D-01 0.161D+00-0.132D+00-0.214D+00 0.151D+00 0.129D+00 + Coeff: -0.110D+00-0.375D+00 0.209D+00 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.37D-07 MaxDP=1.77D-05 DE=-4.00D-10 OVMax= 3.98D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943622261876 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 1.44D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943622261876 IErMin=17 ErrMin= 1.44D-07 + ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.60D-12 BMatP= 2.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-07 0.649D-04-0.706D-03 0.846D-04 0.441D-02 0.777D-03 + Coeff-Com: -0.275D-01-0.629D-02 0.848D-01-0.930D-02-0.847D-01 0.156D-01 + Coeff-Com: 0.103D+00-0.193D-01-0.476D+00 0.260D+00 0.115D+01 + Coeff: -0.352D-07 0.649D-04-0.706D-03 0.846D-04 0.441D-02 0.777D-03 + Coeff: -0.275D-01-0.629D-02 0.848D-01-0.930D-02-0.847D-01 0.156D-01 + Coeff: 0.103D+00-0.193D-01-0.476D+00 0.260D+00 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.09D-07 MaxDP=7.46D-06 DE=-8.66D-11 OVMax= 1.66D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943622261892 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 4.34D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943622261892 IErMin=18 ErrMin= 4.34D-08 + ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.97D-13 BMatP= 6.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-04 0.198D-03-0.101D-02-0.316D-03 0.416D-02 0.387D-02 + Coeff-Com: -0.152D-01-0.286D-01 0.442D-01 0.323D-01-0.474D-01-0.150D-01 + Coeff-Com: 0.433D-01 0.536D-01-0.146D+00-0.123D+00 0.253D+00 0.943D+00 + Coeff: -0.198D-04 0.198D-03-0.101D-02-0.316D-03 0.416D-02 0.387D-02 + Coeff: -0.152D-01-0.286D-01 0.442D-01 0.323D-01-0.474D-01-0.150D-01 + Coeff: 0.433D-01 0.536D-01-0.146D+00-0.123D+00 0.253D+00 0.943D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.28D-08 MaxDP=1.19D-06 DE=-1.59D-11 OVMax= 2.67D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943622261902 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943622261902 IErMin=19 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-13 BMatP= 9.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-05 0.810D-05 0.252D-04-0.609D-04-0.331D-03 0.191D-03 + Coeff-Com: 0.343D-02-0.189D-02-0.101D-01 0.474D-02 0.942D-02-0.372D-02 + Coeff-Com: -0.140D-01 0.115D-01 0.755D-01-0.749D-01-0.211D+00 0.179D+00 + Coeff-Com: 0.103D+01 + Coeff: -0.186D-05 0.810D-05 0.252D-04-0.609D-04-0.331D-03 0.191D-03 + Coeff: 0.343D-02-0.189D-02-0.101D-01 0.474D-02 0.942D-02-0.372D-02 + Coeff: -0.140D-01 0.115D-01 0.755D-01-0.749D-01-0.211D+00 0.179D+00 + Coeff: 0.103D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.66D-09 MaxDP=3.15D-07 DE=-1.00D-11 OVMax= 7.34D-07 + + SCF Done: E(UwB97XD) = -668.943622262 A.U. after 19 cycles + NFock= 19 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650266173365D+02 PE=-2.333696802948D+03 EE= 6.192704316587D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 1189.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7943. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 113.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.07553182D-01-5.77209544D-02 9.24711309D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000084104 -0.000064724 0.000156382 + 2 6 -0.000058651 -0.000060821 -0.000376049 + 3 6 -0.000139494 0.000101039 0.000130368 + 4 6 0.000280905 0.000135372 0.000088588 + 5 6 -0.000154093 0.000047048 0.000028112 + 6 6 0.000138861 -0.000015803 -0.000034925 + 7 6 0.000021033 0.000045783 0.000010987 + 8 6 -0.000091449 -0.000171193 -0.000181899 + 9 1 0.000002529 0.000003639 0.000004037 + 10 1 -0.000023623 0.000002420 0.000038493 + 11 1 -0.000071257 0.000015064 0.000016830 + 12 1 -0.000053633 -0.000046342 0.000053038 + 13 1 0.000051530 -0.000039607 0.000037732 + 14 1 -0.000016097 0.000048541 0.000037437 + 15 1 0.000042811 -0.000035962 -0.000013076 + 16 1 -0.000013478 0.000035542 0.000003945 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000376049 RMS 0.000100712 + Leave Link 716 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000215363 RMS 0.000061284 + Search for a local minimum. + Step number 69 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .61284D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 69 + DE= -2.02D-06 DEPred=-6.47D-07 R= 3.12D+00 + TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0386D-01 3.7632D-01 + Trust test= 3.12D+00 RLast= 1.25D-01 DXMaxT set to 3.76D-01 + ITU= 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 + ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 + ITU= 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00003 0.00005 0.00046 0.00101 0.00300 + Eigenvalues --- 0.00589 0.00980 0.01268 0.01560 0.01881 + Eigenvalues --- 0.02098 0.02331 0.03870 0.04115 0.04938 + Eigenvalues --- 0.08413 0.08868 0.09556 0.10313 0.10655 + Eigenvalues --- 0.11135 0.11527 0.13092 0.14414 0.15625 + Eigenvalues --- 0.17693 0.18911 0.21651 0.25946 0.28733 + Eigenvalues --- 0.33550 0.34365 0.35430 0.35536 0.36666 + Eigenvalues --- 0.38319 0.38469 0.38553 0.38597 0.41202 + Eigenvalues --- 0.42737 0.71662 + Eigenvalue 1 is 3.38D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.53315 -0.52950 -0.52695 -0.34810 0.17183 + D6 D8 D4 D15 D14 + 1 -0.04187 -0.03691 -0.03227 -0.02067 -0.02013 + Eigenvalue 2 is 5.05D-05 Eigenvector: + R2 D2 D1 D3 A1 + 1 0.97001 0.12748 0.12710 0.12704 -0.09241 + D6 D4 D8 D7 D5 + 1 -0.02173 -0.02104 -0.02023 -0.01322 -0.01253 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 + RFO step: Lambda=-4.63417055D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.33D-08 SmlDif= 1.00D-05 + RMS Error= 0.2372032599D-03 NUsed= 5 EDIIS=F + Point number 5 has GDIIS coefficient -1.34D+01 and has been removed + DidBck=F Rises=F RFO-DIIS coefs: 3.76616 -2.55013 -7.15445 6.93842 0.00000 + Iteration 1 RMS(Cart)= 0.16242060 RMS(Int)= 0.00980001 + Iteration 2 RMS(Cart)= 0.03215428 RMS(Int)= 0.00033615 + Iteration 3 RMS(Cart)= 0.00039999 RMS(Int)= 0.00000962 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000962 + ITry= 1 IFail=0 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 3.76D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44067 -0.00016 0.00044 -0.00007 0.00037 3.44103 + R2 9.32326 0.00000 0.20221 -0.00226 0.19995 9.52321 + R3 2.81240 0.00011 -0.00030 0.00014 -0.00016 2.81224 + R4 2.10315 -0.00003 0.00020 -0.00005 0.00015 2.10331 + R5 2.08051 0.00003 -0.00020 0.00007 -0.00013 2.08038 + R6 2.79859 0.00022 -0.00005 -0.00008 -0.00013 2.79845 + R7 2.80596 0.00011 -0.00037 0.00012 -0.00025 2.80571 + R8 2.78909 -0.00006 0.00020 0.00004 0.00025 2.78933 + R9 2.08115 -0.00001 0.00001 0.00000 0.00002 2.08117 + R10 2.80922 0.00007 -0.00033 0.00009 -0.00023 2.80899 + R11 2.07860 0.00007 -0.00011 -0.00001 -0.00012 2.07848 + R12 2.65247 0.00010 0.00032 -0.00029 0.00004 2.65251 + R13 2.06675 0.00001 -0.00003 0.00002 -0.00001 2.06673 + R14 2.62525 0.00016 -0.00068 0.00014 -0.00054 2.62471 + R15 2.06736 0.00003 -0.00007 0.00002 -0.00005 2.06731 + R16 2.06705 0.00000 -0.00001 0.00005 0.00003 2.06709 + A1 1.78214 -0.00005 -0.12014 -0.04148 -0.16162 1.62052 + A2 1.99130 0.00018 -0.00045 -0.00003 -0.00048 1.99083 + A3 1.80004 -0.00004 -0.00103 0.00029 -0.00074 1.79930 + A4 1.90189 -0.00012 0.00111 -0.00011 0.00100 1.90289 + A5 1.95353 0.00000 -0.00041 0.00018 -0.00022 1.95330 + A6 1.95351 -0.00004 0.00045 -0.00016 0.00028 1.95380 + A7 1.85272 0.00001 0.00028 -0.00014 0.00014 1.85286 + A8 2.13380 0.00011 0.00004 0.00005 0.00013 2.13394 + A9 2.10065 -0.00014 -0.00011 0.00013 0.00006 2.10071 + A10 1.97476 0.00001 0.00008 -0.00005 0.00005 1.97481 + A11 1.96453 0.00003 -0.00013 0.00000 -0.00014 1.96438 + A12 2.06523 -0.00003 -0.00033 0.00005 -0.00027 2.06496 + A13 2.06487 0.00003 -0.00056 0.00004 -0.00051 2.06436 + A14 1.96763 0.00003 -0.00027 0.00008 -0.00019 1.96744 + A15 2.07682 0.00002 -0.00019 -0.00001 -0.00020 2.07662 + A16 2.06991 -0.00005 0.00025 -0.00014 0.00010 2.07001 + A17 2.06924 -0.00001 -0.00006 0.00012 0.00006 2.06930 + A18 2.11095 -0.00003 0.00011 -0.00004 0.00007 2.11102 + A19 2.10080 0.00004 -0.00005 -0.00009 -0.00015 2.10066 + A20 2.13502 0.00004 -0.00009 0.00003 -0.00007 2.13495 + A21 2.07223 -0.00004 0.00002 0.00001 0.00003 2.07226 + A22 2.07282 0.00000 0.00007 -0.00005 0.00003 2.07285 + A23 2.08207 -0.00006 0.00031 -0.00012 0.00018 2.08225 + A24 2.09063 0.00003 -0.00027 0.00003 -0.00023 2.09039 + A25 2.10993 0.00004 -0.00003 0.00007 0.00004 2.10997 + D1 -0.36228 0.00003 -0.13309 -0.04478 -0.17787 -0.54014 + D2 -2.48512 -0.00005 -0.13166 -0.04518 -0.17684 -2.66196 + D3 1.83499 0.00001 -0.13194 -0.04511 -0.17704 1.65795 + D4 2.37092 -0.00003 0.00332 -0.00207 0.00126 2.37218 + D5 -1.20219 -0.00006 0.00370 -0.00174 0.00195 -1.20023 + D6 -1.87653 0.00005 0.00142 -0.00159 -0.00017 -1.87670 + D7 0.83355 0.00002 0.00179 -0.00126 0.00052 0.83407 + D8 0.20103 0.00003 0.00181 -0.00176 0.00006 0.20109 + D9 2.91112 0.00000 0.00219 -0.00143 0.00075 2.91186 + D10 1.88153 -0.00004 0.00062 0.00008 0.00071 1.88223 + D11 -1.89125 0.00001 -0.00105 0.00022 -0.00084 -1.89208 + D12 -0.85673 0.00003 0.00034 -0.00027 0.00006 -0.85667 + D13 1.65368 0.00008 -0.00134 -0.00013 -0.00148 1.65220 + D14 -2.28679 -0.00004 -0.00150 0.00032 -0.00118 -2.28796 + D15 0.89041 -0.00001 -0.00173 0.00085 -0.00088 0.88953 + D16 0.45998 -0.00004 -0.00117 0.00065 -0.00053 0.45945 + D17 -2.64601 -0.00001 -0.00141 0.00118 -0.00023 -2.64624 + D18 0.88805 -0.00002 0.00063 -0.00036 0.00027 0.88831 + D19 -1.65396 -0.00001 0.00089 -0.00020 0.00068 -1.65327 + D20 -1.62251 -0.00005 0.00222 -0.00050 0.00172 -1.62079 + D21 2.11867 -0.00003 0.00247 -0.00034 0.00213 2.12081 + D22 -0.52446 -0.00001 -0.00084 0.00064 -0.00020 -0.52466 + D23 2.54626 -0.00002 -0.00100 0.00055 -0.00045 2.54581 + D24 2.02013 0.00000 -0.00125 0.00053 -0.00073 2.01941 + D25 -1.19233 -0.00001 -0.00141 0.00044 -0.00098 -1.19331 + D26 0.12676 0.00001 -0.00002 -0.00029 -0.00031 0.12645 + D27 -3.10068 0.00001 -0.00007 -0.00040 -0.00047 -3.10114 + D28 -2.94438 0.00003 0.00013 -0.00021 -0.00008 -2.94446 + D29 0.11137 0.00003 0.00008 -0.00031 -0.00023 0.11114 + D30 -0.09403 -0.00001 0.00111 -0.00036 0.00075 -0.09329 + D31 3.01155 -0.00004 0.00134 -0.00090 0.00044 3.01199 + D32 3.13343 -0.00001 0.00116 -0.00026 0.00090 3.13433 + D33 -0.04417 -0.00004 0.00139 -0.00080 0.00059 -0.04358 + Item Value Threshold Converged? + Maximum Force 0.000215 0.000450 YES + RMS Force 0.000061 0.000300 YES + Maximum Displacement 1.167334 0.001800 NO + RMS Displacement 0.190391 0.001200 NO + Predicted change in Energy=-1.539058D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.864786 -1.641155 -0.962366 + 2 6 0 -1.436875 -1.502662 0.159072 + 3 6 0 -0.624419 -0.272154 -0.042001 + 4 6 0 -0.135302 0.546172 1.091184 + 5 6 0 1.319794 0.412149 1.299664 + 6 6 0 2.100587 0.625274 0.052873 + 7 6 0 1.510026 0.287334 -1.174831 + 8 6 0 0.179388 -0.097239 -1.278000 + 9 1 0 -3.464703 3.355719 -1.222336 + 10 1 0 -0.854242 -2.425486 -0.059451 + 11 1 0 -1.786145 -1.599751 1.198563 + 12 1 0 -0.598536 1.530442 1.262953 + 13 1 0 1.687880 -0.320600 2.032696 + 14 1 0 3.086883 1.097043 0.080545 + 15 1 0 2.095995 0.406936 -2.090863 + 16 1 0 -0.290038 -0.239049 -2.255777 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.820915 0.000000 + 3 C 2.782172 1.488175 0.000000 + 4 C 4.056051 2.600124 1.480878 0.000000 + 5 C 5.181076 3.544951 2.459329 1.476052 0.000000 + 6 C 5.551787 4.129531 2.870546 2.466485 1.486455 + 7 C 4.785728 3.696973 2.480360 2.812281 2.484933 + 8 C 3.427871 2.579282 1.484720 2.475083 2.864324 + 9 H 5.039467 5.442815 4.756245 4.932629 6.157636 + 10 H 2.339384 1.113022 2.165632 3.266739 3.824369 + 11 H 2.415532 1.100890 2.156645 2.709575 3.702002 + 12 H 4.488537 3.334829 2.225518 1.101308 2.220792 + 13 H 5.607230 3.830383 3.106999 2.227495 1.099885 + 14 H 6.633834 5.218143 3.957712 3.421597 2.253427 + 15 H 5.484299 4.603253 3.472701 3.888894 3.478245 + 16 H 3.204395 2.956932 2.239132 3.441316 3.956864 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403646 0.000000 + 8 C 2.446273 1.388934 0.000000 + 9 H 6.328818 5.845098 5.020499 0.000000 + 10 H 4.248619 3.767390 2.823824 6.448964 0.000000 + 11 H 4.622773 4.478709 3.500603 5.764979 1.769995 + 12 H 3.093363 3.454583 3.116240 4.209894 4.178936 + 13 H 2.232645 3.269472 3.645017 7.117560 3.907686 + 14 H 1.093669 2.172113 3.424249 7.051411 5.287747 + 15 H 2.154831 1.093974 2.142037 6.353819 4.566524 + 16 H 3.433949 2.164660 1.093855 4.906001 3.150029 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.348532 0.000000 + 13 H 3.794846 3.040816 0.000000 + 14 H 5.680587 3.894643 2.788873 0.000000 + 15 H 5.469746 4.446442 4.207090 2.484577 0.000000 + 16 H 4.002788 3.950662 4.723326 4.318233 2.477427 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7179961 0.9267617 0.8409339 + Leave Link 202 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.6391369219 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071987936 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.6319381283 Hartrees. + Leave Link 301 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2729 LenP2D= 7959. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.011168 -0.024877 -0.089411 + Rot= 0.999748 0.015088 0.014187 -0.008654 Ang= 2.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:56:46 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.937801597154 + DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.937801597154 IErMin= 1 ErrMin= 2.99D-03 + ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 1.07D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.702 Goal= 0.100 Shift= 0.000 + T= 113. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.738 Goal= 0.100 Shift= 0.000 + T= 113. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.86D-04 MaxDP=1.00D-02 OVMax= 1.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943062465537 Delta-E= -0.005260868382 Rises=F Damp=F + DIIS: error= 8.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943062465537 IErMin= 2 ErrMin= 8.43D-04 + ErrMax= 8.43D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-04 BMatP= 1.07D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-04 MaxDP=2.84D-03 DE=-5.26D-03 OVMax= 8.52D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943567109721 Delta-E= -0.000504644184 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943567109721 IErMin= 3 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-05 BMatP= 5.83D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-01-0.225D+00 0.120D+01 + Coeff: 0.212D-01-0.225D+00 0.120D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.45D-05 MaxDP=1.21D-03 DE=-5.05D-04 OVMax= 3.46D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943604472276 Delta-E= -0.000037362555 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943604472276 IErMin= 4 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-05 BMatP= 3.46D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.220D+00 0.493D+00 0.694D+00 + Coeff: 0.323D-01-0.220D+00 0.493D+00 0.694D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-05 MaxDP=5.63D-04 DE=-3.74D-05 OVMax= 1.24D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943611939571 Delta-E= -0.000007467295 Rises=F Damp=F + DIIS: error= 8.03D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943611939571 IErMin= 5 ErrMin= 8.03D-05 + ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-06 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-03 0.140D-01-0.184D+00 0.112D+00 0.106D+01 + Coeff: 0.602D-03 0.140D-01-0.184D+00 0.112D+00 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.50D-05 MaxDP=5.17D-04 DE=-7.47D-06 OVMax= 1.22D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943614417215 Delta-E= -0.000002477644 Rises=F Damp=F + DIIS: error= 5.15D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943614417215 IErMin= 6 ErrMin= 5.15D-05 + ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-07 BMatP= 1.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-02 0.407D-01-0.148D+00-0.728D-01 0.377D+00 0.808D+00 + Coeff: -0.501D-02 0.407D-01-0.148D+00-0.728D-01 0.377D+00 0.808D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.30D-06 MaxDP=4.11D-04 DE=-2.48D-06 OVMax= 9.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943615219756 Delta-E= -0.000000802540 Rises=F Damp=F + DIIS: error= 5.24D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943615219756 IErMin= 6 ErrMin= 5.15D-05 + ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-07 BMatP= 5.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.311D-03-0.869D-03 0.254D-01-0.235D-01-0.176D+00 0.599D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.311D-03-0.869D-03 0.254D-01-0.235D-01-0.176D+00 0.599D-01 + Coeff: 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.04D-06 MaxDP=5.33D-04 DE=-8.03D-07 OVMax= 1.24D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943615871244 Delta-E= -0.000000651488 Rises=F Damp=F + DIIS: error= 4.95D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943615871244 IErMin= 8 ErrMin= 4.95D-05 + ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.922D-02 0.357D-01 0.153D-01-0.101D+00-0.180D+00 + Coeff-Com: 0.613D-01 0.118D+01 + Coeff: 0.110D-02-0.922D-02 0.357D-01 0.153D-01-0.101D+00-0.180D+00 + Coeff: 0.613D-01 0.118D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.41D-06 MaxDP=5.98D-04 DE=-6.51D-07 OVMax= 1.37D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943616501516 Delta-E= -0.000000630272 Rises=F Damp=F + DIIS: error= 4.73D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943616501516 IErMin= 9 ErrMin= 4.73D-05 + ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.815D-04 0.795D-03-0.125D-01 0.103D-01 0.796D-01-0.191D-01 + Coeff-Com: -0.494D+00-0.416D-02 0.144D+01 + Coeff: 0.815D-04 0.795D-03-0.125D-01 0.103D-01 0.796D-01-0.191D-01 + Coeff: -0.494D+00-0.416D-02 0.144D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.94D-06 MaxDP=8.16D-04 DE=-6.30D-07 OVMax= 1.86D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943617301338 Delta-E= -0.000000799822 Rises=F Damp=F + DIIS: error= 4.44D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943617301338 IErMin=10 ErrMin= 4.44D-05 + ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.82D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-02 0.123D-01-0.478D-01-0.219D-01 0.125D+00 0.245D+00 + Coeff-Com: 0.179D-01-0.156D+01-0.355D+00 0.259D+01 + Coeff: -0.151D-02 0.123D-01-0.478D-01-0.219D-01 0.125D+00 0.245D+00 + Coeff: 0.179D-01-0.156D+01-0.355D+00 0.259D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.06D-03 DE=-8.00D-07 OVMax= 4.68D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943619119082 Delta-E= -0.000001817744 Rises=F Damp=F + DIIS: error= 3.79D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943619119082 IErMin=11 ErrMin= 3.79D-05 + ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-08 BMatP= 9.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-03-0.488D-02 0.362D-01-0.124D-01-0.187D+00-0.454D-01 + Coeff-Com: 0.937D+00 0.439D+00-0.270D+01-0.678D+00 0.322D+01 + Coeff: 0.270D-03-0.488D-02 0.362D-01-0.124D-01-0.187D+00-0.454D-01 + Coeff: 0.937D+00 0.439D+00-0.270D+01-0.678D+00 0.322D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.16D-05 MaxDP=5.10D-03 DE=-1.82D-06 OVMax= 1.16D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943622486299 Delta-E= -0.000003367217 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943622486299 IErMin=12 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-08 BMatP= 7.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.157D-01 0.685D-01 0.204D-01-0.218D+00-0.294D+00 + Coeff-Com: 0.387D+00 0.194D+01-0.760D+00-0.311D+01 0.136D+01 0.162D+01 + Coeff: 0.179D-02-0.157D-01 0.685D-01 0.204D-01-0.218D+00-0.294D+00 + Coeff: 0.387D+00 0.194D+01-0.760D+00-0.311D+01 0.136D+01 0.162D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.66D-05 MaxDP=5.50D-03 DE=-3.37D-06 OVMax= 1.25D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943624316843 Delta-E= -0.000001830544 Rises=F Damp=F + DIIS: error= 6.68D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943624316843 IErMin=13 ErrMin= 6.68D-06 + ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.98D-09 BMatP= 3.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.889D-03-0.213D-03 0.712D-02 0.155D-01-0.225D-01 + Coeff-Com: -0.185D+00 0.149D+00 0.581D+00-0.241D+00-0.632D+00 0.176D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.171D-03-0.889D-03-0.213D-03 0.712D-02 0.155D-01-0.225D-01 + Coeff: -0.185D+00 0.149D+00 0.581D+00-0.241D+00-0.632D+00 0.176D+00 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.93D-05 MaxDP=1.58D-03 DE=-1.83D-06 OVMax= 3.61D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943624497035 Delta-E= -0.000000180192 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943624497035 IErMin=14 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-03 0.294D-02-0.132D-01-0.359D-02 0.400D-01 0.594D-01 + Coeff-Com: -0.776D-01-0.391D+00 0.126D+00 0.621D+00-0.250D+00-0.366D+00 + Coeff-Com: 0.121D-01 0.124D+01 + Coeff: -0.337D-03 0.294D-02-0.132D-01-0.359D-02 0.400D-01 0.594D-01 + Coeff: -0.776D-01-0.391D+00 0.126D+00 0.621D+00-0.250D+00-0.366D+00 + Coeff: 0.121D-01 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.03D-05 MaxDP=8.46D-04 DE=-1.80D-07 OVMax= 1.93D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943624527243 Delta-E= -0.000000030208 Rises=F Damp=F + DIIS: error= 3.70D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943624527243 IErMin=15 ErrMin= 3.70D-07 + ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-10 BMatP= 1.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-04 0.932D-04 0.123D-04-0.613D-03-0.203D-02 0.353D-02 + Coeff-Com: 0.191D-01-0.154D-01-0.668D-01 0.259D-01 0.672D-01-0.416D-01 + Coeff-Com: -0.123D+00 0.257D+00 0.877D+00 + Coeff: -0.180D-04 0.932D-04 0.123D-04-0.613D-03-0.203D-02 0.353D-02 + Coeff: 0.191D-01-0.154D-01-0.668D-01 0.259D-01 0.672D-01-0.416D-01 + Coeff: -0.123D+00 0.257D+00 0.877D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.20D-04 DE=-3.02D-08 OVMax= 2.74D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943624527821 Delta-E= -0.000000000578 Rises=F Damp=F + DIIS: error= 1.53D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943624527821 IErMin=16 ErrMin= 1.53D-07 + ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-04-0.181D-03 0.951D-03 0.119D-03-0.357D-02-0.308D-02 + Coeff-Com: 0.111D-01 0.243D-01-0.286D-01-0.369D-01 0.393D-01 0.125D-01 + Coeff-Com: -0.377D-01-0.285D-01 0.223D+00 0.828D+00 + Coeff: 0.188D-04-0.181D-03 0.951D-03 0.119D-03-0.357D-02-0.308D-02 + Coeff: 0.111D-01 0.243D-01-0.286D-01-0.369D-01 0.393D-01 0.125D-01 + Coeff: -0.377D-01-0.285D-01 0.223D+00 0.828D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.49D-08 MaxDP=7.03D-06 DE=-5.78D-10 OVMax= 1.64D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943624527842 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 8.49D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943624527842 IErMin=17 ErrMin= 8.49D-08 + ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-12 BMatP= 1.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-05-0.207D-04 0.543D-04 0.987D-04-0.667D-04-0.487D-03 + Coeff-Com: -0.137D-02 0.357D-02 0.507D-02-0.521D-02-0.356D-02 0.603D-02 + Coeff-Com: 0.127D-01-0.544D-01-0.113D+00 0.194D+00 0.957D+00 + Coeff: 0.299D-05-0.207D-04 0.543D-04 0.987D-04-0.667D-04-0.487D-03 + Coeff: -0.137D-02 0.357D-02 0.507D-02-0.521D-02-0.356D-02 0.603D-02 + Coeff: 0.127D-01-0.544D-01-0.113D+00 0.194D+00 0.957D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.61D-08 MaxDP=1.41D-06 DE=-2.09D-11 OVMax= 3.45D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943624527841 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.15D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -668.943624527842 IErMin=18 ErrMin= 3.15D-08 + ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.43D-13 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-05 0.341D-04-0.192D-03 0.341D-05 0.739D-03 0.622D-03 + Coeff-Com: -0.283D-02-0.434D-02 0.733D-02 0.688D-02-0.939D-02-0.187D-02 + Coeff-Com: 0.115D-01-0.626D-02-0.580D-01-0.791D-01 0.204D+00 0.931D+00 + Coeff: -0.336D-05 0.341D-04-0.192D-03 0.341D-05 0.739D-03 0.622D-03 + Coeff: -0.283D-02-0.434D-02 0.733D-02 0.688D-02-0.939D-02-0.187D-02 + Coeff: 0.115D-01-0.626D-02-0.580D-01-0.791D-01 0.204D+00 0.931D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.66D-09 MaxDP=3.25D-07 DE= 1.59D-12 OVMax= 8.74D-07 + + SCF Done: E(UwB97XD) = -668.943624528 A.U. after 18 cycles + NFock= 18 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0259 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650277643161D+02 PE=-2.334048908916D+03 EE= 6.194455819440D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0259, after 12.0001 + Leave Link 502 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 1125.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2729 LenP2D= 7959. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 113.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.00474636D-01-3.93078816D-02 1.29574178D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000076326 -0.000050598 0.000248177 + 2 6 -0.000024619 -0.000143213 -0.000524584 + 3 6 -0.000142859 0.000075716 0.000178572 + 4 6 0.000351708 0.000199343 0.000114677 + 5 6 -0.000279709 0.000055596 0.000050222 + 6 6 0.000241859 0.000003862 -0.000048339 + 7 6 0.000132671 0.000077183 -0.000003762 + 8 6 -0.000225284 -0.000210469 -0.000276499 + 9 1 -0.000015593 0.000015810 -0.000009783 + 10 1 -0.000034430 0.000027241 0.000061986 + 11 1 -0.000119821 0.000021965 0.000023209 + 12 1 -0.000066729 -0.000069102 0.000081360 + 13 1 0.000069694 -0.000056299 0.000076388 + 14 1 -0.000016961 0.000065242 0.000043758 + 15 1 0.000061970 -0.000054211 -0.000018711 + 16 1 -0.000008224 0.000041934 0.000003329 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000524584 RMS 0.000144881 + Leave Link 716 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000352523 RMS 0.000096181 + Search for a local minimum. + Step number 70 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .96181D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 55 56 57 + 58 59 60 61 63 + 64 65 66 67 68 + 69 70 + DE= -2.27D-06 DEPred=-1.54D-06 R= 1.47D+00 + TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 6.3290D-01 1.2014D+00 + Trust test= 1.47D+00 RLast= 4.00D-01 DXMaxT set to 6.33D-01 + ITU= 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 + ITU= 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 + ITU= 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00003 0.00005 0.00032 0.00199 0.00296 + Eigenvalues --- 0.00575 0.00973 0.01264 0.01546 0.01869 + Eigenvalues --- 0.02093 0.02330 0.03902 0.04107 0.04878 + Eigenvalues --- 0.08407 0.08826 0.09557 0.10313 0.10637 + Eigenvalues --- 0.11127 0.11526 0.13090 0.14422 0.15586 + Eigenvalues --- 0.17739 0.18880 0.21676 0.25911 0.28707 + Eigenvalues --- 0.33484 0.34386 0.35332 0.35595 0.36658 + Eigenvalues --- 0.38318 0.38468 0.38555 0.38601 0.41160 + Eigenvalues --- 0.42358 0.71605 + Eigenvalue 1 is 2.95D-05 Eigenvector: + R2 D3 D1 D2 D6 + 1 -0.54760 0.45217 0.45175 0.44873 0.14108 + D4 D8 A1 D14 D10 + 1 0.13358 0.12926 0.07670 0.07057 -0.06874 + Eigenvalue 2 is 5.31D-05 Eigenvector: + R2 D3 D1 D2 A1 + 1 0.82746 0.31561 0.31520 0.31431 -0.06951 + D6 D4 D8 D15 D14 + 1 0.05195 0.04930 0.04761 0.03262 0.03261 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 + RFO step: Lambda=-1.42798027D-06. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.38D-07 SmlDif= 1.00D-05 + RMS Error= 0.4345703170D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.31132 -0.56041 2.00692 -5.66229 4.90445 + Iteration 1 RMS(Cart)= 0.21755350 RMS(Int)= 0.01789574 + Iteration 2 RMS(Cart)= 0.03070740 RMS(Int)= 0.00025944 + Iteration 3 RMS(Cart)= 0.00047116 RMS(Int)= 0.00000176 + Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000176 + ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 6.33D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44103 -0.00019 -0.00339 -0.00019 -0.00359 3.43744 + R2 9.52321 0.00002 -0.12142 0.01719 -0.10423 9.41898 + R3 2.81224 0.00014 0.00196 0.00007 0.00203 2.81427 + R4 2.10331 -0.00005 0.00017 0.00000 0.00017 2.10347 + R5 2.08038 0.00006 0.00042 0.00002 0.00044 2.08082 + R6 2.79845 0.00028 0.00072 -0.00001 0.00071 2.79917 + R7 2.80571 0.00018 0.00105 0.00009 0.00115 2.80686 + R8 2.78933 -0.00010 -0.00074 -0.00006 -0.00080 2.78853 + R9 2.08117 -0.00002 -0.00024 -0.00002 -0.00026 2.08091 + R10 2.80899 0.00016 0.00017 0.00001 0.00018 2.80917 + R11 2.07848 0.00011 0.00036 -0.00001 0.00035 2.07883 + R12 2.65251 0.00017 -0.00033 -0.00028 -0.00061 2.65190 + R13 2.06673 0.00001 0.00000 0.00001 0.00000 2.06674 + R14 2.62471 0.00033 0.00108 0.00034 0.00142 2.62612 + R15 2.06731 0.00004 0.00015 0.00000 0.00015 2.06746 + R16 2.06709 0.00000 -0.00011 0.00000 -0.00012 2.06697 + A1 1.62052 0.00016 0.19897 -0.00244 0.19653 1.81706 + A2 1.99083 0.00035 0.00234 0.00029 0.00263 1.99346 + A3 1.79930 -0.00007 0.00258 0.00022 0.00280 1.80209 + A4 1.90289 -0.00022 -0.00170 -0.00025 -0.00195 1.90094 + A5 1.95330 -0.00003 0.00011 -0.00006 0.00005 1.95336 + A6 1.95380 -0.00008 -0.00159 -0.00012 -0.00171 1.95209 + A7 1.85286 0.00002 -0.00175 -0.00008 -0.00183 1.85103 + A8 2.13394 0.00008 -0.00261 -0.00044 -0.00305 2.13089 + A9 2.10071 -0.00011 -0.00315 0.00017 -0.00298 2.09772 + A10 1.97481 0.00002 -0.00042 -0.00020 -0.00062 1.97419 + A11 1.96438 0.00005 0.00137 -0.00005 0.00132 1.96571 + A12 2.06496 -0.00003 0.00070 0.00008 0.00078 2.06574 + A13 2.06436 0.00003 0.00217 0.00006 0.00222 2.06659 + A14 1.96744 0.00005 0.00065 0.00007 0.00073 1.96817 + A15 2.07662 0.00002 0.00071 0.00007 0.00077 2.07740 + A16 2.07001 -0.00007 -0.00053 0.00007 -0.00045 2.06956 + A17 2.06930 -0.00002 -0.00068 0.00013 -0.00056 2.06874 + A18 2.11102 -0.00004 -0.00001 -0.00004 -0.00005 2.11097 + A19 2.10066 0.00006 0.00070 -0.00004 0.00066 2.10132 + A20 2.13495 0.00003 0.00059 -0.00002 0.00057 2.13553 + A21 2.07226 -0.00004 -0.00028 0.00006 -0.00022 2.07204 + A22 2.07285 0.00001 -0.00024 -0.00005 -0.00029 2.07256 + A23 2.08225 -0.00010 0.00022 -0.00016 0.00006 2.08232 + A24 2.09039 0.00005 -0.00008 0.00015 0.00007 2.09047 + A25 2.10997 0.00005 -0.00014 0.00001 -0.00013 2.10984 + D1 -0.54014 0.00004 0.20618 -0.00202 0.20416 -0.33598 + D2 -2.66196 -0.00007 0.20302 -0.00225 0.20077 -2.46119 + D3 1.65795 0.00002 0.20446 -0.00216 0.20230 1.86025 + D4 2.37218 -0.00005 0.02675 0.00180 0.02855 2.40073 + D5 -1.20023 -0.00008 0.00989 0.00046 0.01035 -1.18988 + D6 -1.87670 0.00008 0.03173 0.00223 0.03397 -1.84274 + D7 0.83407 0.00005 0.01487 0.00089 0.01577 0.84984 + D8 0.20109 0.00003 0.02849 0.00201 0.03050 0.23159 + D9 2.91186 0.00000 0.01163 0.00067 0.01230 2.92416 + D10 1.88223 -0.00004 -0.01344 -0.00187 -0.01531 1.86693 + D11 -1.89208 0.00003 -0.00639 -0.00173 -0.00812 -1.90020 + D12 -0.85667 0.00002 0.00292 -0.00071 0.00221 -0.85446 + D13 1.65220 0.00009 0.00996 -0.00056 0.00940 1.66159 + D14 -2.28796 -0.00003 0.01345 0.00234 0.01579 -2.27217 + D15 0.88953 0.00000 0.01337 0.00221 0.01558 0.90511 + D16 0.45945 -0.00004 -0.00243 0.00104 -0.00139 0.45807 + D17 -2.64624 -0.00002 -0.00251 0.00091 -0.00160 -2.64784 + D18 0.88831 -0.00001 -0.00084 -0.00012 -0.00096 0.88735 + D19 -1.65327 0.00000 -0.00197 -0.00048 -0.00244 -1.65572 + D20 -1.62079 -0.00006 -0.00731 -0.00027 -0.00758 -1.62837 + D21 2.12081 -0.00005 -0.00843 -0.00063 -0.00907 2.11174 + D22 -0.52466 -0.00001 -0.00088 0.00068 -0.00021 -0.52487 + D23 2.54581 -0.00003 -0.00083 0.00150 0.00066 2.54647 + D24 2.01941 0.00001 0.00069 0.00103 0.00173 2.02114 + D25 -1.19331 -0.00001 0.00074 0.00185 0.00260 -1.19071 + D26 0.12645 0.00002 0.00170 -0.00036 0.00134 0.12779 + D27 -3.10114 0.00002 0.00275 -0.00052 0.00223 -3.09891 + D28 -2.94446 0.00004 0.00168 -0.00118 0.00051 -2.94395 + D29 0.11114 0.00004 0.00273 -0.00134 0.00140 0.11254 + D30 -0.09329 -0.00003 -0.00029 -0.00055 -0.00084 -0.09412 + D31 3.01199 -0.00005 -0.00020 -0.00041 -0.00061 3.01138 + D32 3.13433 -0.00002 -0.00133 -0.00040 -0.00173 3.13260 + D33 -0.04358 -0.00005 -0.00125 -0.00026 -0.00151 -0.04508 + Item Value Threshold Converged? + Maximum Force 0.000353 0.000450 YES + RMS Force 0.000096 0.000300 YES + Maximum Displacement 1.466778 0.001800 NO + RMS Displacement 0.240157 0.001200 NO + Predicted change in Energy=-3.729474D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.920028 -1.511545 -0.848502 + 2 6 0 -1.430786 -1.482341 0.195591 + 3 6 0 -0.615204 -0.243466 0.061896 + 4 6 0 -0.025840 0.441198 1.235779 + 5 6 0 1.435367 0.256378 1.326317 + 6 6 0 2.136119 0.581216 0.056178 + 7 6 0 1.454644 0.384199 -1.154647 + 8 6 0 0.108828 0.041236 -1.203377 + 9 1 0 -3.691778 3.276484 -1.998521 + 10 1 0 -0.870607 -2.386142 -0.133586 + 11 1 0 -1.723653 -1.669338 1.240449 + 12 1 0 -0.451741 1.408271 1.545552 + 13 1 0 1.832893 -0.554855 1.954030 + 14 1 0 3.135077 1.026362 0.062873 + 15 1 0 1.981134 0.583691 -2.092712 + 16 1 0 -0.428917 0.011623 -2.155395 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819017 0.000000 + 3 C 2.783714 1.489249 0.000000 + 4 C 4.066172 2.599205 1.481255 0.000000 + 5 C 5.179271 3.537869 2.460375 1.475629 0.000000 + 6 C 5.546414 4.123168 2.872265 2.466806 1.486548 + 7 C 4.777586 3.692266 2.481574 2.812334 2.484329 + 8 C 3.422139 2.578529 1.485326 2.475397 2.864497 + 9 H 4.984312 5.707243 5.108882 5.651429 6.816392 + 10 H 2.340117 1.113110 2.166681 3.253098 3.798914 + 11 H 2.412452 1.101121 2.156562 2.708682 3.700698 + 12 H 4.511016 3.337149 2.226251 1.101173 2.221733 + 13 H 5.599973 3.821511 3.109713 2.227756 1.100069 + 14 H 6.628414 5.211364 3.959428 3.421918 2.253482 + 15 H 5.473524 4.598481 3.473830 3.889358 3.477751 + 16 H 3.199007 2.960204 2.239676 3.441957 3.956991 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403325 0.000000 + 8 C 2.447032 1.389683 0.000000 + 9 H 6.741709 5.963481 5.054077 0.000000 + 10 H 4.228667 3.758211 2.827704 6.595629 0.000000 + 11 H 4.622265 4.478290 3.500906 6.231019 1.769030 + 12 H 3.098270 3.460362 3.120839 5.152525 4.170435 + 13 H 2.232588 3.269369 3.646498 7.798963 3.875651 + 14 H 1.093671 2.172230 3.425207 7.477857 5.265860 + 15 H 2.154473 1.094054 2.142593 6.280282 4.559662 + 16 H 3.434370 2.165205 1.093793 4.618461 3.167346 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344029 0.000000 + 13 H 3.794772 3.039782 0.000000 + 14 H 5.679854 3.899930 2.787904 0.000000 + 15 H 5.469146 4.453738 4.206470 2.484771 0.000000 + 16 H 4.004214 3.955775 4.724834 4.318849 2.477809 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6756723 0.9279852 0.8353432 + Leave Link 202 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4217798989 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071803787 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4145995202 Hartrees. + Leave Link 301 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.025497 0.019919 0.106294 + Rot= 0.999644 -0.018866 -0.016326 0.009500 Ang= -3.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.934446563971 + DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.934446563971 IErMin= 1 ErrMin= 4.28D-03 + ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-02 BMatP= 1.69D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.702 Goal= 0.100 Shift= 0.000 + T= 328. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.740 Goal= 0.100 Shift= 0.000 + T= 328. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.25D-04 MaxDP=1.34D-02 OVMax= 2.19D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942741333496 Delta-E= -0.008294769525 Rises=F Damp=F + DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942741333496 IErMin= 2 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.25D-04 BMatP= 1.69D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + T= 163. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 163. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.36D-04 MaxDP=3.87D-03 DE=-8.29D-03 OVMax= 1.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943534490467 Delta-E= -0.000793156971 Rises=F Damp=F + DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943534490467 IErMin= 3 ErrMin= 3.40D-04 + ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-05 BMatP= 9.25D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.138D+00 0.113D+01 + Coeff: 0.541D-02-0.138D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.10D-05 MaxDP=1.95D-03 DE=-7.93D-04 OVMax= 3.77D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943589902799 Delta-E= -0.000055412332 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943589902799 IErMin= 4 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-05 BMatP= 6.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-01-0.235D+00 0.524D+00 0.677D+00 + Coeff: 0.339D-01-0.235D+00 0.524D+00 0.677D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.50D-05 MaxDP=8.49D-04 DE=-5.54D-05 OVMax= 1.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943605129508 Delta-E= -0.000015226709 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943605129508 IErMin= 5 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-06 BMatP= 3.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-02 0.700D-03-0.144D+00 0.689D-01 0.107D+01 + Coeff: 0.247D-02 0.700D-03-0.144D+00 0.689D-01 0.107D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-05 MaxDP=6.21D-04 DE=-1.52D-05 OVMax= 1.39D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943608565218 Delta-E= -0.000003435709 Rises=F Damp=F + DIIS: error= 5.61D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943608565218 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-07 BMatP= 2.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.464D-02 0.390D-01-0.142D+00-0.865D-01 0.398D+00 0.796D+00 + Coeff: -0.464D-02 0.390D-01-0.142D+00-0.865D-01 0.398D+00 0.796D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.79D-06 MaxDP=4.85D-04 DE=-3.44D-06 OVMax= 1.12D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943609643611 Delta-E= -0.000001078393 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943609643611 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-07 BMatP= 7.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-03 0.919D-04 0.186D-01-0.105D-01-0.154D+00 0.215D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.378D-03 0.919D-04 0.186D-01-0.105D-01-0.154D+00 0.215D-01 + Coeff: 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.93D-06 MaxDP=6.12D-04 DE=-1.08D-06 OVMax= 1.39D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943610476774 Delta-E= -0.000000833163 Rises=F Damp=F + DIIS: error= 5.66D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943610476774 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.950D-03-0.802D-02 0.296D-01 0.187D-01-0.863D-01-0.164D+00 + Coeff-Com: -0.471D-02 0.121D+01 + Coeff: 0.950D-03-0.802D-02 0.296D-01 0.187D-01-0.863D-01-0.164D+00 + Coeff: -0.471D-02 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.55D-06 MaxDP=6.97D-04 DE=-8.33D-07 OVMax= 1.57D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943611311381 Delta-E= -0.000000834607 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943611311381 IErMin= 9 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-04 0.993D-03-0.127D-01 0.374D-02 0.831D-01 0.557D-02 + Coeff-Com: -0.537D+00-0.119D+00 0.157D+01 + Coeff: 0.541D-04 0.993D-03-0.127D-01 0.374D-02 0.831D-01 0.557D-02 + Coeff: -0.537D+00-0.119D+00 0.157D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.26D-05 MaxDP=1.04D-03 DE=-8.35D-07 OVMax= 2.35D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943612475132 Delta-E= -0.000001163751 Rises=F Damp=F + DIIS: error= 5.07D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943612475132 IErMin=10 ErrMin= 5.07D-05 + ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-02 0.116D-01-0.430D-01-0.269D-01 0.118D+00 0.229D+00 + Coeff-Com: 0.102D+00-0.173D+01-0.182D+00 0.252D+01 + Coeff: -0.140D-02 0.116D-01-0.430D-01-0.269D-01 0.118D+00 0.229D+00 + Coeff: 0.102D+00-0.173D+01-0.182D+00 0.252D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.04D-05 MaxDP=2.51D-03 DE=-1.16D-06 OVMax= 5.68D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943614992092 Delta-E= -0.000002516960 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943614992092 IErMin=11 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-08 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-04-0.234D-02 0.214D-01-0.197D-02-0.128D+00-0.441D-01 + Coeff-Com: 0.747D+00 0.385D+00-0.225D+01-0.384D+00 0.266D+01 + Coeff: 0.351D-04-0.234D-02 0.214D-01-0.197D-02-0.128D+00-0.441D-01 + Coeff: 0.747D+00 0.385D+00-0.225D+01-0.384D+00 0.266D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.82D-05 MaxDP=4.83D-03 DE=-2.52D-06 OVMax= 1.09D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943618746481 Delta-E= -0.000003754389 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943618746481 IErMin=12 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-08 BMatP= 9.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.138D-01 0.567D-01 0.296D-01-0.186D+00-0.277D+00 + Coeff-Com: 0.186D+00 0.218D+01-0.767D+00-0.305D+01 0.117D+01 0.167D+01 + Coeff: 0.157D-02-0.138D-01 0.567D-01 0.296D-01-0.186D+00-0.277D+00 + Coeff: 0.186D+00 0.218D+01-0.767D+00-0.305D+01 0.117D+01 0.167D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-05 MaxDP=5.69D-03 DE=-3.75D-06 OVMax= 1.29D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943621371871 Delta-E= -0.000002625390 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943621371871 IErMin=13 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 5.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-04 0.110D-02-0.990D-02 0.858D-03 0.561D-01 0.304D-01 + Coeff-Com: -0.349D+00-0.126D+00 0.963D+00 0.152D+00-0.115D+01-0.405D-01 + Coeff-Com: 0.147D+01 + Coeff: -0.245D-04 0.110D-02-0.990D-02 0.858D-03 0.561D-01 0.304D-01 + Coeff: -0.349D+00-0.126D+00 0.963D+00 0.152D+00-0.115D+01-0.405D-01 + Coeff: 0.147D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.34D-05 MaxDP=2.78D-03 DE=-2.63D-06 OVMax= 6.27D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943621950726 Delta-E= -0.000000578855 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943621950726 IErMin=14 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.40D-09 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.496D-03 0.437D-02-0.184D-01-0.857D-02 0.575D-01 0.927D-01 + Coeff-Com: -0.777D-01-0.673D+00 0.246D+00 0.925D+00-0.355D+00-0.548D+00 + Coeff-Com: 0.117D-01 0.134D+01 + Coeff: -0.496D-03 0.437D-02-0.184D-01-0.857D-02 0.575D-01 0.927D-01 + Coeff: -0.777D-01-0.673D+00 0.246D+00 0.925D+00-0.355D+00-0.548D+00 + Coeff: 0.117D-01 0.134D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.71D-05 MaxDP=1.42D-03 DE=-5.79D-07 OVMax= 3.20D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943622066035 Delta-E= -0.000000115309 Rises=F Damp=F + DIIS: error= 2.33D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943622066035 IErMin=15 ErrMin= 2.33D-06 + ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-04 0.574D-03-0.145D-02-0.108D-02-0.821D-03 0.113D-01 + Coeff-Com: 0.394D-01-0.735D-01-0.110D+00 0.886D-01 0.142D+00-0.712D-01 + Coeff-Com: -0.269D+00 0.260D+00 0.986D+00 + Coeff: -0.833D-04 0.574D-03-0.145D-02-0.108D-02-0.821D-03 0.113D-01 + Coeff: 0.394D-01-0.735D-01-0.110D+00 0.886D-01 0.142D+00-0.712D-01 + Coeff: -0.269D+00 0.260D+00 0.986D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.26D-04 DE=-1.15D-07 OVMax= 7.37D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943622076042 Delta-E= -0.000000010007 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943622076042 IErMin=16 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-10 BMatP= 1.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.103D-02 0.436D-02 0.226D-02-0.136D-01-0.218D-01 + Coeff-Com: 0.120D-01 0.177D+00-0.437D-01-0.247D+00 0.747D-01 0.156D+00 + Coeff-Com: 0.989D-02-0.480D+00 0.896D-01 0.128D+01 + Coeff: 0.117D-03-0.103D-02 0.436D-02 0.226D-02-0.136D-01-0.218D-01 + Coeff: 0.120D-01 0.177D+00-0.437D-01-0.247D+00 0.747D-01 0.156D+00 + Coeff: 0.989D-02-0.480D+00 0.896D-01 0.128D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.82D-06 MaxDP=1.45D-04 DE=-1.00D-08 OVMax= 3.28D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943622078846 Delta-E= -0.000000002805 Rises=F Damp=F + DIIS: error= 5.82D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943622078846 IErMin=17 ErrMin= 5.82D-07 + ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-10 BMatP= 5.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-05 0.492D-04-0.592D-03-0.124D-03 0.427D-02 0.929D-03 + Coeff-Com: -0.251D-01-0.575D-02 0.673D-01 0.132D-01-0.822D-01 0.149D-01 + Coeff-Com: 0.116D+00-0.174D+00-0.367D+00 0.238D+00 0.120D+01 + Coeff: 0.188D-05 0.492D-04-0.592D-03-0.124D-03 0.427D-02 0.929D-03 + Coeff: -0.251D-01-0.575D-02 0.673D-01 0.132D-01-0.822D-01 0.149D-01 + Coeff: 0.116D+00-0.174D+00-0.367D+00 0.238D+00 0.120D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.44D-07 MaxDP=4.51D-05 DE=-2.80D-09 OVMax= 1.01D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943622079376 Delta-E= -0.000000000529 Rises=F Damp=F + DIIS: error= 1.82D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943622079376 IErMin=18 ErrMin= 1.82D-07 + ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-11 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D-04 0.205D-03-0.991D-03-0.423D-03 0.388D-02 0.412D-02 + Coeff-Com: -0.104D-01-0.322D-01 0.307D-01 0.447D-01-0.409D-01-0.233D-01 + Coeff-Com: 0.310D-01 0.543D-01-0.825D-01-0.180D+00 0.196D+00 0.101D+01 + Coeff: -0.212D-04 0.205D-03-0.991D-03-0.423D-03 0.388D-02 0.412D-02 + Coeff: -0.104D-01-0.322D-01 0.307D-01 0.447D-01-0.409D-01-0.233D-01 + Coeff: 0.310D-01 0.543D-01-0.825D-01-0.180D+00 0.196D+00 0.101D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.15D-07 MaxDP=6.63D-06 DE=-5.29D-10 OVMax= 1.58D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943622079411 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 9.35D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943622079411 IErMin=19 ErrMin= 9.35D-08 + ErrMax= 9.35D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.429D-05 0.340D-04-0.119D-03-0.762D-04 0.289D-03 0.569D-03 + Coeff-Com: 0.758D-03-0.484D-02-0.166D-02 0.605D-02 0.137D-02-0.591D-02 + Coeff-Com: -0.849D-02 0.366D-01 0.345D-01-0.767D-01-0.130D+00 0.214D+00 + Coeff-Com: 0.934D+00 + Coeff: -0.429D-05 0.340D-04-0.119D-03-0.762D-04 0.289D-03 0.569D-03 + Coeff: 0.758D-03-0.484D-02-0.166D-02 0.605D-02 0.137D-02-0.591D-02 + Coeff: -0.849D-02 0.366D-01 0.345D-01-0.767D-01-0.130D+00 0.214D+00 + Coeff: 0.934D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-08 MaxDP=7.86D-07 DE=-3.52D-11 OVMax= 1.91D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943622079403 Delta-E= 0.000000000008 Rises=F Damp=F + DIIS: error= 5.42D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943622079411 IErMin=20 ErrMin= 5.42D-08 + ErrMax= 5.42D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.34D-13 BMatP= 2.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-05-0.354D-04 0.188D-03 0.590D-04-0.772D-03-0.772D-03 + Coeff-Com: 0.262D-02 0.583D-02-0.785D-02-0.828D-02 0.101D-01 0.369D-02 + Coeff-Com: -0.996D-02-0.137D-02 0.287D-01 0.135D-01-0.772D-01-0.121D+00 + Coeff-Com: 0.274D+00 0.888D+00 + Coeff: 0.337D-05-0.354D-04 0.188D-03 0.590D-04-0.772D-03-0.772D-03 + Coeff: 0.262D-02 0.583D-02-0.785D-02-0.828D-02 0.101D-01 0.369D-02 + Coeff: -0.996D-02-0.137D-02 0.287D-01 0.135D-01-0.772D-01-0.121D+00 + Coeff: 0.274D+00 0.888D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.11D-09 MaxDP=1.32D-07 DE= 8.19D-12 OVMax= 4.26D-07 + + SCF Done: E(UwB97XD) = -668.943622079 A.U. after 20 cycles + NFock= 20 Conv=0.71D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650252745629D+02 PE=-2.333611997804D+03 EE= 6.192285016412D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 01:59:22 2024, MaxMem= 4294967296 cpu: 1250.6 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:59:22 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:59:23 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:59:23 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.06807906D-01-5.64174154D-02 9.18570136D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000005899 -0.000006517 -0.000001224 + 2 6 -0.000003397 -0.000002598 -0.000004822 + 3 6 -0.000001921 0.000014356 0.000012460 + 4 6 -0.000008768 -0.000001916 -0.000000794 + 5 6 -0.000002824 -0.000007790 0.000007373 + 6 6 0.000019650 0.000006888 -0.000008775 + 7 6 0.000000327 0.000006826 -0.000002868 + 8 6 -0.000002720 -0.000001107 -0.000019428 + 9 1 0.000006466 -0.000003984 0.000006035 + 10 1 0.000001001 -0.000000933 -0.000000206 + 11 1 -0.000000651 0.000001063 0.000004155 + 12 1 -0.000007364 0.000001838 0.000003706 + 13 1 0.000003980 -0.000005029 0.000004238 + 14 1 -0.000000814 0.000005080 0.000001223 + 15 1 0.000004785 -0.000005909 -0.000001046 + 16 1 -0.000001853 -0.000000268 -0.000000027 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000019650 RMS 0.000006417 + Leave Link 716 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000066360 RMS 0.000009472 + Search for a local minimum. + Step number 71 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .94715D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 + DE= 2.45D-06 DEPred=-3.73D-06 R=-6.57D-01 + Trust test=-6.57D-01 RLast= 4.21D-01 DXMaxT set to 3.16D-01 + ITU= -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 + ITU= 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 + ITU= 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00004 0.00009 0.00051 0.00198 0.00295 + Eigenvalues --- 0.00575 0.00963 0.01241 0.01468 0.01823 + Eigenvalues --- 0.02115 0.02310 0.03869 0.04029 0.04753 + Eigenvalues --- 0.08319 0.08826 0.09536 0.10276 0.10497 + Eigenvalues --- 0.11116 0.11539 0.13136 0.14334 0.15239 + Eigenvalues --- 0.17009 0.18451 0.19860 0.23393 0.28638 + Eigenvalues --- 0.33358 0.34340 0.34851 0.35472 0.36585 + Eigenvalues --- 0.38321 0.38464 0.38498 0.38592 0.39994 + Eigenvalues --- 0.41635 0.56374 + Eigenvalue 1 is 3.75D-05 Eigenvector: + R2 A1 D1 D3 D2 + 1 0.97766 -0.15098 0.08362 0.08067 0.07911 + D6 D8 D4 D15 D14 + 1 0.01865 0.01674 0.01235 0.01158 0.01097 + Eigenvalue 2 is 8.72D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.56249 -0.56166 -0.56044 -0.19779 0.11116 + D6 D15 D8 D14 D4 + 1 -0.02180 -0.01908 -0.01846 -0.01806 -0.01756 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 + RFO step: Lambda=-1.15541268D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.23D-07 SmlDif= 1.00D-05 + RMS Error= 0.2217565256D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.77761 0.32278 -0.73040 0.40968 0.22034 + Iteration 1 RMS(Cart)= 0.02148500 RMS(Int)= 0.00017099 + Iteration 2 RMS(Cart)= 0.00036844 RMS(Int)= 0.00000180 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000180 + ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43744 0.00000 -0.00011 0.00000 -0.00010 3.43734 + R2 9.41898 -0.00001 0.02056 0.00082 0.02138 9.44036 + R3 2.81427 0.00001 0.00009 0.00000 0.00010 2.81437 + R4 2.10347 0.00000 0.00003 0.00000 0.00002 2.10350 + R5 2.08082 0.00000 0.00001 0.00000 0.00001 2.08083 + R6 2.79917 0.00000 0.00001 -0.00002 -0.00001 2.79916 + R7 2.80686 0.00002 0.00003 -0.00001 0.00002 2.80688 + R8 2.78853 0.00001 0.00001 0.00000 0.00001 2.78855 + R9 2.08091 0.00001 -0.00001 0.00000 -0.00001 2.08090 + R10 2.80917 0.00002 -0.00001 0.00005 0.00004 2.80921 + R11 2.07883 0.00001 0.00000 0.00001 0.00002 2.07885 + R12 2.65190 0.00001 0.00000 0.00002 0.00002 2.65192 + R13 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 + R14 2.62612 0.00001 -0.00007 0.00009 0.00002 2.62614 + R15 2.06746 0.00000 0.00000 0.00000 0.00001 2.06747 + R16 2.06697 0.00000 0.00001 -0.00001 0.00000 2.06697 + A1 1.81706 -0.00007 -0.01944 -0.00045 -0.01988 1.79717 + A2 1.99346 -0.00002 0.00000 0.00009 0.00009 1.99355 + A3 1.80209 0.00001 0.00003 0.00002 0.00005 1.80214 + A4 1.90094 0.00000 0.00008 -0.00005 0.00003 1.90097 + A5 1.95336 0.00001 0.00001 -0.00003 -0.00001 1.95334 + A6 1.95209 0.00000 -0.00004 -0.00005 -0.00009 1.95200 + A7 1.85103 0.00000 -0.00008 0.00001 -0.00007 1.85096 + A8 2.13089 0.00000 0.00000 -0.00021 -0.00022 2.13067 + A9 2.09772 0.00000 -0.00018 0.00012 -0.00007 2.09766 + A10 1.97419 0.00000 0.00002 -0.00001 0.00001 1.97420 + A11 1.96571 0.00000 0.00006 -0.00001 0.00005 1.96576 + A12 2.06574 0.00000 0.00000 0.00004 0.00003 2.06577 + A13 2.06659 0.00000 0.00005 0.00002 0.00006 2.06665 + A14 1.96817 0.00000 0.00001 0.00001 0.00002 1.96818 + A15 2.07740 0.00000 0.00000 0.00002 0.00002 2.07741 + A16 2.06956 0.00000 -0.00006 0.00004 -0.00002 2.06954 + A17 2.06874 0.00000 -0.00004 -0.00002 -0.00006 2.06868 + A18 2.11097 0.00000 0.00001 0.00002 0.00003 2.11100 + A19 2.10132 0.00000 0.00001 0.00001 0.00003 2.10135 + A20 2.13553 0.00000 0.00003 0.00000 0.00003 2.13556 + A21 2.07204 0.00000 -0.00002 0.00002 -0.00001 2.07203 + A22 2.07256 0.00000 0.00000 -0.00001 -0.00001 2.07255 + A23 2.08232 0.00000 0.00005 -0.00003 0.00003 2.08234 + A24 2.09047 0.00000 -0.00006 0.00003 -0.00003 2.09044 + A25 2.10984 0.00000 0.00001 0.00000 0.00001 2.10985 + D1 -0.33598 0.00000 -0.02062 0.00003 -0.02059 -0.35657 + D2 -2.46119 0.00000 -0.02065 0.00000 -0.02065 -2.48184 + D3 1.86025 0.00000 -0.02061 0.00000 -0.02061 1.83963 + D4 2.40073 -0.00001 0.00100 0.00039 0.00139 2.40212 + D5 -1.18988 0.00000 0.00052 0.00015 0.00067 -1.18921 + D6 -1.84274 0.00000 0.00105 0.00047 0.00151 -1.84122 + D7 0.84984 0.00000 0.00056 0.00022 0.00079 0.85063 + D8 0.23159 0.00000 0.00092 0.00043 0.00135 0.23294 + D9 2.92416 0.00000 0.00044 0.00019 0.00063 2.92479 + D10 1.86693 0.00000 -0.00021 -0.00030 -0.00051 1.86642 + D11 -1.90020 0.00000 -0.00003 -0.00023 -0.00027 -1.90047 + D12 -0.85446 0.00000 0.00028 -0.00011 0.00018 -0.85428 + D13 1.66159 0.00000 0.00046 -0.00004 0.00042 1.66202 + D14 -2.27217 0.00000 0.00010 0.00043 0.00053 -2.27164 + D15 0.90511 0.00000 0.00024 0.00019 0.00043 0.90554 + D16 0.45807 0.00000 -0.00034 0.00016 -0.00018 0.45788 + D17 -2.64784 0.00000 -0.00020 -0.00008 -0.00029 -2.64812 + D18 0.88735 0.00000 -0.00004 0.00003 -0.00001 0.88735 + D19 -1.65572 0.00000 0.00006 -0.00009 -0.00002 -1.65574 + D20 -1.62837 0.00000 -0.00020 -0.00004 -0.00024 -1.62861 + D21 2.11174 0.00000 -0.00009 -0.00016 -0.00026 2.11148 + D22 -0.52487 0.00000 -0.00013 0.00000 -0.00013 -0.52500 + D23 2.54647 0.00000 -0.00033 0.00012 -0.00021 2.54626 + D24 2.02114 0.00000 -0.00021 0.00011 -0.00010 2.02103 + D25 -1.19071 0.00000 -0.00041 0.00023 -0.00018 -1.19089 + D26 0.12779 0.00000 0.00009 0.00006 0.00015 0.12794 + D27 -3.09891 0.00001 0.00015 0.00010 0.00025 -3.09866 + D28 -2.94395 0.00000 0.00029 -0.00006 0.00022 -2.94373 + D29 0.11254 0.00000 0.00034 -0.00002 0.00032 0.11286 + D30 -0.09412 0.00000 0.00015 -0.00014 0.00001 -0.09411 + D31 3.01138 0.00000 0.00001 0.00011 0.00012 3.01149 + D32 3.13260 0.00000 0.00009 -0.00018 -0.00009 3.13251 + D33 -0.04508 0.00000 -0.00005 0.00006 0.00001 -0.04507 + Item Value Threshold Converged? + Maximum Force 0.000066 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.128434 0.001800 NO + RMS Displacement 0.021755 0.001200 NO + Predicted change in Energy=-9.613368D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.912426 -1.529019 -0.860810 + 2 6 0 -1.430305 -1.485444 0.192775 + 3 6 0 -0.617167 -0.245626 0.052522 + 4 6 0 -0.036218 0.450796 1.223676 + 5 6 0 1.424831 0.270060 1.324519 + 6 6 0 2.132438 0.585087 0.055687 + 7 6 0 1.458605 0.375541 -1.157322 + 8 6 0 0.113841 0.029157 -1.210945 + 9 1 0 -3.669784 3.291595 -1.930556 + 10 1 0 -0.865433 -2.390849 -0.123774 + 11 1 0 -1.729582 -1.663074 1.237458 + 12 1 0 -0.466150 1.419540 1.522444 + 13 1 0 1.820412 -0.534625 1.961833 + 14 1 0 3.130287 1.032682 0.064293 + 15 1 0 1.990273 0.567565 -2.094028 + 16 1 0 -0.418113 -0.010416 -2.165847 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.818962 0.000000 + 3 C 2.783791 1.489300 0.000000 + 4 C 4.066611 2.599088 1.481251 0.000000 + 5 C 5.179203 3.537576 2.460419 1.475635 0.000000 + 6 C 5.546176 4.122988 2.872355 2.466841 1.486568 + 7 C 4.777152 3.692131 2.481612 2.812350 2.484311 + 8 C 3.421813 2.578533 1.485338 2.475415 2.864490 + 9 H 4.995625 5.687170 5.075727 5.587676 6.758719 + 10 H 2.340119 1.113123 2.166725 3.252408 3.797801 + 11 H 2.412430 1.101128 2.156549 2.708527 3.700664 + 12 H 4.512002 3.337146 2.226264 1.101167 2.221776 + 13 H 5.599633 3.821097 3.109787 2.227780 1.100078 + 14 H 6.628160 5.211187 3.959497 3.421917 2.253517 + 15 H 5.472929 4.598333 3.473859 3.889404 3.477743 + 16 H 3.198574 2.960293 2.239667 3.442009 3.956989 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403336 0.000000 + 8 C 2.447070 1.389693 0.000000 + 9 H 6.703442 5.949927 5.047491 0.000000 + 10 H 4.227958 3.757963 2.827958 6.589310 0.000000 + 11 H 4.622339 4.478333 3.500934 6.192693 1.769001 + 12 H 3.098443 3.460601 3.121053 5.068636 4.169954 + 13 H 2.232601 3.269317 3.646471 7.741634 3.874156 + 14 H 1.093671 2.172257 3.425236 7.437948 5.265141 + 15 H 2.154482 1.094058 2.142595 6.283574 4.559514 + 16 H 3.434407 2.165215 1.093791 4.640258 3.168062 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343649 0.000000 + 13 H 3.794809 3.039768 0.000000 + 14 H 5.679942 3.900028 2.787988 0.000000 + 15 H 5.469175 4.454070 4.206386 2.484817 0.000000 + 16 H 4.004212 3.956080 4.724778 4.318880 2.477810 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6766546 0.9277509 0.8362914 + Leave Link 202 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4436336296 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071817534 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4364518763 Hartrees. + Leave Link 301 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.002020 -0.003991 -0.010149 + Rot= 0.999996 0.001666 0.001576 -0.001347 Ang= 0.30 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943548646036 + DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943548646036 IErMin= 1 ErrMin= 3.76D-04 + ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-04 BMatP= 1.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=5.48D-05 MaxDP=1.04D-03 OVMax= 1.85D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943615984721 Delta-E= -0.000067338685 Rises=F Damp=F + DIIS: error= 9.46D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943615984721 IErMin= 2 ErrMin= 9.46D-05 + ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-06 BMatP= 1.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.12D-05 MaxDP=3.19D-04 DE=-6.73D-05 OVMax= 9.50D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943622430731 Delta-E= -0.000006446010 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943622430731 IErMin= 3 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-07 BMatP= 7.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.237D-01-0.238D+00 0.121D+01 + Coeff: 0.237D-01-0.238D+00 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.34D-06 MaxDP=1.33D-04 DE=-6.45D-06 OVMax= 4.22D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943622916712 Delta-E= -0.000000485981 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943622916712 IErMin= 4 ErrMin= 1.56D-05 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-07 BMatP= 4.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-01-0.216D+00 0.483D+00 0.702D+00 + Coeff: 0.319D-01-0.216D+00 0.483D+00 0.702D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.55D-06 MaxDP=6.00D-05 DE=-4.86D-07 OVMax= 1.52D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943623009624 Delta-E= -0.000000092912 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943623009624 IErMin= 5 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-08 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-03 0.201D-01-0.203D+00 0.114D+00 0.107D+01 + Coeff: -0.252D-03 0.201D-01-0.203D+00 0.114D+00 0.107D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.76D-06 MaxDP=6.74D-05 DE=-9.29D-08 OVMax= 1.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943623043356 Delta-E= -0.000000033732 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943623043356 IErMin= 6 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-09 BMatP= 2.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-02 0.425D-01-0.153D+00-0.748D-01 0.379D+00 0.811D+00 + Coeff: -0.529D-02 0.425D-01-0.153D+00-0.748D-01 0.379D+00 0.811D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.37D-07 MaxDP=4.72D-05 DE=-3.37D-08 OVMax= 1.10D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943623053926 Delta-E= -0.000000010570 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943623053926 IErMin= 6 ErrMin= 5.76D-06 + ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-09 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-03-0.200D-02 0.312D-01-0.264D-01-0.194D+00 0.628D-01 + Coeff-Com: 0.113D+01 + Coeff: -0.200D-03-0.200D-02 0.312D-01-0.264D-01-0.194D+00 0.628D-01 + Coeff: 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.15D-07 MaxDP=6.18D-05 DE=-1.06D-08 OVMax= 1.41D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943623062377 Delta-E= -0.000000008451 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943623062377 IErMin= 8 ErrMin= 5.49D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-09 BMatP= 2.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.956D-02 0.381D-01 0.138D-01-0.112D+00-0.172D+00 + Coeff-Com: 0.126D+00 0.111D+01 + Coeff: 0.114D-02-0.956D-02 0.381D-01 0.138D-01-0.112D+00-0.172D+00 + Coeff: 0.126D+00 0.111D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.94D-07 MaxDP=6.43D-05 DE=-8.45D-09 OVMax= 1.46D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943623069880 Delta-E= -0.000000007503 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943623069880 IErMin= 9 ErrMin= 5.25D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-09 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D-04 0.950D-03-0.129D-01 0.111D-01 0.781D-01-0.237D-01 + Coeff-Com: -0.464D+00 0.318D-01 0.138D+01 + Coeff: 0.580D-04 0.950D-03-0.129D-01 0.111D-01 0.781D-01-0.237D-01 + Coeff: -0.464D+00 0.318D-01 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.04D-06 MaxDP=8.57D-05 DE=-7.50D-09 OVMax= 1.94D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943623079191 Delta-E= -0.000000009311 Rises=F Damp=F + DIIS: error= 4.94D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943623079191 IErMin=10 ErrMin= 4.94D-06 + ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-09 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.116D-01-0.447D-01-0.203D-01 0.114D+00 0.223D+00 + Coeff-Com: 0.854D-02-0.138D+01-0.520D+00 0.260D+01 + Coeff: -0.144D-02 0.116D-01-0.447D-01-0.203D-01 0.114D+00 0.223D+00 + Coeff: 0.854D-02-0.138D+01-0.520D+00 0.260D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.13D-04 DE=-9.31D-09 OVMax= 4.82D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943623100239 Delta-E= -0.000000021048 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943623100239 IErMin=11 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-10 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-03-0.597D-02 0.412D-01-0.144D-01-0.201D+00-0.415D-01 + Coeff-Com: 0.933D+00 0.417D+00-0.264D+01-0.906D+00 0.341D+01 + Coeff: 0.404D-03-0.597D-02 0.412D-01-0.144D-01-0.201D+00-0.415D-01 + Coeff: 0.933D+00 0.417D+00-0.264D+01-0.906D+00 0.341D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-06 MaxDP=5.69D-04 DE=-2.10D-08 OVMax= 1.29D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943623142882 Delta-E= -0.000000042643 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943623142882 IErMin=12 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-10 BMatP= 9.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-02-0.164D-01 0.722D-01 0.180D-01-0.228D+00-0.282D+00 + Coeff-Com: 0.433D+00 0.183D+01-0.611D+00-0.345D+01 0.154D+01 0.168D+01 + Coeff: 0.190D-02-0.164D-01 0.722D-01 0.180D-01-0.228D+00-0.282D+00 + Coeff: 0.433D+00 0.183D+01-0.611D+00-0.345D+01 0.154D+01 0.168D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.12D-06 MaxDP=6.73D-04 DE=-4.26D-08 OVMax= 1.52D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943623167862 Delta-E= -0.000000024980 Rises=F Damp=F + DIIS: error= 6.98D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943623167862 IErMin=13 ErrMin= 6.98D-07 + ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-11 BMatP= 4.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.723D-04 0.117D-03-0.545D-02 0.669D-02 0.367D-01-0.904D-02 + Coeff-Com: -0.241D+00 0.536D-01 0.728D+00-0.425D-01-0.883D+00 0.116D+00 + Coeff-Com: 0.124D+01 + Coeff: 0.723D-04 0.117D-03-0.545D-02 0.669D-02 0.367D-01-0.904D-02 + Coeff: -0.241D+00 0.536D-01 0.728D+00-0.425D-01-0.883D+00 0.116D+00 + Coeff: 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.71D-06 MaxDP=2.24D-04 DE=-2.50D-08 OVMax= 5.07D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943623170051 Delta-E= -0.000000002190 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943623170051 IErMin=14 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-12 BMatP= 6.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-03 0.256D-02-0.127D-01-0.104D-02 0.428D-01 0.443D-01 + Coeff-Com: -0.124D+00-0.293D+00 0.254D+00 0.553D+00-0.430D+00-0.256D+00 + Coeff-Com: 0.302D+00 0.918D+00 + Coeff: -0.275D-03 0.256D-02-0.127D-01-0.104D-02 0.428D-01 0.443D-01 + Coeff: -0.124D+00-0.293D+00 0.254D+00 0.553D+00-0.430D+00-0.256D+00 + Coeff: 0.302D+00 0.918D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.68D-07 MaxDP=3.87D-05 DE=-2.19D-09 OVMax= 8.75D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943623170111 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 3.43D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943623170111 IErMin=15 ErrMin= 3.43D-08 + ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.15D-13 BMatP= 8.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-04 0.202D-03-0.465D-03-0.600D-03-0.903D-03 0.543D-02 + Coeff-Com: 0.156D-01-0.313D-01-0.559D-01 0.489D-01 0.648D-01-0.417D-01 + Coeff-Com: -0.106D+00 0.807D-01 0.102D+01 + Coeff: -0.312D-04 0.202D-03-0.465D-03-0.600D-03-0.903D-03 0.543D-02 + Coeff: 0.156D-01-0.313D-01-0.559D-01 0.489D-01 0.648D-01-0.417D-01 + Coeff: -0.106D+00 0.807D-01 0.102D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.36D-08 MaxDP=4.34D-06 DE=-5.96D-11 OVMax= 9.86D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943623170111 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943623170111 IErMin=16 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-13 BMatP= 8.15D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-04-0.280D-03 0.159D-02-0.345D-04-0.638D-02-0.390D-02 + Coeff-Com: 0.232D-01 0.296D-01-0.557D-01-0.589D-01 0.828D-01 0.191D-01 + Coeff-Com: -0.781D-01-0.988D-01 0.359D+00 0.787D+00 + Coeff: 0.268D-04-0.280D-03 0.159D-02-0.345D-04-0.638D-02-0.390D-02 + Coeff: 0.232D-01 0.296D-01-0.557D-01-0.589D-01 0.828D-01 0.191D-01 + Coeff: -0.781D-01-0.988D-01 0.359D+00 0.787D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.80D-09 MaxDP=7.56D-07 DE=-2.27D-13 OVMax= 1.71D-06 + + SCF Done: E(UwB97XD) = -668.943623170 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650251041165D+02 PE=-2.333655459660D+03 EE= 6.192502804968D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 1009.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 113.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.06252147D-01-5.37917889D-02 9.63223094D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000004998 -0.000001629 -0.000001019 + 2 6 0.000000527 -0.000001309 -0.000002125 + 3 6 -0.000004970 0.000003866 0.000011185 + 4 6 -0.000003394 0.000001166 0.000000923 + 5 6 0.000003384 -0.000005918 -0.000000644 + 6 6 0.000001942 0.000006651 -0.000001719 + 7 6 -0.000006796 0.000000509 -0.000002978 + 8 6 0.000010666 0.000000300 -0.000010596 + 9 1 0.000006319 -0.000004095 0.000005968 + 10 1 0.000001282 -0.000000176 -0.000000980 + 11 1 -0.000000963 0.000000105 0.000001022 + 12 1 -0.000005361 0.000004204 0.000001082 + 13 1 0.000000696 -0.000001838 0.000000557 + 14 1 0.000000589 0.000000178 0.000000295 + 15 1 0.000001755 -0.000001055 0.000000181 + 16 1 -0.000000678 -0.000000959 -0.000001153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000011185 RMS 0.000003950 + Leave Link 716 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000063817 RMS 0.000008762 + Search for a local minimum. + Step number 72 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .87620D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 50 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 69 + 70 71 72 + DE= -1.09D-06 DEPred=-9.61D-07 R= 1.13D+00 + TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 5.3220D-01 1.3868D-01 + Trust test= 1.13D+00 RLast= 4.62D-02 DXMaxT set to 3.16D-01 + ITU= 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 + ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 + ITU= 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00002 0.00005 0.00078 0.00098 0.00302 + Eigenvalues --- 0.00575 0.00933 0.01223 0.01416 0.01761 + Eigenvalues --- 0.02121 0.02288 0.03689 0.03979 0.04742 + Eigenvalues --- 0.08206 0.08836 0.09558 0.10302 0.10497 + Eigenvalues --- 0.11140 0.11535 0.13215 0.14271 0.14861 + Eigenvalues --- 0.16657 0.18571 0.19324 0.23180 0.28529 + Eigenvalues --- 0.33457 0.33978 0.34820 0.35471 0.36532 + Eigenvalues --- 0.38320 0.38410 0.38498 0.38590 0.39868 + Eigenvalues --- 0.41678 0.52364 + Eigenvalue 1 is 2.04D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.50166 -0.50110 -0.50040 -0.37121 0.32716 + D6 D8 D4 D15 D14 + 1 -0.02082 -0.01897 -0.01836 -0.01338 -0.01333 + Eigenvalue 2 is 4.52D-05 Eigenvector: + R2 D1 D3 D2 A1 + 1 0.92311 0.21876 0.21715 0.21593 -0.07009 + D15 D14 D6 D10 D8 + 1 0.01498 0.01322 0.01259 -0.01217 0.01096 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 + RFO step: Lambda=-1.67153302D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.02D-06 SmlDif= 1.00D-05 + RMS Error= 0.3317957074D-03 NUsed= 5 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.87591 -0.17596 0.31393 -0.84128 0.82739 + Iteration 1 RMS(Cart)= 0.01360616 RMS(Int)= 0.00006600 + Iteration 2 RMS(Cart)= 0.00008070 RMS(Int)= 0.00000156 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 + ITry= 1 IFail=0 DXMaxC= 8.16D-02 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43734 0.00000 0.00008 0.00002 0.00010 3.43744 + R2 9.44036 -0.00001 -0.00029 0.00329 0.00300 9.44337 + R3 2.81437 0.00001 -0.00002 -0.00004 -0.00006 2.81431 + R4 2.10350 0.00000 -0.00001 -0.00002 -0.00002 2.10347 + R5 2.08083 0.00000 0.00000 0.00000 -0.00001 2.08082 + R6 2.79916 0.00000 -0.00002 0.00000 -0.00002 2.79914 + R7 2.80688 0.00001 -0.00002 0.00002 0.00000 2.80688 + R8 2.78855 0.00001 0.00003 -0.00003 0.00000 2.78855 + R9 2.08090 0.00001 0.00001 0.00000 0.00001 2.08091 + R10 2.80921 0.00000 0.00000 0.00002 0.00002 2.80922 + R11 2.07885 0.00000 -0.00001 0.00001 0.00001 2.07885 + R12 2.65192 0.00000 0.00003 0.00003 0.00005 2.65197 + R13 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 + R14 2.62614 0.00000 -0.00010 0.00006 -0.00004 2.62610 + R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 + R16 2.06697 0.00000 0.00001 -0.00001 0.00000 2.06697 + A1 1.79717 -0.00006 -0.01116 -0.00046 -0.01162 1.78555 + A2 1.99355 -0.00003 -0.00012 0.00007 -0.00005 1.99350 + A3 1.80214 0.00001 -0.00005 0.00000 -0.00005 1.80209 + A4 1.90097 0.00001 0.00009 -0.00012 -0.00004 1.90093 + A5 1.95334 0.00001 0.00005 -0.00001 0.00003 1.95337 + A6 1.95200 0.00001 0.00003 0.00001 0.00004 1.95204 + A7 1.85096 0.00000 0.00002 0.00005 0.00006 1.85102 + A8 2.13067 0.00001 0.00020 0.00000 0.00019 2.13086 + A9 2.09766 -0.00001 0.00001 0.00008 0.00008 2.09774 + A10 1.97420 0.00000 0.00006 0.00000 0.00005 1.97425 + A11 1.96576 0.00000 -0.00001 -0.00002 -0.00002 1.96573 + A12 2.06577 0.00000 -0.00003 0.00003 0.00001 2.06578 + A13 2.06665 0.00000 -0.00004 0.00001 -0.00003 2.06662 + A14 1.96818 0.00000 -0.00002 0.00000 -0.00001 1.96817 + A15 2.07741 0.00000 -0.00003 0.00000 -0.00003 2.07738 + A16 2.06954 0.00000 -0.00004 0.00002 -0.00003 2.06952 + A17 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 + A18 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 + A19 2.10135 0.00000 -0.00002 0.00001 -0.00001 2.10134 + A20 2.13556 0.00000 0.00000 -0.00001 -0.00001 2.13555 + A21 2.07203 0.00000 -0.00001 0.00001 0.00000 2.07203 + A22 2.07255 0.00000 0.00001 0.00000 0.00001 2.07256 + A23 2.08234 0.00000 0.00002 -0.00004 -0.00001 2.08233 + A24 2.09044 0.00000 -0.00004 0.00005 0.00001 2.09045 + A25 2.10985 0.00000 0.00001 -0.00001 0.00000 2.10985 + D1 -0.35657 0.00000 -0.01173 0.00045 -0.01129 -0.36785 + D2 -2.48184 0.00000 -0.01168 0.00042 -0.01126 -2.49310 + D3 1.83963 0.00000 -0.01171 0.00042 -0.01129 1.82834 + D4 2.40212 -0.00001 -0.00116 -0.00033 -0.00149 2.40063 + D5 -1.18921 0.00000 -0.00051 -0.00012 -0.00063 -1.18984 + D6 -1.84122 -0.00001 -0.00128 -0.00029 -0.00157 -1.84280 + D7 0.85063 0.00000 -0.00063 -0.00008 -0.00071 0.84991 + D8 0.23294 0.00000 -0.00120 -0.00024 -0.00144 0.23150 + D9 2.92479 0.00000 -0.00055 -0.00003 -0.00058 2.92421 + D10 1.86642 0.00000 0.00072 0.00010 0.00082 1.86724 + D11 -1.90047 0.00000 0.00061 0.00014 0.00074 -1.89972 + D12 -0.85428 0.00000 0.00013 -0.00011 0.00001 -0.85427 + D13 1.66202 0.00000 0.00001 -0.00007 -0.00006 1.66195 + D14 -2.27164 0.00000 -0.00081 -0.00005 -0.00085 -2.27249 + D15 0.90554 0.00000 -0.00065 -0.00021 -0.00086 0.90468 + D16 0.45788 0.00000 -0.00017 0.00014 -0.00003 0.45785 + D17 -2.64812 0.00000 -0.00001 -0.00002 -0.00004 -2.64816 + D18 0.88735 0.00000 -0.00002 0.00003 0.00001 0.88736 + D19 -1.65574 0.00000 0.00014 -0.00001 0.00013 -1.65561 + D20 -1.62861 0.00000 0.00009 -0.00001 0.00008 -1.62853 + D21 2.11148 0.00000 0.00025 -0.00005 0.00020 2.11168 + D22 -0.52500 0.00000 -0.00007 0.00001 -0.00006 -0.52506 + D23 2.54626 0.00000 -0.00032 0.00021 -0.00010 2.54616 + D24 2.02103 0.00000 -0.00022 0.00005 -0.00017 2.02086 + D25 -1.19089 0.00000 -0.00047 0.00025 -0.00022 -1.19111 + D26 0.12794 0.00000 0.00002 0.00002 0.00004 0.12797 + D27 -3.09866 0.00000 0.00003 0.00001 0.00004 -3.09862 + D28 -2.94373 0.00000 0.00026 -0.00018 0.00008 -2.94365 + D29 0.11286 0.00000 0.00027 -0.00019 0.00008 0.11294 + D30 -0.09411 0.00000 0.00012 -0.00010 0.00002 -0.09409 + D31 3.01149 0.00000 -0.00004 0.00007 0.00002 3.01152 + D32 3.13251 0.00000 0.00011 -0.00009 0.00002 3.13253 + D33 -0.04507 0.00000 -0.00005 0.00007 0.00002 -0.04505 + Item Value Threshold Converged? + Maximum Force 0.000064 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.081615 0.001800 NO + RMS Displacement 0.013628 0.001200 NO + Predicted change in Energy=-7.047664D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.909350 -1.537461 -0.867100 + 2 6 0 -1.430439 -1.487264 0.190785 + 3 6 0 -0.618033 -0.247443 0.046722 + 4 6 0 -0.042709 0.456655 1.216051 + 5 6 0 1.418260 0.279021 1.323391 + 6 6 0 2.130076 0.588054 0.055429 + 7 6 0 1.461159 0.370376 -1.158901 + 8 6 0 0.117228 0.021343 -1.215568 + 9 1 0 -3.653499 3.297562 -1.887367 + 10 1 0 -0.863846 -2.393732 -0.119540 + 11 1 0 -1.732777 -1.659901 1.235421 + 12 1 0 -0.475379 1.426376 1.507620 + 13 1 0 1.812789 -0.521422 1.966677 + 14 1 0 3.127078 1.037507 0.065208 + 15 1 0 1.996019 0.557955 -2.094690 + 16 1 0 -0.411068 -0.024657 -2.172212 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819015 0.000000 + 3 C 2.783765 1.489266 0.000000 + 4 C 4.066158 2.599189 1.481243 0.000000 + 5 C 5.179388 3.538029 2.460394 1.475638 0.000000 + 6 C 5.546592 4.123413 2.872322 2.466841 1.486577 + 7 C 4.777691 3.692400 2.481586 2.812376 2.484343 + 8 C 3.422203 2.578565 1.485338 2.475448 2.864506 + 9 H 4.997214 5.670562 5.051912 5.544345 6.718876 + 10 H 2.340114 1.113110 2.166708 3.253117 3.799167 + 11 H 2.412449 1.101125 2.156548 2.708600 3.700837 + 12 H 4.510858 3.336989 2.226263 1.101170 2.221763 + 13 H 5.600109 3.821671 3.109693 2.227767 1.100081 + 14 H 6.628584 5.211641 3.959457 3.421897 2.253527 + 15 H 5.473608 4.598579 3.473842 3.889431 3.477771 + 16 H 3.198953 2.960083 2.239673 3.442045 3.957007 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403364 0.000000 + 8 C 2.447070 1.389671 0.000000 + 9 H 6.675749 5.937913 5.040170 0.000000 + 10 H 4.229094 3.758485 2.827785 6.580137 0.000000 + 11 H 4.622480 4.478396 3.500921 6.165827 1.769030 + 12 H 3.098393 3.460586 3.121066 5.012756 4.170346 + 13 H 2.232594 3.269279 3.646396 7.701857 3.875851 + 14 H 1.093671 2.172279 3.425226 7.409226 5.266404 + 15 H 2.154505 1.094058 2.142583 6.282155 4.559880 + 16 H 3.434416 2.165199 1.093793 4.650982 3.167174 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343689 0.000000 + 13 H 3.794985 3.039796 0.000000 + 14 H 5.680106 3.899932 2.788046 0.000000 + 15 H 5.469227 4.454055 4.206344 2.484839 0.000000 + 16 H 4.004111 3.956109 4.724693 4.318880 2.477804 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6793107 0.9275622 0.8367498 + Leave Link 202 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4547281199 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071824986 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4475456214 Hartrees. + Leave Link 301 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7937. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.001663 -0.001656 -0.005912 + Rot= 0.999999 0.001034 0.000882 -0.000653 Ang= 0.17 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943595519535 + DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943595519535 IErMin= 1 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-05 BMatP= 5.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=3.47D-05 MaxDP=7.17D-04 OVMax= 1.20D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943621180041 Delta-E= -0.000025660506 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943621180041 IErMin= 2 ErrMin= 6.78D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-06 BMatP= 5.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.31D-05 MaxDP=2.19D-04 DE=-2.57D-05 OVMax= 6.01D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943623622152 Delta-E= -0.000002442111 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943623622152 IErMin= 3 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-07 BMatP= 2.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-01-0.179D+00 0.117D+01 + Coeff: 0.129D-01-0.179D+00 0.117D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.49D-06 MaxDP=1.07D-04 DE=-2.44D-06 OVMax= 2.09D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943623790896 Delta-E= -0.000000168744 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943623790896 IErMin= 4 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-08 BMatP= 1.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-01-0.229D+00 0.522D+00 0.674D+00 + Coeff: 0.332D-01-0.229D+00 0.522D+00 0.674D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.79D-06 MaxDP=4.32D-05 DE=-1.69D-07 OVMax= 8.72D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943623831062 Delta-E= -0.000000040166 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943623831062 IErMin= 5 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-09 BMatP= 8.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02 0.475D-02-0.152D+00 0.849D-01 0.106D+01 + Coeff: 0.181D-02 0.475D-02-0.152D+00 0.849D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.93D-07 MaxDP=3.08D-05 DE=-4.02D-08 OVMax= 6.91D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943623840791 Delta-E= -0.000000009729 Rises=F Damp=F + DIIS: error= 2.79D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943623840791 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-09 BMatP= 8.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-02 0.398D-01-0.145D+00-0.802D-01 0.392D+00 0.798D+00 + Coeff: -0.482D-02 0.398D-01-0.145D+00-0.802D-01 0.392D+00 0.798D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.57D-07 MaxDP=2.40D-05 DE=-9.73D-09 OVMax= 5.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943623843662 Delta-E= -0.000000002872 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943623843662 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.72D-10 BMatP= 2.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.914D-04-0.209D-02 0.255D-01-0.977D-02-0.169D+00-0.293D-02 + Coeff-Com: 0.116D+01 + Coeff: -0.914D-04-0.209D-02 0.255D-01-0.977D-02-0.169D+00-0.293D-02 + Coeff: 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.08D-07 MaxDP=3.10D-05 DE=-2.87D-09 OVMax= 7.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943623845801 Delta-E= -0.000000002138 Rises=F Damp=F + DIIS: error= 2.80D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943623845801 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-10 BMatP= 5.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-03-0.779D-02 0.299D-01 0.157D-01-0.881D-01-0.155D+00 + Coeff-Com: 0.489D-01 0.116D+01 + Coeff: 0.926D-03-0.779D-02 0.299D-01 0.157D-01-0.881D-01-0.155D+00 + Coeff: 0.489D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.05D-07 MaxDP=3.29D-05 DE=-2.14D-09 OVMax= 7.43D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943623847758 Delta-E= -0.000000001957 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943623847758 IErMin= 9 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-10 BMatP= 4.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.554D-04 0.172D-02-0.143D-01 0.346D-02 0.830D-01 0.148D-01 + Coeff-Com: -0.524D+00-0.943D-01 0.153D+01 + Coeff: -0.554D-04 0.172D-02-0.143D-01 0.346D-02 0.830D-01 0.148D-01 + Coeff: -0.524D+00-0.943D-01 0.153D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.92D-07 MaxDP=4.87D-05 DE=-1.96D-09 OVMax= 1.10D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943623850457 Delta-E= -0.000000002700 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943623850457 IErMin=10 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-02 0.963D-02-0.368D-01-0.200D-01 0.100D+00 0.192D+00 + Coeff-Com: 0.435D-01-0.144D+01-0.236D+00 0.239D+01 + Coeff: -0.117D-02 0.963D-02-0.368D-01-0.200D-01 0.100D+00 0.192D+00 + Coeff: 0.435D-01-0.144D+01-0.236D+00 0.239D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.10D-04 DE=-2.70D-09 OVMax= 2.48D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943623855983 Delta-E= -0.000000005526 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943623855983 IErMin=11 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-10 BMatP= 3.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.387D-02 0.268D-01-0.191D-02-0.142D+00-0.617D-01 + Coeff-Com: 0.794D+00 0.354D+00-0.230D+01-0.456D+00 0.279D+01 + Coeff: 0.238D-03-0.387D-02 0.268D-01-0.191D-02-0.142D+00-0.617D-01 + Coeff: 0.794D+00 0.354D+00-0.230D+01-0.456D+00 0.279D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.79D-06 MaxDP=2.31D-04 DE=-5.53D-09 OVMax= 5.23D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943623865171 Delta-E= -0.000000009188 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943623865171 IErMin=12 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-10 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.135D-01 0.571D-01 0.244D-01-0.187D+00-0.264D+00 + Coeff-Com: 0.304D+00 0.196D+01-0.743D+00-0.316D+01 0.127D+01 0.175D+01 + Coeff: 0.155D-02-0.135D-01 0.571D-01 0.244D-01-0.187D+00-0.264D+00 + Coeff: 0.304D+00 0.196D+01-0.743D+00-0.316D+01 0.127D+01 0.175D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.56D-06 MaxDP=2.95D-04 DE=-9.19D-09 OVMax= 6.68D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943623872180 Delta-E= -0.000000007009 Rises=F Damp=F + DIIS: error= 6.33D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943623872180 IErMin=13 ErrMin= 6.33D-07 + ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.51D-11 BMatP= 1.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-04 0.127D-02-0.111D-01 0.315D-02 0.603D-01 0.279D-01 + Coeff-Com: -0.403D+00-0.573D-01 0.113D+01 0.726D-01-0.136D+01 0.404D-01 + Coeff-Com: 0.150D+01 + Coeff: -0.416D-04 0.127D-02-0.111D-01 0.315D-02 0.603D-01 0.279D-01 + Coeff: -0.403D+00-0.573D-01 0.113D+01 0.726D-01-0.136D+01 0.404D-01 + Coeff: 0.150D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.65D-04 DE=-7.01D-09 OVMax= 3.72D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943623873808 Delta-E= -0.000000001628 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943623873808 IErMin=14 ErrMin= 2.08D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-11 BMatP= 4.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.464D-03 0.420D-02-0.192D-01-0.606D-02 0.641D-01 0.889D-01 + Coeff-Com: -0.170D+00-0.598D+00 0.406D+00 0.959D+00-0.594D+00-0.524D+00 + Coeff-Com: 0.287D+00 0.110D+01 + Coeff: -0.464D-03 0.420D-02-0.192D-01-0.606D-02 0.641D-01 0.889D-01 + Coeff: -0.170D+00-0.598D+00 0.406D+00 0.959D+00-0.594D+00-0.524D+00 + Coeff: 0.287D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.10D-05 DE=-1.63D-09 OVMax= 1.15D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943623873982 Delta-E= -0.000000000174 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943623873982 IErMin=15 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-12 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-04-0.437D-03 0.373D-02-0.397D-03-0.209D-01-0.768D-02 + Coeff-Com: 0.119D+00 0.442D-01-0.347D+00-0.620D-01 0.431D+00 0.494D-02 + Coeff-Com: -0.463D+00-0.883D-01 0.139D+01 + Coeff: 0.180D-04-0.437D-03 0.373D-02-0.397D-03-0.209D-01-0.768D-02 + Coeff: 0.119D+00 0.442D-01-0.347D+00-0.620D-01 0.431D+00 0.494D-02 + Coeff: -0.463D+00-0.883D-01 0.139D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.02D-07 MaxDP=1.64D-05 DE=-1.74D-10 OVMax= 3.70D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943623874010 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 5.77D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943623874010 IErMin=16 ErrMin= 5.77D-08 + ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-12 BMatP= 4.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.155D-02 0.763D-02 0.202D-02-0.280D-01-0.321D-01 + Coeff-Com: 0.909D-01 0.226D+00-0.232D+00-0.358D+00 0.313D+00 0.193D+00 + Coeff-Com: -0.224D+00-0.433D+00 0.423D+00 0.105D+01 + Coeff: 0.163D-03-0.155D-02 0.763D-02 0.202D-02-0.280D-01-0.321D-01 + Coeff: 0.909D-01 0.226D+00-0.232D+00-0.358D+00 0.313D+00 0.193D+00 + Coeff: -0.224D+00-0.433D+00 0.423D+00 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.32D-08 MaxDP=6.62D-06 DE=-2.77D-11 OVMax= 1.49D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943623874017 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.75D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943623874017 IErMin=17 ErrMin= 2.75D-08 + ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-13 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-05 0.460D-04-0.707D-03 0.170D-03 0.495D-02 0.110D-03 + Coeff-Com: -0.325D-01 0.827D-03 0.959D-01-0.558D-02-0.119D+00 0.211D-01 + Coeff-Com: 0.127D+00-0.195D-01-0.384D+00 0.843D-01 0.123D+01 + Coeff: 0.353D-05 0.460D-04-0.707D-03 0.170D-03 0.495D-02 0.110D-03 + Coeff: -0.325D-01 0.827D-03 0.959D-01-0.558D-02-0.119D+00 0.211D-01 + Coeff: 0.127D+00-0.195D-01-0.384D+00 0.843D-01 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.87D-06 DE=-7.50D-12 OVMax= 4.19D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943623874021 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 8.52D-09 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943623874021 IErMin=18 ErrMin= 8.52D-09 + ErrMax= 8.52D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-14 BMatP= 2.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-04 0.278D-03-0.146D-02-0.340D-03 0.594D-02 0.541D-02 + Coeff-Com: -0.223D-01-0.387D-01 0.610D-01 0.591D-01-0.802D-01-0.259D-01 + Coeff-Com: 0.651D-01 0.649D-01-0.146D+00-0.154D+00 0.246D+00 0.961D+00 + Coeff: -0.276D-04 0.278D-03-0.146D-02-0.340D-03 0.594D-02 0.541D-02 + Coeff: -0.223D-01-0.387D-01 0.610D-01 0.591D-01-0.802D-01-0.259D-01 + Coeff: 0.651D-01 0.649D-01-0.146D+00-0.154D+00 0.246D+00 0.961D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.11D-09 MaxDP=3.29D-07 DE=-3.64D-12 OVMax= 7.40D-07 + + SCF Done: E(UwB97XD) = -668.943623874 A.U. after 18 cycles + NFock= 18 Conv=0.51D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650250740202D+02 PE=-2.333677642628D+03 EE= 6.192613991122D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 1134.6 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7937. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 114.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.05998131D-01-5.27389785D-02 9.84684124D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000004049 -0.000000530 -0.000001625 + 2 6 0.000002196 0.000000093 -0.000001395 + 3 6 -0.000007523 0.000004605 -0.000000257 + 4 6 0.000000687 0.000001995 0.000005048 + 5 6 0.000004619 -0.000006682 -0.000000544 + 6 6 -0.000000367 0.000005048 -0.000001164 + 7 6 -0.000009678 0.000000117 -0.000003296 + 8 6 0.000012279 -0.000003187 -0.000002396 + 9 1 0.000005966 -0.000003694 0.000005715 + 10 1 0.000001193 -0.000001136 -0.000000954 + 11 1 0.000000037 0.000000040 0.000001280 + 12 1 -0.000005263 0.000004311 -0.000000480 + 13 1 0.000000132 -0.000000655 0.000000166 + 14 1 0.000000208 0.000000667 0.000000627 + 15 1 0.000001425 -0.000001117 0.000000357 + 16 1 -0.000001862 0.000000126 -0.000001081 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000012279 RMS 0.000003656 + Leave Link 716 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000060525 RMS 0.000008384 + Search for a local minimum. + Step number 73 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .83842D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 68 + 69 70 71 72 73 + DE= -7.04D-07 DEPred=-7.05D-07 R= 9.99D-01 + Trust test= 9.99D-01 RLast= 2.32D-02 DXMaxT set to 3.16D-01 + ITU= 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 + ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 + ITU= 1 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00002 0.00005 0.00057 0.00098 0.00302 + Eigenvalues --- 0.00583 0.00871 0.01135 0.01364 0.01730 + Eigenvalues --- 0.02121 0.02276 0.03199 0.03956 0.04600 + Eigenvalues --- 0.08119 0.08804 0.09670 0.10255 0.10468 + Eigenvalues --- 0.11132 0.11507 0.13432 0.14164 0.14821 + Eigenvalues --- 0.16175 0.18368 0.19112 0.22919 0.28499 + Eigenvalues --- 0.33323 0.33921 0.34683 0.35431 0.36538 + Eigenvalues --- 0.38324 0.38378 0.38488 0.38590 0.39258 + Eigenvalues --- 0.41921 0.50429 + Eigenvalue 1 is 2.16D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 0.53185 0.53129 0.53007 0.35482 -0.14272 + D6 D8 D4 D14 D15 + 1 0.04154 0.03788 0.03778 0.02370 0.02278 + Eigenvalue 2 is 4.72D-05 Eigenvector: + R2 D1 A1 D3 D2 + 1 0.97442 0.11257 -0.11249 0.11066 0.10939 + D15 D6 D14 D8 D10 + 1 0.01258 0.01257 0.01085 0.01052 -0.00979 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 + RFO step: Lambda=-1.60462709D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.27D-06 SmlDif= 1.00D-05 + RMS Error= 0.3332005903D-03 NUsed= 5 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 3.94309 -4.02089 1.17228 0.28208 -0.37656 + Iteration 1 RMS(Cart)= 0.06478691 RMS(Int)= 0.00150285 + Iteration 2 RMS(Cart)= 0.00307470 RMS(Int)= 0.00000283 + Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000110 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 + ITry= 1 IFail=0 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43744 0.00000 0.00021 0.00009 0.00030 3.43774 + R2 9.44337 -0.00001 0.05125 -0.00805 0.04319 9.48656 + R3 2.81431 0.00000 -0.00016 -0.00005 -0.00021 2.81409 + R4 2.10347 0.00000 -0.00002 -0.00005 -0.00007 2.10340 + R5 2.08082 0.00000 -0.00004 0.00003 -0.00001 2.08081 + R6 2.79914 0.00000 -0.00002 0.00000 -0.00002 2.79913 + R7 2.80688 0.00000 -0.00001 -0.00007 -0.00007 2.80681 + R8 2.78855 0.00000 0.00002 0.00002 0.00004 2.78859 + R9 2.08091 0.00001 0.00001 0.00001 0.00002 2.08093 + R10 2.80922 0.00000 -0.00006 0.00011 0.00005 2.80927 + R11 2.07885 0.00000 -0.00002 0.00003 0.00001 2.07886 + R12 2.65197 0.00000 0.00009 0.00011 0.00020 2.65217 + R13 2.06674 0.00000 0.00000 0.00001 0.00000 2.06674 + R14 2.62610 -0.00001 -0.00022 0.00003 -0.00018 2.62591 + R15 2.06747 0.00000 -0.00001 0.00001 0.00000 2.06747 + R16 2.06697 0.00000 0.00002 0.00001 0.00002 2.06699 + A1 1.78555 -0.00006 -0.05506 0.00036 -0.05470 1.73085 + A2 1.99350 -0.00003 -0.00018 -0.00003 -0.00022 1.99329 + A3 1.80209 0.00001 -0.00022 0.00007 -0.00015 1.80194 + A4 1.90093 0.00001 0.00006 -0.00011 -0.00005 1.90088 + A5 1.95337 0.00001 0.00003 0.00009 0.00012 1.95350 + A6 1.95204 0.00001 0.00017 -0.00005 0.00013 1.95217 + A7 1.85102 0.00000 0.00014 0.00004 0.00017 1.85120 + A8 2.13086 0.00001 0.00056 -0.00001 0.00055 2.13141 + A9 2.09774 -0.00001 0.00005 0.00015 0.00020 2.09794 + A10 1.97425 0.00000 0.00009 0.00008 0.00016 1.97441 + A11 1.96573 0.00000 -0.00006 0.00000 -0.00006 1.96568 + A12 2.06578 0.00000 -0.00005 -0.00002 -0.00007 2.06570 + A13 2.06662 0.00000 -0.00013 0.00003 -0.00010 2.06653 + A14 1.96817 0.00000 -0.00006 -0.00002 -0.00008 1.96810 + A15 2.07738 0.00000 -0.00010 0.00001 -0.00010 2.07729 + A16 2.06952 0.00000 -0.00006 0.00000 -0.00007 2.06945 + A17 2.06868 0.00000 0.00004 -0.00004 0.00000 2.06868 + A18 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 + A19 2.10134 0.00000 -0.00004 0.00001 -0.00003 2.10132 + A20 2.13555 0.00000 -0.00002 0.00000 -0.00002 2.13553 + A21 2.07203 0.00000 -0.00002 0.00000 -0.00002 2.07201 + A22 2.07256 0.00000 0.00003 0.00001 0.00004 2.07260 + A23 2.08233 0.00000 0.00001 -0.00002 0.00000 2.08233 + A24 2.09045 0.00000 -0.00003 0.00000 -0.00002 2.09042 + A25 2.10985 0.00000 0.00001 0.00001 0.00002 2.10987 + D1 -0.36785 0.00000 -0.05872 -0.00281 -0.06153 -0.42938 + D2 -2.49310 0.00000 -0.05850 -0.00296 -0.06146 -2.55456 + D3 1.82834 0.00000 -0.05858 -0.00299 -0.06157 1.76677 + D4 2.40063 -0.00001 -0.00272 -0.00164 -0.00436 2.39627 + D5 -1.18984 0.00000 -0.00087 -0.00104 -0.00190 -1.19175 + D6 -1.84280 -0.00001 -0.00311 -0.00150 -0.00461 -1.84741 + D7 0.84991 0.00000 -0.00126 -0.00090 -0.00215 0.84776 + D8 0.23150 0.00000 -0.00279 -0.00143 -0.00422 0.22728 + D9 2.92421 0.00000 -0.00094 -0.00082 -0.00176 2.92245 + D10 1.86724 0.00000 0.00179 0.00062 0.00241 1.86965 + D11 -1.89972 0.00000 0.00140 0.00065 0.00204 -1.89768 + D12 -0.85427 0.00000 0.00008 0.00003 0.00011 -0.85416 + D13 1.66195 0.00000 -0.00032 0.00006 -0.00026 1.66170 + D14 -2.27249 0.00000 -0.00204 -0.00053 -0.00257 -2.27506 + D15 0.90468 0.00000 -0.00185 -0.00056 -0.00242 0.90227 + D16 0.45785 0.00000 -0.00023 0.00000 -0.00023 0.45762 + D17 -2.64816 0.00000 -0.00004 -0.00003 -0.00007 -2.64823 + D18 0.88736 0.00000 0.00006 -0.00001 0.00005 0.88741 + D19 -1.65561 0.00000 0.00043 0.00001 0.00044 -1.65517 + D20 -1.62853 0.00000 0.00042 -0.00001 0.00041 -1.62812 + D21 2.11168 0.00000 0.00080 0.00001 0.00081 2.11249 + D22 -0.52506 0.00000 -0.00012 -0.00011 -0.00023 -0.52529 + D23 2.54616 0.00000 -0.00018 -0.00048 -0.00066 2.54550 + D24 2.02086 0.00000 -0.00051 -0.00012 -0.00064 2.02022 + D25 -1.19111 0.00000 -0.00057 -0.00050 -0.00107 -1.19218 + D26 0.12797 0.00000 -0.00004 0.00016 0.00012 0.12810 + D27 -3.09862 0.00000 -0.00011 0.00023 0.00012 -3.09850 + D28 -2.94365 0.00000 0.00002 0.00054 0.00055 -2.94309 + D29 0.11294 0.00000 -0.00006 0.00061 0.00055 0.11350 + D30 -0.09409 0.00000 0.00024 -0.00010 0.00014 -0.09395 + D31 3.01152 0.00000 0.00005 -0.00006 -0.00002 3.01150 + D32 3.13253 0.00000 0.00032 -0.00017 0.00015 3.13268 + D33 -0.04505 0.00000 0.00012 -0.00014 -0.00001 -0.04506 + Item Value Threshold Converged? + Maximum Force 0.000061 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 0.407721 0.001800 NO + RMS Displacement 0.067148 0.001200 NO + Predicted change in Energy=-2.818662D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.890969 -1.578063 -0.901969 + 2 6 0 -1.431102 -1.493460 0.180168 + 3 6 0 -0.620998 -0.254647 0.016914 + 4 6 0 -0.073254 0.486697 1.176413 + 5 6 0 1.386375 0.321902 1.317452 + 6 6 0 2.121159 0.599030 0.055198 + 7 6 0 1.477688 0.341761 -1.165245 + 8 6 0 0.137408 -0.017778 -1.238008 + 9 1 0 -3.601973 3.331442 -1.671611 + 10 1 0 -0.855943 -2.405590 -0.095771 + 11 1 0 -1.751343 -1.639188 1.223563 + 12 1 0 -0.517324 1.461693 1.430937 + 13 1 0 1.772846 -0.457337 1.990961 + 14 1 0 3.114769 1.055754 0.071412 + 15 1 0 2.029796 0.505767 -2.095429 + 16 1 0 -0.371627 -0.095012 -2.203061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819172 0.000000 + 3 C 2.783620 1.489154 0.000000 + 4 C 4.064778 2.599476 1.481233 0.000000 + 5 C 5.179900 3.539369 2.460357 1.475658 0.000000 + 6 C 5.547732 4.124645 2.872222 2.466818 1.486604 + 7 C 4.779142 3.693133 2.481469 2.812435 2.484455 + 8 C 3.423226 2.578582 1.485300 2.475542 2.864556 + 9 H 5.020071 5.605484 4.959573 5.353100 6.547934 + 10 H 2.340103 1.113073 2.166668 3.255208 3.803210 + 11 H 2.412543 1.101119 2.156533 2.708799 3.701347 + 12 H 4.507411 3.336517 2.226215 1.101181 2.221728 + 13 H 5.601450 3.823324 3.109411 2.227728 1.100085 + 14 H 6.629732 5.212990 3.959303 3.421746 2.253553 + 15 H 5.475456 4.599246 3.473749 3.889490 3.477866 + 16 H 3.199900 2.959379 2.239634 3.442130 3.957070 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403469 0.000000 + 8 C 2.447061 1.389573 0.000000 + 9 H 6.572838 5.915874 5.038676 0.000000 + 10 H 4.232454 3.759993 2.827207 6.552670 0.000000 + 11 H 4.622875 4.478527 3.500812 6.042684 1.769111 + 12 H 3.098135 3.460417 3.121022 4.757817 4.171496 + 13 H 2.232579 3.269145 3.646109 7.527148 3.880809 + 14 H 1.093673 2.172359 3.425162 7.302843 5.270238 + 15 H 2.154587 1.094058 2.142522 6.315131 4.560934 + 16 H 3.434445 2.165133 1.093804 4.739005 3.164491 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343841 0.000000 + 13 H 3.795469 3.039932 0.000000 + 14 H 5.680600 3.899385 2.788345 0.000000 + 15 H 5.469328 4.453861 4.206207 2.484926 0.000000 + 16 H 4.003729 3.956071 4.724390 4.318848 2.477771 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6871725 0.9266242 0.8388132 + Leave Link 202 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.5003188753 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071856385 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4931332368 Hartrees. + Leave Link 301 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.004977 -0.008451 -0.030558 + Rot= 0.999971 0.005216 0.004793 -0.002960 Ang= 0.88 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942884767016 + DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942884767016 IErMin= 1 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-03 BMatP= 1.37D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.75D-04 MaxDP=3.53D-03 OVMax= 6.13D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943556383542 Delta-E= -0.000671616526 Rises=F Damp=F + DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943556383542 IErMin= 2 ErrMin= 3.26D-04 + ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.44D-05 BMatP= 1.37D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.67D-05 MaxDP=1.08D-03 DE=-6.72D-04 OVMax= 3.07D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943620349059 Delta-E= -0.000063965517 Rises=F Damp=F + DIIS: error= 9.73D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943620349059 IErMin= 3 ErrMin= 9.73D-05 + ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-06 BMatP= 7.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-01-0.195D+00 0.118D+01 + Coeff: 0.158D-01-0.195D+00 0.118D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-05 MaxDP=4.97D-04 DE=-6.40D-05 OVMax= 1.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943624853796 Delta-E= -0.000004504737 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943624853796 IErMin= 4 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-06 BMatP= 4.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-01-0.227D+00 0.518D+00 0.676D+00 + Coeff: 0.330D-01-0.227D+00 0.518D+00 0.676D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.81D-06 MaxDP=2.18D-04 DE=-4.50D-06 OVMax= 4.36D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943625870143 Delta-E= -0.000001016347 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943625870143 IErMin= 5 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-07 BMatP= 2.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-02 0.826D-02-0.164D+00 0.915D-01 0.106D+01 + Coeff: 0.135D-02 0.826D-02-0.164D+00 0.915D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.14D-06 MaxDP=1.67D-04 DE=-1.02D-06 OVMax= 3.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943626144153 Delta-E= -0.000000274010 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943626144153 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.96D-08 BMatP= 2.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.488D-02 0.401D-01-0.146D+00-0.770D-01 0.385D+00 0.803D+00 + Coeff: -0.488D-02 0.401D-01-0.146D+00-0.770D-01 0.385D+00 0.803D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.41D-06 MaxDP=1.31D-04 DE=-2.74D-07 OVMax= 3.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943626227463 Delta-E= -0.000000083309 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943626227463 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-08 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-03-0.182D-02 0.258D-01-0.134D-01-0.172D+00 0.147D-01 + Coeff-Com: 0.115D+01 + Coeff: -0.145D-03-0.182D-02 0.258D-01-0.134D-01-0.172D+00 0.147D-01 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.70D-04 DE=-8.33D-08 OVMax= 3.89D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943626292020 Delta-E= -0.000000064558 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943626292020 IErMin= 8 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 1.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.978D-03-0.820D-02 0.316D-01 0.155D-01-0.917D-01-0.163D+00 + Coeff-Com: 0.537D-01 0.116D+01 + Coeff: 0.978D-03-0.820D-02 0.316D-01 0.155D-01-0.917D-01-0.163D+00 + Coeff: 0.537D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.83D-04 DE=-6.46D-08 OVMax= 4.15D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943626352099 Delta-E= -0.000000060078 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943626352099 IErMin= 9 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.880D-05 0.139D-02-0.136D-01 0.552D-02 0.816D-01 0.348D-02 + Coeff-Com: -0.517D+00-0.461D-01 0.148D+01 + Coeff: -0.880D-05 0.139D-02-0.136D-01 0.552D-02 0.816D-01 0.348D-02 + Coeff: -0.517D+00-0.461D-01 0.148D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.19D-06 MaxDP=2.62D-04 DE=-6.01D-08 OVMax= 5.95D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943626432501 Delta-E= -0.000000080402 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943626432501 IErMin=10 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-09 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.106D-01-0.406D-01-0.209D-01 0.108D+00 0.212D+00 + Coeff-Com: 0.397D-01-0.150D+01-0.299D+00 0.249D+01 + Coeff: -0.129D-02 0.106D-01-0.406D-01-0.209D-01 0.108D+00 0.212D+00 + Coeff: 0.397D-01-0.150D+01-0.299D+00 0.249D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.59D-06 MaxDP=6.27D-04 DE=-8.04D-08 OVMax= 1.42D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943626606050 Delta-E= -0.000000173549 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943626606050 IErMin=11 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.53D-09 BMatP= 9.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-03-0.465D-02 0.320D-01-0.425D-02-0.165D+00-0.650D-01 + Coeff-Com: 0.883D+00 0.412D+00-0.251D+01-0.605D+00 0.303D+01 + Coeff: 0.296D-03-0.465D-02 0.320D-01-0.425D-02-0.165D+00-0.650D-01 + Coeff: 0.883D+00 0.412D+00-0.251D+01-0.605D+00 0.303D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.45D-03 DE=-1.74D-07 OVMax= 3.27D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943626913990 Delta-E= -0.000000307940 Rises=F Damp=F + DIIS: error= 7.62D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943626913990 IErMin=12 ErrMin= 7.62D-06 + ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-02-0.147D-01 0.631D-01 0.240D-01-0.204D+00-0.285D+00 + Coeff-Com: 0.352D+00 0.201D+01-0.765D+00-0.324D+01 0.136D+01 0.170D+01 + Coeff: 0.169D-02-0.147D-01 0.631D-01 0.240D-01-0.204D+00-0.285D+00 + Coeff: 0.352D+00 0.201D+01-0.765D+00-0.324D+01 0.136D+01 0.170D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-05 MaxDP=1.74D-03 DE=-3.08D-07 OVMax= 3.94D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627115491 Delta-E= -0.000000201501 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627115491 IErMin=13 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-10 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-05 0.788D-03-0.859D-02 0.432D-02 0.486D-01 0.147D-01 + Coeff-Com: -0.329D+00-0.220D-01 0.938D+00 0.289D-01-0.110D+01 0.525D-01 + Coeff-Com: 0.137D+01 + Coeff: 0.168D-05 0.788D-03-0.859D-02 0.432D-02 0.486D-01 0.147D-01 + Coeff: -0.329D+00-0.220D-01 0.938D+00 0.289D-01-0.110D+01 0.525D-01 + Coeff: 0.137D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.18D-06 MaxDP=7.60D-04 DE=-2.02D-07 OVMax= 1.72D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627145859 Delta-E= -0.000000030368 Rises=F Damp=F + DIIS: error= 7.72D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627145859 IErMin=14 ErrMin= 7.72D-07 + ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-10 BMatP= 8.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-03 0.327D-02-0.152D-01-0.401D-02 0.499D-01 0.683D-01 + Coeff-Com: -0.133D+00-0.454D+00 0.302D+00 0.723D+00-0.444D+00-0.387D+00 + Coeff-Com: 0.245D+00 0.105D+01 + Coeff: -0.362D-03 0.327D-02-0.152D-01-0.401D-02 0.499D-01 0.683D-01 + Coeff: -0.133D+00-0.454D+00 0.302D+00 0.723D+00-0.444D+00-0.387D+00 + Coeff: 0.245D+00 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-06 MaxDP=1.89D-04 DE=-3.04D-08 OVMax= 4.28D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627148009 Delta-E= -0.000000002150 Rises=F Damp=F + DIIS: error= 5.22D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627148009 IErMin=15 ErrMin= 5.22D-07 + ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-11 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-04-0.295D-03 0.243D-02-0.344D-03-0.131D-01-0.396D-02 + Coeff-Com: 0.695D-01 0.324D-01-0.201D+00-0.481D-01 0.248D+00-0.178D-02 + Coeff-Com: -0.283D+00-0.643D-01 0.126D+01 + Coeff: 0.144D-04-0.295D-03 0.243D-02-0.344D-03-0.131D-01-0.396D-02 + Coeff: 0.695D-01 0.324D-01-0.201D+00-0.481D-01 0.248D+00-0.178D-02 + Coeff: -0.283D+00-0.643D-01 0.126D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.51D-07 MaxDP=4.45D-05 DE=-2.15D-09 OVMax= 1.01D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627148270 Delta-E= -0.000000000261 Rises=F Damp=F + DIIS: error= 2.71D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627148270 IErMin=16 ErrMin= 2.71D-07 + ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-11 BMatP= 5.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-03-0.935D-03 0.455D-02 0.110D-02-0.161D-01-0.186D-01 + Coeff-Com: 0.475D-01 0.133D+00-0.114D+00-0.209D+00 0.158D+00 0.109D+00 + Coeff-Com: -0.109D+00-0.332D+00 0.211D+00 0.114D+01 + Coeff: 0.100D-03-0.935D-03 0.455D-02 0.110D-02-0.161D-01-0.186D-01 + Coeff: 0.475D-01 0.133D+00-0.114D+00-0.209D+00 0.158D+00 0.109D+00 + Coeff: -0.109D+00-0.332D+00 0.211D+00 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.53D-05 DE=-2.61D-10 OVMax= 3.44D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627148345 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943627148345 IErMin=17 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-12 BMatP= 2.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-06 0.632D-04-0.726D-03 0.211D-03 0.449D-02 0.348D-03 + Coeff-Com: -0.277D-01-0.307D-02 0.805D-01 0.316D-02-0.975D-01 0.161D-01 + Coeff-Com: 0.113D+00-0.337D-01-0.552D+00 0.229D+00 0.127D+01 + Coeff: 0.354D-06 0.632D-04-0.726D-03 0.211D-03 0.449D-02 0.348D-03 + Coeff: -0.277D-01-0.307D-02 0.805D-01 0.316D-02-0.975D-01 0.161D-01 + Coeff: 0.113D+00-0.337D-01-0.552D+00 0.229D+00 0.127D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.05D-07 MaxDP=6.46D-06 DE=-7.50D-11 OVMax= 1.44D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627148367 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943627148367 IErMin=18 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-13 BMatP= 6.76D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-04 0.176D-03-0.934D-03-0.174D-03 0.373D-02 0.327D-02 + Coeff-Com: -0.135D-01-0.240D-01 0.362D-01 0.365D-01-0.480D-01-0.133D-01 + Coeff-Com: 0.411D-01 0.473D-01-0.141D+00-0.147D+00 0.241D+00 0.979D+00 + Coeff: -0.177D-04 0.176D-03-0.934D-03-0.174D-03 0.373D-02 0.327D-02 + Coeff: -0.135D-01-0.240D-01 0.362D-01 0.365D-01-0.480D-01-0.133D-01 + Coeff: 0.411D-01 0.473D-01-0.141D+00-0.147D+00 0.241D+00 0.979D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.58D-08 MaxDP=1.45D-06 DE=-2.23D-11 OVMax= 3.25D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943627148373 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.84D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943627148373 IErMin=19 ErrMin= 1.84D-08 + ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-13 BMatP= 9.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-06 0.107D-06 0.622D-04-0.585D-04-0.455D-03 0.766D-04 + Coeff-Com: 0.353D-02-0.941D-03-0.101D-01 0.161D-02 0.118D-01-0.286D-02 + Coeff-Com: -0.159D-01 0.112D-01 0.890D-01-0.652D-01-0.226D+00 0.147D+00 + Coeff-Com: 0.106D+01 + Coeff: -0.970D-06 0.107D-06 0.622D-04-0.585D-04-0.455D-03 0.766D-04 + Coeff: 0.353D-02-0.941D-03-0.101D-01 0.161D-02 0.118D-01-0.286D-02 + Coeff: -0.159D-01 0.112D-01 0.890D-01-0.652D-01-0.226D+00 0.147D+00 + Coeff: 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.69D-09 MaxDP=2.54D-07 DE=-5.23D-12 OVMax= 6.28D-07 + + SCF Done: E(UwB97XD) = -668.943627148 A.U. after 19 cycles + NFock= 19 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650250726396D+02 PE=-2.333768773707D+03 EE= 6.193069406820D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 1206.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:03:23 2024, MaxMem= 4294967296 cpu: 114.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04204193D-01-4.73659124D-02 1.10496810D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000005415 0.000000043 -0.000000809 + 2 6 -0.000001783 0.000001814 0.000003041 + 3 6 -0.000005463 -0.000004656 -0.000016276 + 4 6 0.000013914 0.000011674 0.000014455 + 5 6 -0.000009569 -0.000007102 -0.000009575 + 6 6 -0.000011714 0.000004521 0.000002738 + 7 6 0.000005643 0.000002397 0.000004436 + 8 6 0.000010934 -0.000005111 -0.000002065 + 9 1 0.000005235 -0.000003662 0.000004714 + 10 1 0.000002090 -0.000002446 -0.000002114 + 11 1 -0.000000452 -0.000000873 -0.000000417 + 12 1 -0.000003678 0.000003482 -0.000000086 + 13 1 -0.000000705 0.000001867 0.000000503 + 14 1 0.000001379 -0.000003105 0.000000374 + 15 1 0.000000319 -0.000000606 0.000000735 + 16 1 -0.000000733 0.000001765 0.000000348 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000016276 RMS 0.000005832 + Leave Link 716 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000053036 RMS 0.000007624 + Search for a local minimum. + Step number 74 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76237D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 + DE= -3.27D-06 DEPred=-2.82D-06 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.3220D-01 3.8311D-01 + Trust test= 1.16D+00 RLast= 1.28D-01 DXMaxT set to 3.83D-01 + ITU= 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 + ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 + ITU= 0 1 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- -0.00011 0.00001 0.00012 0.00030 0.00236 + Eigenvalues --- 0.00547 0.00716 0.01073 0.01351 0.01699 + Eigenvalues --- 0.02065 0.02254 0.03117 0.03828 0.04515 + Eigenvalues --- 0.07963 0.08706 0.09299 0.10218 0.10446 + Eigenvalues --- 0.11106 0.11463 0.12349 0.13439 0.14541 + Eigenvalues --- 0.15283 0.17258 0.18994 0.22842 0.28199 + Eigenvalues --- 0.33199 0.33776 0.34462 0.35252 0.36471 + Eigenvalues --- 0.38218 0.38324 0.38427 0.38587 0.38874 + Eigenvalues --- 0.41635 0.49047 + Eigenvalue 1 is -1.11D-04 should be greater than 0.000000 Eigenvector: + D1 D3 D2 R2 D6 + 1 0.54744 0.54374 0.53974 0.16899 0.14036 + D4 D8 D7 D5 D9 + 1 0.12828 0.12730 0.08477 0.07269 0.07172 + Eigenvalue 2 is 1.36D-05 Eigenvector: + R2 A1 D6 D2 D3 + 1 0.88522 -0.23180 0.15671 -0.15661 -0.15002 + D1 D8 D4 D7 D9 + 1 -0.14250 0.14076 0.13455 0.07815 0.06220 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.11763313D-04 EMin=-1.10806658D-04 + I= 1 Eig= -1.11D-04 Dot1= -5.91D-06 + I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 5.91D-06. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.29D-06. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.19245226 RMS(Int)= 0.02793378 + Iteration 2 RMS(Cart)= 0.10198920 RMS(Int)= 0.00394718 + Iteration 3 RMS(Cart)= 0.00448511 RMS(Int)= 0.00004273 + Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00004263 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004263 + ITry= 1 IFail=0 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43774 0.00000 0.00000 0.00800 0.00800 3.44574 + R2 9.48656 -0.00001 0.00000 -0.10139 -0.10139 9.38517 + R3 2.81409 0.00001 0.00000 -0.00507 -0.00507 2.80902 + R4 2.10340 0.00000 0.00000 -0.00120 -0.00120 2.10220 + R5 2.08081 0.00000 0.00000 -0.00069 -0.00069 2.08013 + R6 2.79913 0.00001 0.00000 0.00034 0.00037 2.79949 + R7 2.80681 0.00000 0.00000 -0.00259 -0.00257 2.80425 + R8 2.78859 -0.00001 0.00000 -0.00020 -0.00019 2.78840 + R9 2.08093 0.00000 0.00000 0.00047 0.00047 2.08140 + R10 2.80927 -0.00001 0.00000 -0.00198 -0.00201 2.80727 + R11 2.07886 0.00000 0.00000 -0.00117 -0.00117 2.07769 + R12 2.65217 -0.00001 0.00000 -0.00173 -0.00175 2.65042 + R13 2.06674 0.00000 0.00000 0.00011 0.00011 2.06685 + R14 2.62591 0.00000 0.00000 0.00003 0.00002 2.62593 + R15 2.06747 0.00000 0.00000 -0.00043 -0.00043 2.06705 + R16 2.06699 0.00000 0.00000 0.00031 0.00031 2.06730 + A1 1.73085 -0.00005 0.00000 0.02347 0.02347 1.75433 + A2 1.99329 -0.00002 0.00000 -0.00398 -0.00398 1.98930 + A3 1.80194 0.00001 0.00000 -0.00350 -0.00351 1.79843 + A4 1.90088 0.00000 0.00000 -0.00074 -0.00073 1.90015 + A5 1.95350 0.00000 0.00000 -0.00004 -0.00006 1.95344 + A6 1.95217 0.00001 0.00000 0.00436 0.00436 1.95652 + A7 1.85120 0.00000 0.00000 0.00384 0.00383 1.85503 + A8 2.13141 0.00000 0.00000 0.00498 0.00477 2.13618 + A9 2.09794 0.00000 0.00000 0.00819 0.00800 2.10594 + A10 1.97441 0.00000 0.00000 -0.00060 -0.00073 1.97368 + A11 1.96568 0.00000 0.00000 -0.00411 -0.00410 1.96157 + A12 2.06570 0.00000 0.00000 -0.00147 -0.00154 2.06417 + A13 2.06653 0.00000 0.00000 -0.00369 -0.00375 2.06278 + A14 1.96810 0.00000 0.00000 -0.00112 -0.00112 1.96698 + A15 2.07729 0.00000 0.00000 0.00004 0.00003 2.07732 + A16 2.06945 0.00000 0.00000 0.00283 0.00284 2.07229 + A17 2.06868 0.00000 0.00000 0.00375 0.00371 2.07239 + A18 2.11100 0.00000 0.00000 -0.00100 -0.00099 2.11001 + A19 2.10132 0.00000 0.00000 -0.00233 -0.00232 2.09899 + A20 2.13553 0.00000 0.00000 -0.00201 -0.00202 2.13351 + A21 2.07201 0.00000 0.00000 0.00101 0.00102 2.07302 + A22 2.07260 0.00000 0.00000 0.00068 0.00068 2.07328 + A23 2.08233 0.00000 0.00000 -0.00201 -0.00198 2.08035 + A24 2.09042 0.00000 0.00000 0.00212 0.00209 2.09252 + A25 2.10987 0.00000 0.00000 -0.00031 -0.00034 2.10953 + D1 -0.42938 0.00000 0.00000 -0.32847 -0.32846 -0.75784 + D2 -2.55456 0.00000 0.00000 -0.32384 -0.32385 -2.87841 + D3 1.76677 -0.00001 0.00000 -0.32625 -0.32624 1.44053 + D4 2.39627 -0.00001 0.00000 -0.07697 -0.07702 2.31925 + D5 -1.19175 -0.00001 0.00000 -0.04362 -0.04357 -1.23531 + D6 -1.84741 -0.00001 0.00000 -0.08421 -0.08427 -1.93167 + D7 0.84776 -0.00001 0.00000 -0.05086 -0.05081 0.79695 + D8 0.22728 0.00000 0.00000 -0.07638 -0.07643 0.15085 + D9 2.92245 0.00000 0.00000 -0.04303 -0.04297 2.87947 + D10 1.86965 0.00000 0.00000 0.02012 0.02006 1.88971 + D11 -1.89768 0.00000 0.00000 0.00497 0.00494 -1.89274 + D12 -0.85416 0.00000 0.00000 -0.01305 -0.01304 -0.86719 + D13 1.66170 0.00000 0.00000 -0.02819 -0.02815 1.63354 + D14 -2.27506 0.00000 0.00000 -0.01778 -0.01777 -2.29284 + D15 0.90227 0.00000 0.00000 -0.01128 -0.01127 0.89099 + D16 0.45762 0.00000 0.00000 0.01388 0.01387 0.47150 + D17 -2.64823 0.00000 0.00000 0.02038 0.02037 -2.62786 + D18 0.88741 0.00000 0.00000 0.00108 0.00111 0.88852 + D19 -1.65517 0.00000 0.00000 -0.00266 -0.00264 -1.65781 + D20 -1.62812 0.00000 0.00000 0.01536 0.01535 -1.61277 + D21 2.11249 0.00000 0.00000 0.01162 0.01160 2.12409 + D22 -0.52529 0.00000 0.00000 0.00777 0.00777 -0.51752 + D23 2.54550 0.00000 0.00000 0.01451 0.01451 2.56001 + D24 2.02022 0.00000 0.00000 0.01046 0.01046 2.03069 + D25 -1.19218 0.00000 0.00000 0.01720 0.01720 -1.17498 + D26 0.12810 0.00000 0.00000 -0.00820 -0.00820 0.11989 + D27 -3.09850 0.00000 0.00000 -0.01254 -0.01255 -3.11105 + D28 -2.94309 0.00000 0.00000 -0.01495 -0.01495 -2.95804 + D29 0.11350 0.00000 0.00000 -0.01930 -0.01930 0.09420 + D30 -0.09395 0.00000 0.00000 -0.00268 -0.00269 -0.09664 + D31 3.01150 0.00000 0.00000 -0.00921 -0.00921 3.00229 + D32 3.13268 0.00000 0.00000 0.00164 0.00164 3.13431 + D33 -0.04506 0.00000 0.00000 -0.00488 -0.00488 -0.04994 + Item Value Threshold Converged? + Maximum Force 0.000053 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 1.325732 0.001800 NO + RMS Displacement 0.290570 0.001200 NO + Predicted change in Energy=-2.585615D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.873120 -1.463100 -1.041076 + 2 6 0 -1.457692 -1.400103 0.106711 + 3 6 0 -0.563701 -0.230682 -0.100236 + 4 6 0 -0.092501 0.616206 1.020199 + 5 6 0 1.339644 0.415071 1.313071 + 6 6 0 2.193434 0.525949 0.102456 + 7 6 0 1.650082 0.170716 -1.140805 + 8 6 0 0.306425 -0.146147 -1.299328 + 9 1 0 -4.303521 3.292452 -0.978037 + 10 1 0 -0.934344 -2.362437 -0.087030 + 11 1 0 -1.834144 -1.455952 1.139584 + 12 1 0 -0.505102 1.633039 1.114833 + 13 1 0 1.628355 -0.296293 2.100114 + 14 1 0 3.206537 0.933307 0.165135 + 15 1 0 2.286933 0.224474 -2.028499 + 16 1 0 -0.121777 -0.293531 -2.295165 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.823408 0.000000 + 3 C 2.781627 1.486470 0.000000 + 4 C 4.037847 2.600713 1.481426 0.000000 + 5 C 5.178505 3.546160 2.457063 1.475558 0.000000 + 6 C 5.561829 4.128004 2.866246 2.464933 1.485543 + 7 C 4.810265 3.698922 2.478858 2.811582 2.485476 + 8 C 3.451169 2.580981 1.483943 2.473970 2.864810 + 9 H 4.966417 5.594237 5.212414 5.374749 6.736009 + 10 H 2.340483 1.112437 2.163777 3.287396 3.853032 + 11 H 2.415533 1.100755 2.156958 2.709504 3.688327 + 12 H 4.454383 3.335220 2.225598 1.101428 2.219422 + 13 H 5.611754 3.836110 3.106599 2.227155 1.099468 + 14 H 6.645294 5.215673 3.954742 3.422768 2.252024 + 15 H 5.518066 4.606581 3.471524 3.887123 3.478473 + 16 H 3.241993 2.962799 2.239857 3.438040 3.956923 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.402541 0.000000 + 8 C 2.444895 1.389584 0.000000 + 9 H 7.143628 6.724367 5.760103 0.000000 + 10 H 4.261651 3.769159 2.814448 6.642516 0.000000 + 11 H 4.607054 4.470576 3.499417 5.755822 1.770858 + 12 H 3.087498 3.445447 3.106807 4.643463 4.194348 + 13 H 2.232942 3.274466 3.650513 7.585596 3.952211 + 14 H 1.093731 2.170155 3.423524 7.954456 5.298340 + 15 H 2.154206 1.093833 2.142770 7.345069 4.564870 + 16 H 3.432250 2.165076 1.093970 5.664016 3.133129 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.362861 0.000000 + 13 H 3.775755 3.040516 0.000000 + 14 H 5.662735 3.894587 2.783293 0.000000 + 15 H 5.462953 4.433966 4.213119 2.481963 0.000000 + 16 H 4.010102 3.935314 4.730903 4.316929 2.478170 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6937126 0.9167751 0.8336723 + Leave Link 202 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.1178271372 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071667808 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.1106603564 Hartrees. + Leave Link 301 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2715 LenP2D= 7924. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.067569 0.030723 -0.096816 + Rot= 0.999598 0.014324 0.018878 0.015546 Ang= 3.25 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0263 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.930404729307 + DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.930404729307 IErMin= 1 ErrMin= 4.37D-03 + ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-02 BMatP= 2.50D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 340. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.738 Goal= 0.100 Shift= 0.000 + T= 340. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.56D-04 MaxDP=1.82D-02 OVMax= 2.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942352672385 Delta-E= -0.011947943077 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942352672385 IErMin= 2 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-03 BMatP= 2.50D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D+00 0.122D+01 + Coeff: -0.222D+00 0.122D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + T= 177. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 177. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.89D-04 MaxDP=4.97D-03 DE=-1.19D-02 OVMax= 1.38D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943477029614 Delta-E= -0.001124357230 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943477029614 IErMin= 3 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.44D-05 BMatP= 1.33D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-01-0.196D+00 0.118D+01 + Coeff: 0.154D-01-0.196D+00 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.05D-04 MaxDP=2.65D-03 DE=-1.12D-03 OVMax= 4.77D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943560026718 Delta-E= -0.000082997104 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943560026718 IErMin= 4 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.75D-05 BMatP= 8.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.228D+00 0.511D+00 0.685D+00 + Coeff: 0.323D-01-0.228D+00 0.511D+00 0.685D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.02D-05 MaxDP=8.72D-04 DE=-8.30D-05 OVMax= 2.04D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943578186438 Delta-E= -0.000018159720 Rises=F Damp=F + DIIS: error= 8.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943578186438 IErMin= 5 ErrMin= 8.20D-05 + ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-06 BMatP= 3.75D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-02 0.390D-02-0.158D+00 0.107D+00 0.104D+01 + Coeff: 0.202D-02 0.390D-02-0.158D+00 0.107D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.32D-05 MaxDP=6.04D-04 DE=-1.82D-05 OVMax= 1.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943582374045 Delta-E= -0.000004187607 Rises=F Damp=F + DIIS: error= 4.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943582374045 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.38D-07 BMatP= 4.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-02 0.353D-01-0.137D+00-0.609D-01 0.386D+00 0.781D+00 + Coeff: -0.401D-02 0.353D-01-0.137D+00-0.609D-01 0.386D+00 0.781D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.89D-06 MaxDP=4.47D-04 DE=-4.19D-06 OVMax= 1.04D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943583418925 Delta-E= -0.000001044880 Rises=F Damp=F + DIIS: error= 5.33D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943583418925 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-07 BMatP= 9.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.380D-03 0.679D-03 0.138D-01-0.149D-01-0.124D+00 0.583D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.380D-03 0.679D-03 0.138D-01-0.149D-01-0.124D+00 0.583D-01 + Coeff: 0.107D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.28D-06 MaxDP=5.47D-04 DE=-1.04D-06 OVMax= 1.24D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943584138940 Delta-E= -0.000000720014 Rises=F Damp=F + DIIS: error= 5.23D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943584138940 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 2.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-03-0.650D-02 0.256D-01 0.122D-01-0.765D-01-0.134D+00 + Coeff-Com: -0.418D-02 0.118D+01 + Coeff: 0.740D-03-0.650D-02 0.256D-01 0.122D-01-0.765D-01-0.134D+00 + Coeff: -0.418D-02 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.67D-06 MaxDP=6.25D-04 DE=-7.20D-07 OVMax= 1.41D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943584859443 Delta-E= -0.000000720503 Rises=F Damp=F + DIIS: error= 5.12D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943584859443 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-07 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-04 0.703D-03-0.109D-01 0.627D-02 0.687D-01 0.886D-03 + Coeff-Com: -0.507D+00-0.204D+00 0.165D+01 + Coeff: 0.693D-04 0.703D-03-0.109D-01 0.627D-02 0.687D-01 0.886D-03 + Coeff: -0.507D+00-0.204D+00 0.165D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.21D-05 MaxDP=9.98D-04 DE=-7.21D-07 OVMax= 2.26D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943585928722 Delta-E= -0.000001069280 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943585928722 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-02 0.893D-02-0.366D-01-0.158D-01 0.109D+00 0.188D+00 + Coeff-Com: -0.519D-03-0.164D+01 0.828D-01 0.231D+01 + Coeff: -0.100D-02 0.893D-02-0.366D-01-0.158D-01 0.109D+00 0.188D+00 + Coeff: -0.519D-03-0.164D+01 0.828D-01 0.231D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.74D-05 MaxDP=2.26D-03 DE=-1.07D-06 OVMax= 5.13D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943588088600 Delta-E= -0.000002159878 Rises=F Damp=F + DIIS: error= 4.23D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943588088600 IErMin=11 ErrMin= 4.23D-05 + ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-08 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-04-0.157D-02 0.148D-01-0.531D-02-0.788D-01-0.295D-01 + Coeff-Com: 0.543D+00 0.398D+00-0.171D+01-0.313D+00 0.218D+01 + Coeff: 0.257D-04-0.157D-02 0.148D-01-0.531D-02-0.788D-01-0.295D-01 + Coeff: 0.543D+00 0.398D+00-0.171D+01-0.313D+00 0.218D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.77D-05 MaxDP=3.13D-03 DE=-2.16D-06 OVMax= 7.09D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943590536933 Delta-E= -0.000002448333 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943590536933 IErMin=12 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.23D-08 BMatP= 8.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-02-0.918D-02 0.394D-01 0.143D-01-0.120D+00-0.206D+00 + Coeff-Com: 0.935D-01 0.172D+01-0.358D+00-0.243D+01 0.415D+00 0.185D+01 + Coeff: 0.101D-02-0.918D-02 0.394D-01 0.143D-01-0.120D+00-0.206D+00 + Coeff: 0.935D-01 0.172D+01-0.358D+00-0.243D+01 0.415D+00 0.185D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.60D-05 MaxDP=3.81D-03 DE=-2.45D-06 OVMax= 8.67D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943592727408 Delta-E= -0.000002190475 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943592727408 IErMin=13 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-08 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.937D-04 0.228D-02-0.189D-01 0.487D-02 0.950D-01 0.409D-01 + Coeff-Com: -0.585D+00-0.499D+00 0.188D+01 0.382D+00-0.233D+01-0.487D-01 + Coeff-Com: 0.207D+01 + Coeff: -0.937D-04 0.228D-02-0.189D-01 0.487D-02 0.950D-01 0.409D-01 + Coeff: -0.585D+00-0.499D+00 0.188D+01 0.382D+00-0.233D+01-0.487D-01 + Coeff: 0.207D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.16D-05 MaxDP=4.26D-03 DE=-2.19D-06 OVMax= 9.71D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943594140059 Delta-E= -0.000001412651 Rises=F Damp=F + DIIS: error= 9.17D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943594140059 IErMin=14 ErrMin= 9.17D-06 + ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.40D-09 BMatP= 3.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-03 0.496D-02-0.230D-01-0.592D-02 0.744D-01 0.112D+00 + Coeff-Com: -0.138D+00-0.935D+00 0.439D+00 0.126D+01-0.502D+00-0.932D+00 + Coeff-Com: 0.273D+00 0.137D+01 + Coeff: -0.523D-03 0.496D-02-0.230D-01-0.592D-02 0.744D-01 0.112D+00 + Coeff: -0.138D+00-0.935D+00 0.439D+00 0.126D+01-0.502D+00-0.932D+00 + Coeff: 0.273D+00 0.137D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.80D-05 MaxDP=2.30D-03 DE=-1.41D-06 OVMax= 5.25D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943594427928 Delta-E= -0.000000287868 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943594427928 IErMin=15 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 9.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D-05-0.253D-03 0.311D-02-0.983D-03-0.184D-01-0.410D-02 + Coeff-Com: 0.123D+00 0.896D-01-0.417D+00-0.510D-01 0.531D+00-0.343D-01 + Coeff-Com: -0.484D+00 0.880D-01 0.118D+01 + Coeff: -0.730D-05-0.253D-03 0.311D-02-0.983D-03-0.184D-01-0.410D-02 + Coeff: 0.123D+00 0.896D-01-0.417D+00-0.510D-01 0.531D+00-0.343D-01 + Coeff: -0.484D+00 0.880D-01 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.29D-06 MaxDP=5.94D-04 DE=-2.88D-07 OVMax= 1.36D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943594446828 Delta-E= -0.000000018900 Rises=F Damp=F + DIIS: error= 8.48D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943594446828 IErMin=16 ErrMin= 8.48D-07 + ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.930D-04-0.986D-03 0.524D-02 0.799D-03-0.198D-01-0.220D-01 + Coeff-Com: 0.646D-01 0.201D+00-0.223D+00-0.244D+00 0.269D+00 0.160D+00 + Coeff-Com: -0.212D+00-0.221D+00 0.430D+00 0.812D+00 + Coeff: 0.930D-04-0.986D-03 0.524D-02 0.799D-03-0.198D-01-0.220D-01 + Coeff: 0.646D-01 0.201D+00-0.223D+00-0.244D+00 0.269D+00 0.160D+00 + Coeff: -0.212D+00-0.221D+00 0.430D+00 0.812D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.13D-04 DE=-1.89D-08 OVMax= 2.60D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943594447746 Delta-E= -0.000000000918 Rises=F Damp=F + DIIS: error= 4.47D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943594447746 IErMin=17 ErrMin= 4.47D-07 + ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-11 BMatP= 3.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-04-0.542D-04-0.192D-04 0.233D-03 0.123D-02-0.157D-02 + Coeff-Com: -0.138D-01 0.642D-02 0.448D-01-0.124D-01-0.669D-01 0.243D-01 + Coeff-Com: 0.608D-01-0.398D-01-0.145D+00 0.475D-01 0.109D+01 + Coeff: 0.102D-04-0.542D-04-0.192D-04 0.233D-03 0.123D-02-0.157D-02 + Coeff: -0.138D-01 0.642D-02 0.448D-01-0.124D-01-0.669D-01 0.243D-01 + Coeff: 0.608D-01-0.398D-01-0.145D+00 0.475D-01 0.109D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.89D-07 MaxDP=2.29D-05 DE=-9.18D-10 OVMax= 5.22D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943594447838 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943594447838 IErMin=18 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 4.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-04 0.159D-03-0.892D-03-0.105D-03 0.360D-02 0.339D-02 + Coeff-Com: -0.135D-01-0.326D-01 0.450D-01 0.407D-01-0.580D-01-0.216D-01 + Coeff-Com: 0.449D-01 0.288D-01-0.966D-01-0.155D+00 0.187D+00 0.102D+01 + Coeff: -0.142D-04 0.159D-03-0.892D-03-0.105D-03 0.360D-02 0.339D-02 + Coeff: -0.135D-01-0.326D-01 0.450D-01 0.407D-01-0.580D-01-0.216D-01 + Coeff: 0.449D-01 0.288D-01-0.966D-01-0.155D+00 0.187D+00 0.102D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.53D-08 MaxDP=3.89D-06 DE=-9.23D-11 OVMax= 8.90D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943594447856 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 9.36D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943594447856 IErMin=19 ErrMin= 9.36D-08 + ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-12 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-05 0.313D-04-0.116D-03-0.682D-04 0.266D-03 0.748D-03 + Coeff-Com: 0.913D-03-0.578D-02-0.265D-02 0.868D-02 0.430D-02-0.731D-02 + Coeff-Com: -0.556D-02 0.111D-01 0.148D-01-0.383D-01-0.188D+00 0.166D+00 + Coeff-Com: 0.104D+01 + Coeff: -0.373D-05 0.313D-04-0.116D-03-0.682D-04 0.266D-03 0.748D-03 + Coeff: 0.913D-03-0.578D-02-0.265D-02 0.868D-02 0.430D-02-0.731D-02 + Coeff: -0.556D-02 0.111D-01 0.148D-01-0.383D-01-0.188D+00 0.166D+00 + Coeff: 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.61D-07 DE=-1.77D-11 OVMax= 2.37D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943594447854 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.33D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943594447856 IErMin=20 ErrMin= 3.33D-08 + ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-13 BMatP= 2.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-05-0.186D-04 0.116D-03 0.920D-06-0.487D-03-0.393D-03 + Coeff-Com: 0.211D-02 0.401D-02-0.712D-02-0.474D-02 0.903D-02 0.231D-02 + Coeff-Com: -0.740D-02-0.289D-02 0.178D-01 0.211D-01-0.519D-01-0.179D+00 + Coeff-Com: 0.107D+00 0.109D+01 + Coeff: 0.151D-05-0.186D-04 0.116D-03 0.920D-06-0.487D-03-0.393D-03 + Coeff: 0.211D-02 0.401D-02-0.712D-02-0.474D-02 0.903D-02 0.231D-02 + Coeff: -0.740D-02-0.289D-02 0.178D-01 0.211D-01-0.519D-01-0.179D+00 + Coeff: 0.107D+00 0.109D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.47D-09 MaxDP=3.61D-07 DE= 2.05D-12 OVMax= 9.06D-07 + + SCF Done: E(UwB97XD) = -668.943594448 A.U. after 20 cycles + NFock= 20 Conv=0.95D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650329072436D+02 PE=-2.333011137882D+03 EE= 6.189239758339D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 1260.3 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2715 LenP2D= 7924. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03645168D-01-7.76504028D-02 1.48053293D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000237083 -0.000066449 0.000250136 + 2 6 -0.000297029 -0.000402455 -0.000813935 + 3 6 -0.000318412 0.000654733 0.000793942 + 4 6 0.000285416 0.000096253 -0.000102181 + 5 6 -0.000467555 0.000272738 0.000421530 + 6 6 0.001085695 -0.000224867 -0.000452168 + 7 6 0.000019085 0.000210671 0.000145021 + 8 6 -0.000390319 -0.000398915 -0.000825801 + 9 1 0.000013701 -0.000008264 0.000004559 + 10 1 -0.000071551 -0.000022893 0.000046743 + 11 1 -0.000070240 0.000107843 0.000084708 + 12 1 -0.000226682 -0.000114495 0.000170181 + 13 1 0.000184243 -0.000195725 0.000178114 + 14 1 -0.000113037 0.000275952 0.000069672 + 15 1 0.000176146 -0.000172675 -0.000005203 + 16 1 -0.000046544 -0.000011453 0.000034681 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001085695 RMS 0.000343042 + Leave Link 716 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000742342 RMS 0.000200600 + Search for a local minimum. + Step number 75 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20060D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 75 74 + ITU= 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 + ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 + ITU= 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.93823. + Iteration 1 RMS(Cart)= 0.16863973 RMS(Int)= 0.02676524 + Iteration 2 RMS(Cart)= 0.10628216 RMS(Int)= 0.00401009 + Iteration 3 RMS(Cart)= 0.00432378 RMS(Int)= 0.00000323 + Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000247 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 + ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44574 -0.00035 -0.00751 0.00000 -0.00751 3.43823 + R2 9.38517 -0.00001 0.09513 0.00000 0.09513 9.48030 + R3 2.80902 0.00036 0.00476 0.00000 0.00476 2.81378 + R4 2.10220 -0.00002 0.00113 0.00000 0.00113 2.10333 + R5 2.08013 0.00010 0.00065 0.00000 0.00065 2.08077 + R6 2.79949 0.00020 -0.00034 0.00000 -0.00034 2.79915 + R7 2.80425 0.00050 0.00241 0.00000 0.00241 2.80665 + R8 2.78840 0.00027 0.00018 0.00000 0.00018 2.78858 + R9 2.08140 -0.00001 -0.00044 0.00000 -0.00044 2.08096 + R10 2.80727 0.00074 0.00188 0.00000 0.00188 2.80915 + R11 2.07769 0.00030 0.00110 0.00000 0.00110 2.07879 + R12 2.65042 0.00033 0.00164 0.00000 0.00165 2.65206 + R13 2.06685 0.00000 -0.00010 0.00000 -0.00010 2.06675 + R14 2.62593 0.00067 -0.00002 0.00000 -0.00002 2.62591 + R15 2.06705 0.00010 0.00040 0.00000 0.00040 2.06744 + R16 2.06730 -0.00001 -0.00029 0.00000 -0.00029 2.06701 + A1 1.75433 -0.00010 -0.02202 0.00000 -0.02202 1.73230 + A2 1.98930 0.00016 0.00373 0.00000 0.00373 1.99304 + A3 1.79843 -0.00009 0.00329 0.00000 0.00329 1.80173 + A4 1.90015 -0.00005 0.00069 0.00000 0.00069 1.90083 + A5 1.95344 0.00009 0.00006 0.00000 0.00006 1.95350 + A6 1.95652 -0.00015 -0.00409 0.00000 -0.00409 1.95244 + A7 1.85503 0.00003 -0.00359 0.00000 -0.00359 1.85143 + A8 2.13618 0.00038 -0.00448 0.00000 -0.00446 2.13171 + A9 2.10594 -0.00052 -0.00751 0.00000 -0.00750 2.09844 + A10 1.97368 0.00011 0.00069 0.00000 0.00070 1.97437 + A11 1.96157 0.00012 0.00385 0.00000 0.00385 1.96542 + A12 2.06417 -0.00012 0.00144 0.00000 0.00145 2.06561 + A13 2.06278 0.00007 0.00352 0.00000 0.00352 2.06630 + A14 1.96698 0.00011 0.00105 0.00000 0.00105 1.96803 + A15 2.07732 0.00007 -0.00003 0.00000 -0.00003 2.07729 + A16 2.07229 -0.00020 -0.00266 0.00000 -0.00266 2.06962 + A17 2.07239 -0.00022 -0.00348 0.00000 -0.00348 2.06891 + A18 2.11001 0.00000 0.00093 0.00000 0.00093 2.11094 + A19 2.09899 0.00022 0.00218 0.00000 0.00218 2.10117 + A20 2.13351 0.00020 0.00190 0.00000 0.00190 2.13540 + A21 2.07302 -0.00018 -0.00095 0.00000 -0.00095 2.07207 + A22 2.07328 -0.00001 -0.00064 0.00000 -0.00064 2.07264 + A23 2.08035 -0.00018 0.00186 0.00000 0.00185 2.08221 + A24 2.09252 0.00003 -0.00196 0.00000 -0.00196 2.09055 + A25 2.10953 0.00014 0.00032 0.00000 0.00032 2.10985 + D1 -0.75784 0.00010 0.30817 0.00000 0.30817 -0.44967 + D2 -2.87841 -0.00005 0.30385 0.00000 0.30385 -2.57457 + D3 1.44053 -0.00002 0.30609 0.00000 0.30609 1.74662 + D4 2.31925 0.00002 0.07226 0.00000 0.07227 2.39152 + D5 -1.23531 -0.00002 0.04088 0.00000 0.04087 -1.19444 + D6 -1.93167 0.00008 0.07906 0.00000 0.07906 -1.85261 + D7 0.79695 0.00004 0.04767 0.00000 0.04767 0.84462 + D8 0.15085 0.00008 0.07171 0.00000 0.07171 0.22256 + D9 2.87947 0.00004 0.04032 0.00000 0.04032 2.91979 + D10 1.88971 -0.00005 -0.01882 0.00000 -0.01882 1.87090 + D11 -1.89274 0.00008 -0.00464 0.00000 -0.00464 -1.89737 + D12 -0.86719 0.00013 0.01223 0.00000 0.01223 -0.85496 + D13 1.63354 0.00026 0.02641 0.00000 0.02641 1.65995 + D14 -2.29284 -0.00013 0.01668 0.00000 0.01668 -2.27616 + D15 0.89099 -0.00010 0.01058 0.00000 0.01058 0.90157 + D16 0.47150 -0.00009 -0.01302 0.00000 -0.01302 0.45848 + D17 -2.62786 -0.00006 -0.01912 0.00000 -0.01912 -2.64697 + D18 0.88852 -0.00010 -0.00104 0.00000 -0.00104 0.88748 + D19 -1.65781 0.00000 0.00247 0.00000 0.00247 -1.65533 + D20 -1.61277 -0.00016 -0.01440 0.00000 -0.01440 -1.62717 + D21 2.12409 -0.00006 -0.01089 0.00000 -0.01088 2.11320 + D22 -0.51752 0.00005 -0.00729 0.00000 -0.00729 -0.52481 + D23 2.56001 -0.00006 -0.01361 0.00000 -0.01361 2.54639 + D24 2.03069 0.00005 -0.00982 0.00000 -0.00982 2.02087 + D25 -1.17498 -0.00007 -0.01614 0.00000 -0.01614 -1.19112 + D26 0.11989 0.00007 0.00770 0.00000 0.00770 0.12759 + D27 -3.11105 0.00007 0.01177 0.00000 0.01178 -3.09927 + D28 -2.95804 0.00019 0.01403 0.00000 0.01403 -2.94402 + D29 0.09420 0.00019 0.01810 0.00000 0.01810 0.11230 + D30 -0.09664 -0.00005 0.00253 0.00000 0.00253 -0.09411 + D31 3.00229 -0.00008 0.00864 0.00000 0.00864 3.01093 + D32 3.13431 -0.00004 -0.00154 0.00000 -0.00154 3.13278 + D33 -0.04994 -0.00008 0.00458 0.00000 0.00458 -0.04536 + Item Value Threshold Converged? + Maximum Force 0.000742 0.000450 NO + RMS Force 0.000201 0.000300 YES + Maximum Displacement 1.242244 0.001800 NO + RMS Displacement 0.272412 0.001200 NO + Predicted change in Energy=-4.418571D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889745 -1.573084 -0.909127 + 2 6 0 -1.432299 -1.488692 0.176722 + 3 6 0 -0.617565 -0.253632 0.009624 + 4 6 0 -0.075024 0.495015 1.166888 + 5 6 0 1.383441 0.328194 1.317217 + 6 6 0 2.125686 0.594802 0.057141 + 7 6 0 1.488457 0.330843 -1.165082 + 8 6 0 0.147846 -0.026436 -1.242731 + 9 1 0 -3.646153 3.334091 -1.626988 + 10 1 0 -0.859765 -2.404059 -0.093740 + 11 1 0 -1.755910 -1.628493 1.219864 + 12 1 0 -0.518090 1.473096 1.411189 + 13 1 0 1.764503 -0.446856 1.998535 + 14 1 0 3.120499 1.048819 0.075684 + 15 1 0 2.045883 0.487840 -2.093286 + 16 1 0 -0.356255 -0.108477 -2.209986 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819434 0.000000 + 3 C 2.783497 1.488988 0.000000 + 4 C 4.063192 2.599561 1.481244 0.000000 + 5 C 5.179922 3.539802 2.460152 1.475652 0.000000 + 6 C 5.548689 4.124864 2.871851 2.466702 1.486539 + 7 C 4.781120 3.693503 2.481306 2.812386 2.484522 + 8 C 3.424963 2.578739 1.485216 2.475449 2.864576 + 9 H 5.016757 5.604798 4.972183 5.349679 6.557483 + 10 H 2.340127 1.113034 2.166490 3.257243 3.806308 + 11 H 2.412728 1.101097 2.156560 2.708777 3.700490 + 12 H 4.504201 3.336446 2.226179 1.101196 2.221587 + 13 H 5.602224 3.824130 3.109237 2.227693 1.100047 + 14 H 6.630782 5.213170 3.959024 3.421811 2.253458 + 15 H 5.478144 4.599713 3.473610 3.889348 3.477908 + 16 H 3.202480 2.959601 2.239648 3.441885 3.957068 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403412 0.000000 + 8 C 2.446928 1.389574 0.000000 + 9 H 6.607127 5.966329 5.082837 0.000000 + 10 H 4.234247 3.760533 2.826403 6.560578 0.000000 + 11 H 4.621878 4.478045 3.500750 6.025348 1.769219 + 12 H 3.097482 3.459501 3.120154 4.741161 4.172995 + 13 H 2.232602 3.269479 3.646387 7.530948 3.885234 + 14 H 1.093677 2.172223 3.425064 7.342285 5.271961 + 15 H 2.154564 1.094044 2.142537 6.381054 4.561146 + 16 H 3.434312 2.165130 1.093815 4.797353 3.162549 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344945 0.000000 + 13 H 3.794194 3.039970 0.000000 + 14 H 5.679482 3.899091 2.788032 0.000000 + 15 H 5.468954 4.452643 4.206641 2.484739 0.000000 + 16 H 4.004167 3.954804 4.724803 4.318732 2.477797 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6871031 0.9256745 0.8388234 + Leave Link 202 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4749365385 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071840861 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4677524523 Hartrees. + Leave Link 301 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.004113 0.001188 -0.006123 + Rot= 0.999999 0.001066 0.001042 0.000797 Ang= 0.19 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.058988 -0.034034 0.092110 + Rot= 0.999645 -0.013208 -0.017826 -0.014721 Ang= -3.05 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.18D-02 + Max alpha theta= 2.708 degrees. + Max beta theta= 3.141 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627200689 + DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627200689 IErMin= 1 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.80D-07 BMatP= 3.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 81.314 Goal= 0.100 Shift= 0.000 + Gap= 81.984 Goal= 0.100 Shift= 0.000 + RMSDP=2.91D-06 MaxDP=6.06D-05 OVMax= 8.11D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627336180 Delta-E= -0.000000135490 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627336180 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 3.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D+00 0.113D+01 + Coeff: -0.127D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.09D-07 MaxDP=1.82D-05 DE=-1.35D-07 OVMax= 2.77D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627344582 Delta-E= -0.000000008402 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627344582 IErMin= 3 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-09 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-01 0.289D+00 0.764D+00 + Coeff: -0.529D-01 0.289D+00 0.764D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.99D-07 MaxDP=5.87D-06 DE=-8.40D-09 OVMax= 1.20D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627345640 Delta-E= -0.000000001058 Rises=F Damp=F + DIIS: error= 7.47D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627345640 IErMin= 4 ErrMin= 7.47D-07 + ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-10 BMatP= 2.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-01-0.169D+00 0.150D+00 0.100D+01 + Coeff: 0.155D-01-0.169D+00 0.150D+00 0.100D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.90D-07 MaxDP=4.52D-06 DE=-1.06D-09 OVMax= 9.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627345978 Delta-E= -0.000000000338 Rises=F Damp=F + DIIS: error= 4.18D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627345978 IErMin= 5 ErrMin= 4.18D-07 + ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.36D-11 BMatP= 4.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D-02-0.495D-01-0.346D-01 0.137D+00 0.940D+00 + Coeff: 0.668D-02-0.495D-01-0.346D-01 0.137D+00 0.940D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.05D-08 MaxDP=2.52D-06 DE=-3.38D-10 OVMax= 4.91D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627346047 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 2.59D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627346047 IErMin= 6 ErrMin= 2.59D-07 + ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-11 BMatP= 5.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-02 0.305D-01-0.565D-01-0.251D+00 0.352D+00 0.926D+00 + Coeff: -0.198D-02 0.305D-01-0.565D-01-0.251D+00 0.352D+00 0.926D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.41D-08 MaxDP=2.33D-06 DE=-6.93D-11 OVMax= 5.09D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627346078 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627346078 IErMin= 7 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-12 BMatP= 2.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-02 0.127D-01-0.494D-03-0.560D-01-0.135D+00 0.963D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.141D-02 0.127D-01-0.494D-03-0.560D-01-0.135D+00 0.963D-01 + Coeff: 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-08 MaxDP=2.18D-06 DE=-3.12D-11 OVMax= 4.95D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627346098 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627346098 IErMin= 8 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-12 BMatP= 4.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.619D-04-0.370D-02 0.142D-01 0.449D-01-0.131D+00-0.212D+00 + Coeff-Com: 0.383D+00 0.904D+00 + Coeff: 0.619D-04-0.370D-02 0.142D-01 0.449D-01-0.131D+00-0.212D+00 + Coeff: 0.383D+00 0.904D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.97D-06 DE=-2.02D-11 OVMax= 4.44D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627346104 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627346104 IErMin= 9 ErrMin= 1.81D-07 + ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-12 BMatP= 2.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.573D-03-0.546D-02 0.147D-02 0.262D-01 0.379D-01-0.649D-01 + Coeff-Com: -0.350D+00 0.369D-01 0.132D+01 + Coeff: 0.573D-03-0.546D-02 0.147D-02 0.262D-01 0.379D-01-0.649D-01 + Coeff: -0.350D+00 0.369D-01 0.132D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-08 MaxDP=2.75D-06 DE=-5.91D-12 OVMax= 6.21D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627346112 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627346112 IErMin=10 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-12 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-03 0.295D-02-0.633D-02-0.246D-01 0.405D-01 0.101D+00 + Coeff-Com: -0.387D-01-0.399D+00-0.410D+00 0.173D+01 + Coeff: -0.171D-03 0.295D-02-0.633D-02-0.246D-01 0.405D-01 0.101D+00 + Coeff: -0.387D-01-0.399D+00-0.410D+00 0.173D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.53D-08 MaxDP=3.70D-06 DE=-7.50D-12 OVMax= 8.36D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627346128 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 1.62D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627346128 IErMin=11 ErrMin= 1.62D-07 + ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-12 BMatP= 1.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-03 0.526D-02-0.244D-02-0.261D-01-0.292D-01 0.714D-01 + Coeff-Com: 0.314D+00-0.751D-01-0.122D+01 0.210D+00 0.175D+01 + Coeff: -0.536D-03 0.526D-02-0.244D-02-0.261D-01-0.292D-01 0.714D-01 + Coeff: 0.314D+00-0.751D-01-0.122D+01 0.210D+00 0.175D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.77D-08 MaxDP=5.57D-06 DE=-1.59D-11 OVMax= 1.26D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627346150 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627346150 IErMin=12 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.399D-03-0.585D-02 0.962D-02 0.441D-01-0.530D-01-0.170D+00 + Coeff-Com: -0.495D-01 0.612D+00 0.101D+01-0.272D+01-0.497D+00 0.282D+01 + Coeff: 0.399D-03-0.585D-02 0.962D-02 0.441D-01-0.530D-01-0.170D+00 + Coeff: -0.495D-01 0.612D+00 0.101D+01-0.272D+01-0.497D+00 0.282D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.47D-07 MaxDP=1.22D-05 DE=-2.18D-11 OVMax= 2.76D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627346180 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627346180 IErMin=13 ErrMin= 1.14D-07 + ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-13 BMatP= 1.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-03-0.323D-02-0.124D-02 0.114D-01 0.523D-01-0.138D-01 + Coeff-Com: -0.325D+00-0.157D+00 0.106D+01 0.519D+00-0.175D+01-0.685D+00 + Coeff-Com: 0.228D+01 + Coeff: 0.393D-03-0.323D-02-0.124D-02 0.114D-01 0.523D-01-0.138D-01 + Coeff: -0.325D+00-0.157D+00 0.106D+01 0.519D+00-0.175D+01-0.685D+00 + Coeff: 0.228D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.79D-07 MaxDP=1.49D-05 DE=-3.02D-11 OVMax= 3.36D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627346203 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 7.24D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627346203 IErMin=14 ErrMin= 7.24D-08 + ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-13 BMatP= 7.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-03 0.556D-02-0.102D-01-0.429D-01 0.624D-01 0.169D+00 + Coeff-Com: -0.316D-02-0.645D+00-0.782D+00 0.267D+01 0.212D+00-0.269D+01 + Coeff-Com: 0.235D+00 0.182D+01 + Coeff: -0.370D-03 0.556D-02-0.102D-01-0.429D-01 0.624D-01 0.169D+00 + Coeff: -0.316D-02-0.645D+00-0.782D+00 0.267D+01 0.212D+00-0.269D+01 + Coeff: 0.235D+00 0.182D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-07 MaxDP=1.47D-05 DE=-2.30D-11 OVMax= 3.32D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627346222 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627346222 IErMin=15 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.97D-14 BMatP= 3.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03 0.252D-02-0.132D-02-0.127D-01-0.139D-01 0.359D-01 + Coeff-Com: 0.142D+00-0.318D-01-0.594D+00 0.141D+00 0.821D+00-0.388D-02 + Coeff-Com: -0.105D+01 0.217D+00 0.135D+01 + Coeff: -0.253D-03 0.252D-02-0.132D-02-0.127D-01-0.139D-01 0.359D-01 + Coeff: 0.142D+00-0.318D-01-0.594D+00 0.141D+00 0.821D+00-0.388D-02 + Coeff: -0.105D+01 0.217D+00 0.135D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.49D-08 MaxDP=7.01D-06 DE=-1.93D-11 OVMax= 1.59D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627346228 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 7.86D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627346228 IErMin=16 ErrMin= 7.86D-09 + ErrMax= 7.86D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-14 BMatP= 9.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.79D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.540D-03 0.203D-02 0.672D-02-0.187D-01-0.276D-01 0.294D-01 + Coeff-Com: 0.151D+00 0.586D-01-0.604D+00 0.817D-01 0.662D+00-0.233D+00 + Coeff-Com: -0.415D+00 0.216D+00 0.109D+01 + Coeff: -0.540D-03 0.203D-02 0.672D-02-0.187D-01-0.276D-01 0.294D-01 + Coeff: 0.151D+00 0.586D-01-0.604D+00 0.817D-01 0.662D+00-0.233D+00 + Coeff: -0.415D+00 0.216D+00 0.109D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.01D-06 DE=-5.68D-12 OVMax= 4.54D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627346222 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 2.34D-09 at cycle 17 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -668.943627346228 IErMin=16 ErrMin= 2.34D-09 + ErrMax= 2.34D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-15 BMatP= 1.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.21D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.718D-04 0.531D-03-0.128D-02-0.767D-03-0.709D-02 0.154D-01 + Coeff-Com: 0.341D-01-0.578D-01-0.651D-01 0.803D-01 0.810D-01-0.910D-01 + Coeff-Com: -0.136D+00 0.237D+00 0.911D+00 + Coeff: 0.718D-04 0.531D-03-0.128D-02-0.767D-03-0.709D-02 0.154D-01 + Coeff: 0.341D-01-0.578D-01-0.651D-01 0.803D-01 0.810D-01-0.910D-01 + Coeff: -0.136D+00 0.237D+00 0.911D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-09 MaxDP=2.83D-07 DE= 5.46D-12 OVMax= 6.45D-07 + + SCF Done: E(UwB97XD) = -668.943627346 A.U. after 17 cycles + NFock= 17 Conv=0.35D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650255385350D+02 PE=-2.333718446368D+03 EE= 6.192815280348D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 1081.2 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 114.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04353912D-01-4.89618204D-02 1.12647451D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000013461 -0.000003610 0.000013703 + 2 6 -0.000022908 -0.000020651 -0.000048208 + 3 6 -0.000026894 0.000031435 0.000038139 + 4 6 0.000033689 0.000019985 0.000008947 + 5 6 -0.000039441 0.000007423 0.000020753 + 6 6 0.000052579 -0.000005489 -0.000032139 + 7 6 0.000008491 0.000015061 0.000017449 + 8 6 -0.000016020 -0.000027509 -0.000054506 + 9 1 0.000006606 -0.000004811 0.000004793 + 10 1 -0.000002978 -0.000005836 -0.000000260 + 11 1 -0.000003540 0.000005829 0.000004758 + 12 1 -0.000015670 -0.000005095 0.000010191 + 13 1 0.000011859 -0.000010736 0.000008962 + 14 1 -0.000006032 0.000013129 0.000006694 + 15 1 0.000011233 -0.000010578 -0.000001503 + 16 1 -0.000004436 0.000001452 0.000002227 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000054506 RMS 0.000020579 + Leave Link 716 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062322 RMS 0.000014626 + Search for a local minimum. + Step number 76 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14626D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 76 + ITU= 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 + ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 + ITU= 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 + Eigenvalues --- -0.62033 -0.00029 0.00000 0.00000 0.00045 + Eigenvalues --- 0.00113 0.00550 0.00895 0.01081 0.01350 + Eigenvalues --- 0.01744 0.02144 0.02535 0.03248 0.04231 + Eigenvalues --- 0.04409 0.08228 0.08580 0.10100 0.10369 + Eigenvalues --- 0.10682 0.11106 0.11443 0.12032 0.14435 + Eigenvalues --- 0.14877 0.16373 0.18725 0.21051 0.27759 + Eigenvalues --- 0.28676 0.33143 0.33702 0.34655 0.35533 + Eigenvalues --- 0.38049 0.38269 0.38330 0.38587 0.38814 + Eigenvalues --- 0.39932 0.47295 + Eigenvalue 1 is -6.20D-01 should be greater than 0.000000 Eigenvector: + R7 R1 R14 A8 R12 + 1 0.45902 -0.36453 0.30608 0.25098 -0.24197 + R6 R10 A9 A16 D5 + 1 -0.22806 0.22352 -0.22213 -0.18901 -0.14731 + Eigenvalue 2 is -2.91D-04 should be greater than 0.000000 Eigenvector: + D1 D3 D2 R2 A1 + 1 0.50643 0.49841 0.49453 0.26381 0.16044 + D15 D25 D5 D29 D17 + 1 0.12191 0.11615 -0.10365 -0.10169 0.10064 + Eigenvalue 3 is 1.41D-11 Eigenvector: + A1 R2 D6 D2 D8 + 1 0.63795 0.55037 0.20328 -0.18986 0.18210 + D3 D1 D4 D15 D14 + 1 -0.17897 -0.16686 0.16529 0.14445 0.13354 + Eigenvalue 4 is 1.90D-07 Eigenvector: + R2 A1 D3 D1 D2 + 1 0.74998 -0.62939 -0.08130 -0.08045 -0.08001 + D6 D4 D8 D7 D5 + 1 -0.07269 -0.07026 -0.06683 -0.04397 -0.04154 + Use linear search instead of GDIIS. + RFO step: Lambda=-6.20329689D-01 EMin=-6.20329676D-01 + I= 1 Eig= -6.20D-01 Dot1= 5.32D-05 + I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F + I= 2 Eig= -2.91D-04 Dot1= -6.86D-06 + I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 6.01D-05. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.51D-05. + Quartic linear search produced a step of -0.01577. + Maximum step size ( 0.383) exceeded in Quadratic search. + -- Step size not scaled. + Iteration 1 RMS(Cart)= 0.19576075 RMS(Int)= 0.01402568 + Iteration 2 RMS(Cart)= 0.01700081 RMS(Int)= 0.00079861 + Iteration 3 RMS(Cart)= 0.00013025 RMS(Int)= 0.00079547 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00079547 + ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43823 -0.00003 0.00012 -0.19571 -0.19559 3.24264 + R2 9.48030 -0.00001 -0.00150 -0.08259 -0.08409 9.39621 + R3 2.81378 0.00003 -0.00008 0.05294 0.05287 2.86665 + R4 2.10333 0.00000 -0.00002 -0.06365 -0.06366 2.03967 + R5 2.08077 0.00001 -0.00001 0.00688 0.00687 2.08764 + R6 2.79915 0.00003 0.00001 -0.12375 -0.12432 2.67482 + R7 2.80665 0.00004 -0.00004 0.24629 0.24645 3.05310 + R8 2.78858 0.00000 0.00000 0.00563 0.00569 2.79427 + R9 2.08096 0.00000 0.00001 -0.03210 -0.03209 2.04887 + R10 2.80915 0.00004 -0.00003 0.12312 0.12288 2.93203 + R11 2.07879 0.00002 -0.00002 0.02406 0.02404 2.10283 + R12 2.65206 0.00001 -0.00003 -0.12469 -0.12449 2.52757 + R13 2.06675 0.00000 0.00000 -0.00812 -0.00812 2.05863 + R14 2.62591 0.00004 0.00000 0.16004 0.16034 2.78625 + R15 2.06744 0.00001 -0.00001 0.01578 0.01577 2.08321 + R16 2.06701 0.00000 0.00000 0.00888 0.00888 2.07589 + A1 1.73230 -0.00006 0.00035 -0.05006 -0.04972 1.68259 + A2 1.99304 -0.00001 -0.00006 -0.00720 -0.00838 1.98466 + A3 1.80173 0.00000 -0.00005 0.03723 0.03639 1.83812 + A4 1.90083 0.00000 -0.00001 -0.03025 -0.03111 1.86972 + A5 1.95350 0.00001 0.00000 0.04740 0.04696 2.00046 + A6 1.95244 0.00000 0.00006 -0.02844 -0.02893 1.92350 + A7 1.85143 0.00000 0.00006 -0.01542 -0.01476 1.83668 + A8 2.13171 0.00003 0.00007 0.13677 0.13664 2.26835 + A9 2.09844 -0.00003 0.00012 -0.12267 -0.12087 1.97757 + A10 1.97437 0.00000 -0.00001 -0.01789 -0.01807 1.95631 + A11 1.96542 0.00000 -0.00006 0.03405 0.03240 1.99783 + A12 2.06561 -0.00001 -0.00002 0.02455 0.02441 2.09002 + A13 2.06630 0.00001 -0.00006 -0.03461 -0.03402 2.03228 + A14 1.96803 0.00001 -0.00002 0.07626 0.07619 2.04422 + A15 2.07729 0.00000 0.00000 -0.00367 -0.00322 2.07407 + A16 2.06962 -0.00001 0.00004 -0.10339 -0.10386 1.96576 + A17 2.06891 -0.00001 0.00005 -0.05160 -0.05237 2.01654 + A18 2.11094 0.00000 -0.00001 0.04348 0.04329 2.15422 + A19 2.10117 0.00001 -0.00003 0.00522 0.00519 2.10636 + A20 2.13540 0.00001 -0.00003 0.05031 0.05028 2.18568 + A21 2.07207 -0.00001 0.00002 -0.00686 -0.00691 2.06516 + A22 2.07264 0.00000 0.00001 -0.04454 -0.04455 2.02809 + A23 2.08221 -0.00001 -0.00003 -0.05096 -0.05105 2.03116 + A24 2.09055 0.00000 0.00003 0.01134 0.01107 2.10163 + A25 2.10985 0.00001 -0.00001 0.04084 0.04055 2.15040 + D1 -0.44967 0.00000 -0.00486 -0.08729 -0.09229 -0.54196 + D2 -2.57457 -0.00001 -0.00479 -0.16662 -0.17176 -2.74633 + D3 1.74662 -0.00001 -0.00483 -0.15466 -0.15900 1.58762 + D4 2.39152 -0.00001 -0.00114 -0.03538 -0.03553 2.35599 + D5 -1.19444 -0.00001 -0.00064 -0.05124 -0.05289 -1.24733 + D6 -1.85261 0.00000 -0.00125 0.04125 0.04144 -1.81117 + D7 0.84462 0.00000 -0.00075 0.02539 0.02407 0.86869 + D8 0.22256 0.00000 -0.00113 0.03448 0.03391 0.25647 + D9 2.91979 0.00000 -0.00064 0.01862 0.01655 2.93634 + D10 1.87090 0.00000 0.00030 -0.00034 -0.00117 1.86973 + D11 -1.89737 0.00000 0.00007 0.02240 0.02231 -1.87506 + D12 -0.85496 0.00001 -0.00019 0.04255 0.04042 -0.81454 + D13 1.65995 0.00002 -0.00042 0.06529 0.06390 1.72386 + D14 -2.27616 -0.00001 -0.00026 -0.01551 -0.01857 -2.29473 + D15 0.90157 -0.00001 -0.00017 -0.05455 -0.05663 0.84494 + D16 0.45848 -0.00001 0.00021 0.01046 0.01101 0.46949 + D17 -2.64697 0.00000 0.00030 -0.02858 -0.02705 -2.67402 + D18 0.88748 -0.00001 0.00002 -0.02271 -0.02483 0.86264 + D19 -1.65533 0.00000 -0.00004 0.06084 0.05958 -1.59575 + D20 -1.62717 -0.00001 0.00023 -0.06861 -0.06935 -1.69653 + D21 2.11320 0.00000 0.00017 0.01493 0.01506 2.12827 + D22 -0.52481 0.00000 0.00011 0.04004 0.03993 -0.48488 + D23 2.54639 -0.00001 0.00021 -0.00702 -0.00724 2.53916 + D24 2.02087 0.00000 0.00015 -0.00618 -0.00657 2.01430 + D25 -1.19112 0.00000 0.00025 -0.05324 -0.05374 -1.24485 + D26 0.12759 0.00000 -0.00012 0.00995 0.01029 0.13789 + D27 -3.09927 0.00000 -0.00019 -0.00751 -0.00743 -3.10670 + D28 -2.94402 0.00001 -0.00022 0.05512 0.05438 -2.88963 + D29 0.11230 0.00001 -0.00029 0.03767 0.03666 0.14897 + D30 -0.09411 0.00000 -0.00004 -0.03935 -0.03950 -0.13361 + D31 3.01093 -0.00001 -0.00014 -0.00052 -0.00097 3.00996 + D32 3.13278 0.00000 0.00002 -0.02366 -0.02376 3.10902 + D33 -0.04536 -0.00001 -0.00007 0.01517 0.01476 -0.03060 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000015 0.000300 YES + Maximum Displacement 1.150046 0.001800 NO + RMS Displacement 0.198698 0.001200 NO + Predicted change in Energy=-8.937308D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.804511 -1.560658 -0.984175 + 2 6 0 -1.487451 -1.513377 0.114703 + 3 6 0 -0.671473 -0.237089 0.034405 + 4 6 0 -0.173396 0.590245 1.069272 + 5 6 0 1.287606 0.497901 1.277566 + 6 6 0 2.190648 0.626749 0.022472 + 7 6 0 1.634734 0.238016 -1.130283 + 8 6 0 0.218550 -0.130927 -1.309788 + 9 1 0 -3.674369 3.334804 -1.018409 + 10 1 0 -0.927871 -2.417279 -0.071890 + 11 1 0 -1.906082 -1.635452 1.129729 + 12 1 0 -0.626383 1.558794 1.248825 + 13 1 0 1.679311 -0.239650 2.012984 + 14 1 0 3.170695 1.102264 0.034549 + 15 1 0 2.247019 0.278499 -2.046106 + 16 1 0 -0.231519 -0.329870 -2.291926 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.715929 0.000000 + 3 C 2.709093 1.516963 0.000000 + 4 C 3.970616 2.657663 1.415456 0.000000 + 5 C 5.108674 3.619175 2.433855 1.478661 0.000000 + 6 C 5.545241 4.256413 2.989665 2.585696 1.551563 + 7 C 4.792021 3.790172 2.626940 2.869049 2.446585 + 8 C 3.359919 2.617400 1.615632 2.516672 2.869269 + 9 H 4.972260 5.437961 4.783746 4.914044 6.159604 + 10 H 2.255624 1.079345 2.197786 3.304041 3.902261 + 11 H 2.298120 1.104732 2.163194 2.821273 3.843526 + 12 H 4.411519 3.386134 2.168420 1.084215 2.188533 + 13 H 5.552718 3.905667 3.072616 2.238714 1.112768 + 14 H 6.620576 5.342876 4.068921 3.537762 2.335888 + 15 H 5.479794 4.671850 3.621043 3.957420 3.466325 + 16 H 3.137728 2.961404 2.369385 3.485347 3.966639 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.337535 0.000000 + 8 C 2.497631 1.474421 0.000000 + 9 H 6.543349 6.147291 5.220250 0.000000 + 10 H 4.358919 3.838975 2.841493 6.444037 0.000000 + 11 H 4.809029 4.599447 3.567758 5.696032 1.735522 + 12 H 3.210656 3.537975 3.180498 4.193421 4.200516 + 13 H 2.230303 3.179667 3.631316 7.115332 3.985746 + 14 H 1.089382 2.112566 3.470325 7.276528 5.403402 + 15 H 2.098445 1.102390 2.196470 6.742403 4.609195 + 16 H 3.484028 2.270421 1.098516 5.186992 3.125819 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.443111 0.000000 + 13 H 3.947587 3.022344 0.000000 + 14 H 5.870960 4.012567 2.817652 0.000000 + 15 H 5.567529 4.555455 4.131221 2.420928 0.000000 + 16 H 4.026962 4.032355 4.710803 4.363319 2.563921 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6661256 0.9293834 0.8407677 + Leave Link 202 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.0880086256 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071051139 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.0809035118 Hartrees. + Leave Link 301 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2725 LenP2D= 7930. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:06:07 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.021890 0.030892 -0.064520 + Rot= 0.999779 0.015327 0.014362 -0.000117 Ang= 2.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0267 S= 3.0038 + Leave Link 401 at Sun Aug 11 02:06:07 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.887936614629 + DIIS: error= 5.79D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.887936614629 IErMin= 1 ErrMin= 5.79D-03 + ErrMax= 5.79D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-02 BMatP= 5.57D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.707 Goal= 0.100 Shift= 0.000 + T= 509. Gap= 0.324 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.735 Goal= 0.100 Shift= 0.000 + T= 509. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.37D-03 MaxDP=1.85D-02 OVMax= 5.95D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.912526355914 Delta-E= -0.024589741286 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.912526355914 IErMin= 2 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-03 BMatP= 5.57D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-01 0.965D+00 + Coeff: 0.350D-01 0.965D+00 + Gap= 0.329 Goal= 0.100 Shift= 0.000 + T= 410. Gap= 0.330 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + T= 410. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.235 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=5.57D-04 MaxDP=2.32D-02 DE=-2.46D-02 OVMax= 3.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.915308972382 Delta-E= -0.002782616468 Rises=F Damp=F + DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.915308972382 IErMin= 3 ErrMin= 1.94D-03 + ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-03 BMatP= 6.48D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.890D-01 0.419D+00 0.670D+00 + Coeff: -0.890D-01 0.419D+00 0.670D+00 + Gap= 0.330 Goal= 0.100 Shift= 0.000 + T= 228. Gap= 0.330 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + T= 228. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.235 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.71D-04 MaxDP=8.20D-03 DE=-2.78D-03 OVMax= 2.83D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -668.916765472931 Delta-E= -0.001456500549 Rises=F Damp=F + DIIS: error= 8.37D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.916765472931 IErMin= 4 ErrMin= 8.37D-04 + ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-04 BMatP= 3.39D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.849D-02-0.768D-01 0.842D-01 0.100D+01 + Coeff: -0.849D-02-0.768D-01 0.842D-01 0.100D+01 + Gap= 0.332 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.96D-04 MaxDP=7.94D-03 DE=-1.46D-03 OVMax= 1.72D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -668.917241028509 Delta-E= -0.000475555578 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.917241028509 IErMin= 5 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-04 BMatP= 3.41D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-01-0.138D+00-0.147D+00 0.272D+00 0.991D+00 + Coeff: 0.222D-01-0.138D+00-0.147D+00 0.272D+00 0.991D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.43D-04 MaxDP=4.79D-03 DE=-4.76D-04 OVMax= 1.75D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -668.917493495564 Delta-E= -0.000252467055 Rises=F Damp=F + DIIS: error= 3.62D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.917493495564 IErMin= 6 ErrMin= 3.62D-04 + ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-05 BMatP= 1.31D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-02 0.130D-01-0.472D-01-0.374D+00 0.122D+00 0.128D+01 + Coeff: 0.661D-02 0.130D-01-0.472D-01-0.374D+00 0.122D+00 0.128D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.39D-04 MaxDP=5.11D-03 DE=-2.52D-04 OVMax= 1.47D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -668.917622429172 Delta-E= -0.000128933608 Rises=F Damp=F + DIIS: error= 2.25D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.917622429172 IErMin= 7 ErrMin= 2.25D-04 + ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-05 BMatP= 4.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.382D-02 0.376D-01 0.275D-01-0.150D+00-0.195D+00 0.270D+00 + Coeff-Com: 0.101D+01 + Coeff: -0.382D-02 0.376D-01 0.275D-01-0.150D+00-0.195D+00 0.270D+00 + Coeff: 0.101D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=6.39D-05 MaxDP=2.75D-03 DE=-1.29D-04 OVMax= 6.58D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.917655590771 Delta-E= -0.000033161599 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.917655590771 IErMin= 8 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-06 BMatP= 1.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-02-0.442D-03 0.158D-01 0.877D-01-0.426D-01-0.335D+00 + Coeff-Com: 0.122D+00 0.116D+01 + Coeff: -0.202D-02-0.442D-03 0.158D-01 0.877D-01-0.426D-01-0.335D+00 + Coeff: 0.122D+00 0.116D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.57D-05 MaxDP=2.90D-03 DE=-3.32D-05 OVMax= 6.69D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.917674408327 Delta-E= -0.000018817557 Rises=F Damp=F + DIIS: error= 1.99D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.917674408327 IErMin= 9 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-06 BMatP= 4.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-02-0.116D-01-0.963D-02 0.373D-01 0.595D-01-0.619D-01 + Coeff-Com: -0.297D+00-0.401D-01 0.132D+01 + Coeff: 0.134D-02-0.116D-01-0.963D-02 0.373D-01 0.595D-01-0.619D-01 + Coeff: -0.297D+00-0.401D-01 0.132D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.27D-05 MaxDP=3.27D-03 DE=-1.88D-05 OVMax= 7.42D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.917690392734 Delta-E= -0.000015984407 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.917690392734 IErMin=10 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-06 BMatP= 2.86D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-03 0.170D-02-0.478D-02-0.391D-01 0.557D-02 0.138D+00 + Coeff-Com: 0.332D-02-0.427D+00-0.215D+00 0.154D+01 + Coeff: 0.578D-03 0.170D-02-0.478D-02-0.391D-01 0.557D-02 0.138D+00 + Coeff: 0.332D-02-0.427D+00-0.215D+00 0.154D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.79D-05 MaxDP=3.86D-03 DE=-1.60D-05 OVMax= 8.81D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.917707137052 Delta-E= -0.000016744318 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.917707137052 IErMin=11 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-06 BMatP= 2.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-02 0.760D-02 0.828D-02-0.127D-01-0.453D-01 0.499D-02 + Coeff-Com: 0.212D+00 0.161D+00-0.918D+00-0.339D+00 0.192D+01 + Coeff: -0.113D-02 0.760D-02 0.828D-02-0.127D-01-0.453D-01 0.499D-02 + Coeff: 0.212D+00 0.161D+00-0.918D+00-0.339D+00 0.192D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=6.99D-05 MaxDP=5.72D-03 DE=-1.67D-05 OVMax= 1.30D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.917729581737 Delta-E= -0.000022444685 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.917729581737 IErMin=12 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-06 BMatP= 1.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-03-0.383D-02 0.487D-02 0.590D-01-0.232D-02-0.195D+00 + Coeff-Com: -0.450D-01 0.584D+00 0.395D+00-0.191D+01-0.425D+00 0.254D+01 + Coeff: -0.547D-03-0.383D-02 0.487D-02 0.590D-01-0.232D-02-0.195D+00 + Coeff: -0.450D-01 0.584D+00 0.395D+00-0.191D+01-0.425D+00 0.254D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.37D-04 MaxDP=1.12D-02 DE=-2.24D-05 OVMax= 2.56D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.917766896185 Delta-E= -0.000037314448 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.917766896185 IErMin=13 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 1.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.144D-01-0.103D-01 0.503D-01 0.715D-01-0.110D+00 + Coeff-Com: -0.358D+00 0.106D-01 0.157D+01-0.184D+00-0.311D+01 0.907D+00 + Coeff-Com: 0.218D+01 + Coeff: 0.154D-02-0.144D-01-0.103D-01 0.503D-01 0.715D-01-0.110D+00 + Coeff: -0.358D+00 0.106D-01 0.157D+01-0.184D+00-0.311D+01 0.907D+00 + Coeff: 0.218D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.40D-04 MaxDP=1.92D-02 DE=-3.73D-05 OVMax= 4.47D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -668.917809862826 Delta-E= -0.000042966641 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.917809862826 IErMin=14 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-07 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.711D-03-0.434D-02-0.478D-02 0.181D-02 0.259D-01 0.132D-01 + Coeff-Com: -0.106D+00-0.190D+00 0.492D+00 0.508D+00-0.100D+01-0.461D+00 + Coeff-Com: 0.806D+00 0.920D+00 + Coeff: 0.711D-03-0.434D-02-0.478D-02 0.181D-02 0.259D-01 0.132D-01 + Coeff: -0.106D+00-0.190D+00 0.492D+00 0.508D+00-0.100D+01-0.461D+00 + Coeff: 0.806D+00 0.920D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.98D-05 MaxDP=5.56D-03 DE=-4.30D-05 OVMax= 1.30D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -668.917817160444 Delta-E= -0.000007297618 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.917817160444 IErMin=15 ErrMin= 4.13D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-07 BMatP= 5.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D-03 0.310D-02 0.339D-02-0.381D-02-0.179D-01-0.922D-03 + Coeff-Com: 0.893D-01 0.697D-01-0.345D+00-0.238D+00 0.679D+00 0.808D-01 + Coeff-Com: -0.651D+00-0.810D+00 0.214D+01 + Coeff: -0.475D-03 0.310D-02 0.339D-02-0.381D-02-0.179D-01-0.922D-03 + Coeff: 0.893D-01 0.697D-01-0.345D+00-0.238D+00 0.679D+00 0.808D-01 + Coeff: -0.651D+00-0.810D+00 0.214D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.22D-04 MaxDP=9.58D-03 DE=-7.30D-06 OVMax= 2.27D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -668.917823849380 Delta-E= -0.000006688936 Rises=F Damp=F + DIIS: error= 1.33D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.917823849380 IErMin=16 ErrMin= 1.33D-05 + ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.08D-08 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-03-0.395D-03 0.820D-03 0.107D-01-0.178D-02-0.335D-01 + Coeff-Com: -0.401D-02 0.111D+00 0.272D-01-0.368D+00-0.224D-01 0.453D+00 + Coeff-Com: -0.119D+00-0.861D+00 0.865D+00 0.943D+00 + Coeff: -0.115D-03-0.395D-03 0.820D-03 0.107D-01-0.178D-02-0.335D-01 + Coeff: -0.401D-02 0.111D+00 0.272D-01-0.368D+00-0.224D-01 0.453D+00 + Coeff: -0.119D+00-0.861D+00 0.865D+00 0.943D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=3.87D-05 MaxDP=3.02D-03 DE=-6.69D-06 OVMax= 7.24D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.917824412958 Delta-E= -0.000000563578 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.917824412958 IErMin=17 ErrMin= 7.59D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-09 BMatP= 7.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-04-0.134D-02-0.627D-03 0.742D-02 0.484D-02-0.200D-01 + Coeff-Com: -0.298D-01 0.385D-01 0.142D+00-0.136D+00-0.256D+00 0.233D+00 + Coeff-Com: 0.172D+00-0.186D+00-0.166D+00 0.184D+00 0.101D+01 + Coeff: 0.905D-04-0.134D-02-0.627D-03 0.742D-02 0.484D-02-0.200D-01 + Coeff: -0.298D-01 0.385D-01 0.142D+00-0.136D+00-0.256D+00 0.233D+00 + Coeff: 0.172D+00-0.186D+00-0.166D+00 0.184D+00 0.101D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=5.87D-06 MaxDP=4.67D-04 DE=-5.64D-07 OVMax= 1.09D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -668.917824434593 Delta-E= -0.000000021635 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.917824434593 IErMin=18 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-10 BMatP= 9.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-04-0.202D-03-0.269D-03-0.855D-07 0.137D-02 0.549D-03 + Coeff-Com: -0.544D-02-0.749D-02 0.211D-01 0.263D-01-0.505D-01-0.201D-01 + Coeff-Com: 0.417D-01 0.485D-01-0.661D-01-0.508D-01 0.538D-01 0.101D+01 + Coeff: 0.339D-04-0.202D-03-0.269D-03-0.855D-07 0.137D-02 0.549D-03 + Coeff: -0.544D-02-0.749D-02 0.211D-01 0.263D-01-0.505D-01-0.201D-01 + Coeff: 0.417D-01 0.485D-01-0.661D-01-0.508D-01 0.538D-01 0.101D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.68D-04 DE=-2.16D-08 OVMax= 4.16D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -668.917824436423 Delta-E= -0.000000001830 Rises=F Damp=F + DIIS: error= 7.50D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.917824436423 IErMin=19 ErrMin= 7.50D-07 + ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-10 BMatP= 3.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.818D-05 0.120D-03 0.598D-04-0.683D-03-0.368D-03 0.179D-02 + Coeff-Com: 0.262D-02-0.369D-02-0.122D-01 0.129D-01 0.219D-01-0.199D-01 + Coeff-Com: -0.138D-01 0.250D-01 0.527D-03-0.342D-01-0.132D+00 0.965D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.818D-05 0.120D-03 0.598D-04-0.683D-03-0.368D-03 0.179D-02 + Coeff: 0.262D-02-0.369D-02-0.122D-01 0.129D-01 0.219D-01-0.199D-01 + Coeff: -0.138D-01 0.250D-01 0.527D-03-0.342D-01-0.132D+00 0.965D-01 + Coeff: 0.106D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.83D-07 MaxDP=1.89D-05 DE=-1.83D-09 OVMax= 4.81D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -668.917824436568 Delta-E= -0.000000000145 Rises=F Damp=F + DIIS: error= 2.44D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436568 IErMin=20 ErrMin= 2.44D-07 + ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-11 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.717D-05 0.697D-04 0.513D-04-0.245D-03-0.299D-03 0.576D-03 + Coeff-Com: 0.160D-02-0.168D-03-0.758D-02 0.122D-02 0.144D-01-0.475D-02 + Coeff-Com: -0.117D-01-0.964D-03 0.184D-01 0.845D-03-0.592D-01-0.109D+00 + Coeff-Com: 0.391D+00 0.766D+00 + Coeff: -0.717D-05 0.697D-04 0.513D-04-0.245D-03-0.299D-03 0.576D-03 + Coeff: 0.160D-02-0.168D-03-0.758D-02 0.122D-02 0.144D-01-0.475D-02 + Coeff: -0.117D-01-0.964D-03 0.184D-01 0.845D-03-0.592D-01-0.109D+00 + Coeff: 0.391D+00 0.766D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=6.68D-08 MaxDP=2.63D-06 DE=-1.45D-10 OVMax= 9.92D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -668.917824436579 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436579 IErMin=20 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-12 BMatP= 2.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-04-0.115D-05 0.973D-04 0.167D-04-0.281D-03-0.252D-03 + Coeff-Com: 0.819D-03 0.122D-02-0.260D-02-0.192D-02 0.355D-02 0.112D-02 + Coeff-Com: -0.428D-02-0.176D-04 0.584D-02 0.216D-01-0.414D-01-0.153D+00 + Coeff-Com: 0.392D-01 0.113D+01 + Coeff: -0.112D-04-0.115D-05 0.973D-04 0.167D-04-0.281D-03-0.252D-03 + Coeff: 0.819D-03 0.122D-02-0.260D-02-0.192D-02 0.355D-02 0.112D-02 + Coeff: -0.428D-02-0.176D-04 0.584D-02 0.216D-01-0.414D-01-0.153D+00 + Coeff: 0.392D-01 0.113D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=3.51D-08 MaxDP=2.23D-06 DE=-1.11D-11 OVMax= 5.68D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -668.917824436582 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.71D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436582 IErMin=20 ErrMin= 4.71D-08 + ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-13 BMatP= 2.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D-06-0.681D-05 0.356D-05 0.870D-05-0.264D-04-0.773D-04 + Coeff-Com: 0.201D-03 0.253D-03-0.448D-03-0.226D-03 0.692D-03 0.884D-03 + Coeff-Com: -0.214D-02-0.113D-02 0.424D-02 0.155D-01-0.261D-01-0.133D+00 + Coeff-Com: -0.667D-01 0.121D+01 + Coeff: -0.217D-06-0.681D-05 0.356D-05 0.870D-05-0.264D-04-0.773D-04 + Coeff: 0.201D-03 0.253D-03-0.448D-03-0.226D-03 0.692D-03 0.884D-03 + Coeff: -0.214D-02-0.113D-02 0.424D-02 0.155D-01-0.261D-01-0.133D+00 + Coeff: -0.667D-01 0.121D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.42D-08 MaxDP=7.31D-07 DE=-2.73D-12 OVMax= 2.01D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -668.917824436577 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 1.59D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.917824436582 IErMin=20 ErrMin= 1.59D-08 + ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.60D-14 BMatP= 3.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-05 0.393D-05 0.128D-04-0.644D-06-0.671D-04-0.246D-04 + Coeff-Com: 0.256D-03 0.410D-04-0.383D-03 0.178D-05 0.666D-03-0.310D-03 + Coeff-Com: -0.761D-03-0.164D-02 0.663D-02 0.237D-01-0.299D-01-0.151D+00 + Coeff-Com: 0.610D-01 0.109D+01 + Coeff: -0.414D-05 0.393D-05 0.128D-04-0.644D-06-0.671D-04-0.246D-04 + Coeff: 0.256D-03 0.410D-04-0.383D-03 0.178D-05 0.666D-03-0.310D-03 + Coeff: -0.761D-03-0.164D-02 0.663D-02 0.237D-01-0.299D-01-0.151D+00 + Coeff: 0.610D-01 0.109D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=4.41D-09 MaxDP=1.89D-07 DE= 5.00D-12 OVMax= 4.21D-07 + + SCF Done: E(UwB97XD) = -668.917824437 A.U. after 23 cycles + NFock= 23 Conv=0.44D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0296 S= 3.0042 + = 0.000000000000E+00 + KE= 6.650133436452D+02 PE=-2.332932916958D+03 EE= 6.189208453647D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0296, after 12.0002 + Leave Link 502 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 1434.3 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2725 LenP2D= 7930. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 113.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.34155276D-01-1.29873878D-01 1.45684914D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.034629385 -0.001293334 -0.029989440 + 2 6 0.018620229 0.029006329 0.036990449 + 3 6 0.009769879 -0.026167915 -0.074394950 + 4 6 0.022520261 0.006206060 0.019289800 + 5 6 0.029918198 -0.007062080 -0.007472373 + 6 6 -0.024920681 0.009031540 0.049847682 + 7 6 -0.045951140 -0.017713178 -0.051419122 + 8 6 0.013972002 0.008425734 0.044543631 + 9 1 -0.000014283 0.000015758 -0.000008868 + 10 1 0.015510085 -0.015914775 -0.001727284 + 11 1 0.002674486 -0.001558987 0.002087695 + 12 1 -0.005687367 0.011083538 0.001419758 + 13 1 -0.004451011 0.007716532 -0.000864989 + 14 1 0.002972986 -0.002271864 0.005530140 + 15 1 -0.003384121 -0.000793538 0.002181864 + 16 1 0.003079864 0.001290181 0.003986006 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.074394950 RMS 0.022469185 + Leave Link 716 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.045836189 RMS 0.012495281 + Search for a local minimum. + Step number 77 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12495D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 + ITU= 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 + ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 + ITU= -1 0 0 0 1 0 0 1 0 0 0 0 0 0 1 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99917. + Iteration 1 RMS(Cart)= 0.18603161 RMS(Int)= 0.01452644 + Iteration 2 RMS(Cart)= 0.02214305 RMS(Int)= 0.00010280 + Iteration 3 RMS(Cart)= 0.00014626 RMS(Int)= 0.00000066 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 + ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.24264 0.04584 0.19543 0.00000 0.19543 3.43807 + R2 9.39621 0.00002 0.08402 0.00000 0.08402 9.48023 + R3 2.86665 -0.00940 -0.05282 0.00000 -0.05282 2.81382 + R4 2.03967 0.02167 0.06361 0.00000 0.06361 2.10328 + R5 2.08764 0.00108 -0.00686 0.00000 -0.00686 2.08078 + R6 2.67482 0.03374 0.12422 0.00000 0.12422 2.79904 + R7 3.05310 -0.04374 -0.24625 0.00000 -0.24625 2.80686 + R8 2.79427 -0.00471 -0.00568 0.00000 -0.00568 2.78858 + R9 2.04887 0.01251 0.03206 0.00000 0.03206 2.08093 + R10 2.93203 -0.03241 -0.12277 0.00000 -0.12277 2.80925 + R11 2.10283 -0.00725 -0.02402 0.00000 -0.02402 2.07881 + R12 2.52757 0.04007 0.12439 0.00000 0.12439 2.65196 + R13 2.05863 0.00174 0.00811 0.00000 0.00811 2.06674 + R14 2.78625 -0.04150 -0.16020 0.00000 -0.16020 2.62605 + R15 2.08321 -0.00372 -0.01576 0.00000 -0.01576 2.06746 + R16 2.07589 -0.00506 -0.00888 0.00000 -0.00888 2.06702 + A1 1.68259 0.00013 0.04968 0.00000 0.04968 1.73226 + A2 1.98466 0.00206 0.00837 0.00000 0.00837 1.99303 + A3 1.83812 0.00292 -0.03636 0.00000 -0.03636 1.80176 + A4 1.86972 0.00179 0.03109 0.00000 0.03109 1.90081 + A5 2.00046 -0.00595 -0.04692 0.00000 -0.04692 1.95354 + A6 1.92350 -0.00019 0.02891 0.00000 0.02891 1.95241 + A7 1.83668 -0.00028 0.01474 0.00000 0.01474 1.85142 + A8 2.26835 -0.01213 -0.13652 0.00000 -0.13652 2.13183 + A9 1.97757 0.01032 0.12077 0.00000 0.12077 2.09834 + A10 1.95631 0.00161 0.01805 0.00000 0.01805 1.97436 + A11 1.99783 0.00193 -0.03238 0.00000 -0.03238 1.96545 + A12 2.09002 -0.00308 -0.02439 0.00000 -0.02439 2.06563 + A13 2.03228 0.00167 0.03399 0.00000 0.03399 2.06627 + A14 2.04422 -0.01716 -0.07613 0.00000 -0.07613 1.96809 + A15 2.07407 0.00476 0.00322 0.00000 0.00322 2.07729 + A16 1.96576 0.00989 0.10378 0.00000 0.10378 2.06954 + A17 2.01654 0.01069 0.05233 0.00000 0.05233 2.06887 + A18 2.15422 -0.01026 -0.04325 0.00000 -0.04325 2.11097 + A19 2.10636 -0.00009 -0.00519 0.00000 -0.00519 2.10118 + A20 2.18568 -0.00456 -0.05023 0.00000 -0.05023 2.13544 + A21 2.06516 0.00413 0.00690 0.00000 0.00690 2.07206 + A22 2.02809 0.00054 0.04451 0.00000 0.04451 2.07260 + A23 2.03116 0.00574 0.05100 0.00000 0.05100 2.08216 + A24 2.10163 -0.00163 -0.01107 0.00000 -0.01106 2.09056 + A25 2.15040 -0.00411 -0.04051 0.00000 -0.04051 2.10988 + D1 -0.54196 -0.00214 0.09221 0.00000 0.09221 -0.44975 + D2 -2.74633 0.00193 0.17162 0.00000 0.17162 -2.57471 + D3 1.58762 0.00021 0.15887 0.00000 0.15887 1.74649 + D4 2.35599 0.00049 0.03550 0.00000 0.03549 2.39148 + D5 -1.24733 0.00143 0.05284 0.00000 0.05284 -1.19448 + D6 -1.81117 0.00138 -0.04140 0.00000 -0.04140 -1.85258 + D7 0.86869 0.00232 -0.02405 0.00000 -0.02405 0.84464 + D8 0.25647 -0.00309 -0.03388 0.00000 -0.03388 0.22259 + D9 2.93634 -0.00215 -0.01654 0.00000 -0.01653 2.91980 + D10 1.86973 -0.00236 0.00117 0.00000 0.00117 1.87090 + D11 -1.87506 -0.00082 -0.02229 0.00000 -0.02229 -1.89735 + D12 -0.81454 -0.00516 -0.04039 0.00000 -0.04038 -0.85493 + D13 1.72386 -0.00362 -0.06385 0.00000 -0.06385 1.66001 + D14 -2.29473 0.00152 0.01855 0.00000 0.01856 -2.27618 + D15 0.84494 0.00229 0.05658 0.00000 0.05658 0.90152 + D16 0.46949 -0.00202 -0.01100 0.00000 -0.01100 0.45849 + D17 -2.67402 -0.00125 0.02702 0.00000 0.02702 -2.64700 + D18 0.86264 -0.00248 0.02481 0.00000 0.02481 0.88746 + D19 -1.59575 -0.00234 -0.05954 0.00000 -0.05953 -1.65528 + D20 -1.69653 -0.00225 0.06930 0.00000 0.06930 -1.62723 + D21 2.12827 -0.00211 -0.01505 0.00000 -0.01505 2.11322 + D22 -0.48488 -0.00081 -0.03990 0.00000 -0.03990 -0.52477 + D23 2.53916 0.00253 0.00723 0.00000 0.00723 2.54639 + D24 2.01430 -0.00206 0.00656 0.00000 0.00656 2.02086 + D25 -1.24485 0.00128 0.05369 0.00000 0.05369 -1.19116 + D26 0.13789 -0.00025 -0.01029 0.00000 -0.01029 0.12760 + D27 -3.10670 0.00121 0.00742 0.00000 0.00742 -3.09928 + D28 -2.88963 -0.00273 -0.05434 0.00000 -0.05434 -2.94397 + D29 0.14897 -0.00126 -0.03663 0.00000 -0.03663 0.11234 + D30 -0.13361 0.00198 0.03947 0.00000 0.03947 -0.09415 + D31 3.00996 0.00118 0.00097 0.00000 0.00097 3.01093 + D32 3.10902 0.00034 0.02374 0.00000 0.02374 3.13276 + D33 -0.03060 -0.00046 -0.01475 0.00000 -0.01475 -0.04535 + Item Value Threshold Converged? + Maximum Force 0.045836 0.000450 NO + RMS Force 0.012495 0.000300 NO + Maximum Displacement 1.151160 0.001800 NO + RMS Displacement 0.198533 0.001200 NO + Predicted change in Energy=-4.438988D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889960 -1.572651 -0.909020 + 2 6 0 -1.432697 -1.488338 0.176936 + 3 6 0 -0.617677 -0.253463 0.009667 + 4 6 0 -0.075100 0.495427 1.166688 + 5 6 0 1.383322 0.328391 1.317222 + 6 6 0 2.125851 0.594414 0.057125 + 7 6 0 1.488728 0.330179 -1.165031 + 8 6 0 0.147978 -0.026834 -1.242771 + 9 1 0 -3.645312 3.334547 -1.627577 + 10 1 0 -0.860347 -2.403888 -0.093183 + 11 1 0 -1.756498 -1.627796 1.220069 + 12 1 0 -0.517984 1.473657 1.410659 + 13 1 0 1.764174 -0.446543 1.998805 + 14 1 0 3.120747 1.048241 0.075629 + 15 1 0 2.046303 0.486730 -2.093228 + 16 1 0 -0.356023 -0.109102 -2.210063 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819347 0.000000 + 3 C 2.783435 1.489011 0.000000 + 4 C 4.063120 2.599616 1.481190 0.000000 + 5 C 5.179869 3.539875 2.460132 1.475654 0.000000 + 6 C 5.548690 4.124981 2.871949 2.466802 1.486594 + 7 C 4.781131 3.693589 2.481430 2.812432 2.484490 + 8 C 3.424910 2.578778 1.485325 2.475482 2.864581 + 9 H 5.016720 5.604655 4.972017 5.349293 6.557131 + 10 H 2.340059 1.113005 2.166517 3.257287 3.806395 + 11 H 2.412632 1.101100 2.156566 2.708879 3.700618 + 12 H 4.504128 3.336493 2.226131 1.101182 2.221559 + 13 H 5.602189 3.824203 3.109207 2.227702 1.100058 + 14 H 6.630777 5.213286 3.959116 3.421908 2.253527 + 15 H 5.478147 4.599780 3.473736 3.889406 3.477899 + 16 H 3.202425 2.959609 2.239755 3.441921 3.957077 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403357 0.000000 + 8 C 2.446970 1.389645 0.000000 + 9 H 6.607033 5.966452 5.082913 0.000000 + 10 H 4.234358 3.760603 2.826422 6.560491 0.000000 + 11 H 4.622043 4.478153 3.500813 6.025077 1.769191 + 12 H 3.097577 3.459568 3.120204 4.740672 4.173022 + 13 H 2.232604 3.269408 3.646377 7.530593 3.885322 + 14 H 1.093673 2.172173 3.425102 7.342184 5.272078 + 15 H 2.154517 1.094051 2.142583 6.381331 4.561191 + 16 H 3.434353 2.165218 1.093818 4.797649 3.162526 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.345034 0.000000 + 13 H 3.794327 3.039955 0.000000 + 14 H 5.679651 3.899186 2.788060 0.000000 + 15 H 5.469044 4.452731 4.206582 2.484686 0.000000 + 16 H 4.004194 3.954869 4.724794 4.318769 2.477870 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6870854 0.9256736 0.8388269 + Leave Link 202 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4740643129 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071839955 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4668803174 Hartrees. + Leave Link 301 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= -0.000006 0.000074 -0.000049 + Rot= 1.000000 0.000136 0.000050 0.000108 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.020069 -0.032763 0.064103 + Rot= 0.999782 -0.015193 -0.014310 0.000226 Ang= -2.39 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 8.35D-04 + Max alpha theta= 8.765 degrees. + Max beta theta= 11.743 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627369283 + DIIS: error= 1.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627369283 IErMin= 1 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.55D-10 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.052 Goal= 0.100 Shift= 0.000 + Gap= 76.921 Goal= 0.100 Shift= 0.000 + RMSDP=1.86D-07 MaxDP=3.26D-06 OVMax= 8.14D-06 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627369592 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 2.50D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627369592 IErMin= 2 ErrMin= 2.50D-07 + ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-11 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.821D-02 0.101D+01 + Coeff: -0.821D-02 0.101D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.18D-08 MaxDP=2.00D-06 DE=-3.09D-10 OVMax= 4.55D-06 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627369626 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627369626 IErMin= 3 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-11 BMatP= 6.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.634D-01 0.471D+00 0.593D+00 + Coeff: -0.634D-01 0.471D+00 0.593D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.27D-08 MaxDP=8.32D-07 DE=-3.43D-11 OVMax= 2.68D-06 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627369649 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 8.38D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627369649 IErMin= 4 ErrMin= 8.38D-08 + ErrMax= 8.38D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.82D-12 BMatP= 4.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.728D-03-0.157D+00 0.830D-02 0.115D+01 + Coeff: 0.728D-03-0.157D+00 0.830D-02 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.40D-08 MaxDP=7.69D-07 DE=-2.30D-11 OVMax= 1.87D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627369642 Delta-E= 0.000000000007 Rises=F Damp=F + DIIS: error= 6.71D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -668.943627369649 IErMin= 5 ErrMin= 6.71D-08 + ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-12 BMatP= 3.82D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-01-0.139D+00-0.111D+00 0.337D+00 0.900D+00 + Coeff: 0.124D-01-0.139D+00-0.111D+00 0.337D+00 0.900D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.27D-08 MaxDP=4.32D-07 DE= 6.59D-12 OVMax= 1.41D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627369642 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin= -668.943627369649 IErMin= 6 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-13 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-03 0.601D-01 0.473D-02-0.423D+00 0.336D-02 0.136D+01 + Coeff: -0.534D-03 0.601D-01 0.473D-02-0.423D+00 0.336D-02 0.136D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.24D-08 MaxDP=4.91D-07 DE=-2.27D-13 OVMax= 1.29D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627369640 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 4 EnMin= -668.943627369649 IErMin= 7 ErrMin= 2.32D-08 + ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-13 BMatP= 4.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.283D-02 0.363D-01 0.283D-01-0.108D+00-0.198D+00 0.377D-01 + Coeff-Com: 0.121D+01 + Coeff: -0.283D-02 0.363D-01 0.283D-01-0.108D+00-0.198D+00 0.377D-01 + Coeff: 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.01D-09 MaxDP=2.80D-07 DE= 2.27D-12 OVMax= 6.99D-07 + + SCF Done: E(UwB97XD) = -668.943627370 A.U. after 7 cycles + NFock= 7 Conv=0.70D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650254007728D+02 PE=-2.333716624369D+03 EE= 6.192807159096D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 450.7 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04276347D-01-4.91284135D-02 1.12734893D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000008773 -0.000005080 -0.000004021 + 2 6 -0.000011333 0.000003462 -0.000021598 + 3 6 -0.000011192 0.000020823 -0.000035982 + 4 6 0.000049730 0.000020469 0.000020580 + 5 6 -0.000012716 0.000003219 0.000007708 + 6 6 0.000026543 -0.000006529 0.000007393 + 7 6 -0.000040861 0.000003696 -0.000014668 + 8 6 0.000002198 -0.000023971 -0.000005039 + 9 1 0.000006600 -0.000004806 0.000004790 + 10 1 0.000008767 -0.000017614 -0.000003459 + 11 1 -0.000000903 0.000004464 0.000005931 + 12 1 -0.000020009 0.000003607 0.000012123 + 13 1 0.000008513 -0.000003510 0.000008511 + 14 1 -0.000003488 0.000010455 0.000010932 + 15 1 0.000008438 -0.000011566 0.000000557 + 16 1 -0.000001512 0.000002881 0.000006241 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000049730 RMS 0.000015268 + Leave Link 716 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062292 RMS 0.000012811 + Search for a local minimum. + Step number 78 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12811D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 78 + ITU= 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 + ITU= 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 + ITU= 0 -1 0 0 0 1 0 0 1 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00099 0.00000 0.00000 0.00017 0.00043 + Eigenvalues --- 0.00422 0.00561 0.00901 0.01097 0.01790 + Eigenvalues --- 0.01889 0.02314 0.02828 0.03379 0.04428 + Eigenvalues --- 0.07910 0.08084 0.09120 0.10058 0.10261 + Eigenvalues --- 0.10969 0.11285 0.11768 0.13024 0.14481 + Eigenvalues --- 0.14771 0.17498 0.18350 0.23513 0.24353 + Eigenvalues --- 0.27929 0.33231 0.34038 0.34518 0.35913 + Eigenvalues --- 0.38085 0.38223 0.38465 0.38590 0.39091 + Eigenvalues --- 0.39968 0.47596 + Eigenvalue 1 is -9.86D-04 should be greater than 0.000000 Eigenvector: + D3 D25 D2 D14 D1 + 1 -0.26827 -0.26632 -0.26514 -0.26194 -0.26083 + D11 D15 D7 D10 D23 + 1 0.25931 -0.24434 0.22777 0.22701 -0.21929 + RFO step: Lambda=-9.85952799D-04 EMin=-9.85520665D-04 + I= 1 Eig= -9.86D-04 Dot1= 1.23D-05 + I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-05. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.89D-06. + Quartic linear search produced a step of -0.01085. + Iteration 1 RMS(Cart)= 0.11099745 RMS(Int)= 0.00571832 + Iteration 2 RMS(Cart)= 0.01122522 RMS(Int)= 0.00039232 + Iteration 3 RMS(Cart)= 0.00005121 RMS(Int)= 0.00039015 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039015 + ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43807 0.00000 0.00000 0.00572 0.00572 3.44379 + R2 9.48023 -0.00001 0.00000 -0.09460 -0.09460 9.38563 + R3 2.81382 0.00002 0.00000 0.01278 0.01278 2.82661 + R4 2.10328 0.00002 0.00000 0.01323 0.01323 2.11650 + R5 2.08078 0.00001 0.00000 0.00540 0.00540 2.08618 + R6 2.79904 0.00005 0.00000 0.02139 0.02130 2.82034 + R7 2.80686 -0.00002 0.00000 -0.03098 -0.03120 2.77566 + R8 2.78858 0.00000 0.00000 0.00759 0.00763 2.79621 + R9 2.08093 0.00001 0.00000 0.00730 0.00730 2.08824 + R10 2.80925 0.00001 0.00000 -0.00873 -0.00850 2.80075 + R11 2.07881 0.00001 0.00000 0.00030 0.00030 2.07911 + R12 2.65196 0.00004 0.00000 0.04138 0.04151 2.69347 + R13 2.06674 0.00000 0.00000 0.00201 0.00201 2.06875 + R14 2.62605 -0.00001 0.00000 -0.04255 -0.04263 2.58342 + R15 2.06746 0.00000 0.00000 0.00065 0.00065 2.06810 + R16 2.06702 0.00000 0.00000 0.00062 0.00062 2.06763 + A1 1.73226 -0.00006 0.00000 -0.03043 -0.03043 1.70183 + A2 1.99303 -0.00001 0.00000 -0.00062 -0.00059 1.99244 + A3 1.80176 0.00001 0.00000 0.01240 0.01238 1.81413 + A4 1.90081 0.00000 0.00000 0.02379 0.02380 1.92461 + A5 1.95354 0.00001 0.00000 -0.00441 -0.00450 1.94904 + A6 1.95241 0.00000 0.00000 -0.01740 -0.01747 1.93494 + A7 1.85142 0.00000 0.00000 -0.01181 -0.01207 1.83935 + A8 2.13183 0.00002 0.00000 -0.00465 -0.00504 2.12679 + A9 2.09834 -0.00002 0.00000 0.01340 0.01331 2.11165 + A10 1.97436 0.00001 0.00000 0.01600 0.01444 1.98880 + A11 1.96545 0.00000 0.00000 0.01111 0.00993 1.97538 + A12 2.06563 -0.00001 0.00000 -0.01426 -0.01387 2.05176 + A13 2.06627 0.00001 0.00000 0.01274 0.01327 2.07953 + A14 1.96809 -0.00001 0.00000 -0.01309 -0.01334 1.95475 + A15 2.07729 0.00001 0.00000 -0.00623 -0.00654 2.07075 + A16 2.06954 0.00000 0.00000 0.00294 0.00284 2.07238 + A17 2.06887 0.00000 0.00000 -0.00862 -0.00960 2.05927 + A18 2.11097 -0.00001 0.00000 -0.00209 -0.00274 2.10823 + A19 2.10118 0.00001 0.00000 0.00616 0.00536 2.10654 + A20 2.13544 0.00001 0.00000 0.00083 0.00017 2.13561 + A21 2.07206 -0.00001 0.00000 -0.00723 -0.00697 2.06510 + A22 2.07260 0.00000 0.00000 0.00769 0.00794 2.08054 + A23 2.08216 -0.00001 0.00000 0.02102 0.02008 2.10225 + A24 2.09056 0.00000 0.00000 -0.02063 -0.02018 2.07038 + A25 2.10988 0.00001 0.00000 -0.00073 -0.00030 2.10959 + D1 -0.44975 0.00000 0.00000 -0.15650 -0.15650 -0.60625 + D2 -2.57471 0.00000 0.00000 -0.15909 -0.15902 -2.73373 + D3 1.74649 -0.00001 0.00000 -0.16096 -0.16102 1.58547 + D4 2.39148 -0.00001 0.00000 0.05390 0.05412 2.44560 + D5 -1.19448 -0.00001 0.00000 0.12422 0.12398 -1.07050 + D6 -1.85258 0.00000 0.00000 0.06634 0.06649 -1.78609 + D7 0.84464 0.00000 0.00000 0.13666 0.13635 0.98099 + D8 0.22259 0.00000 0.00000 0.03642 0.03674 0.25933 + D9 2.91980 0.00000 0.00000 0.10675 0.10661 3.02641 + D10 1.87090 -0.00001 0.00000 0.13621 0.13614 2.00704 + D11 -1.89735 0.00000 0.00000 0.15559 0.15536 -1.74200 + D12 -0.85493 0.00000 0.00000 0.07057 0.07064 -0.78429 + D13 1.66001 0.00001 0.00000 0.08995 0.08985 1.74986 + D14 -2.27618 -0.00001 0.00000 -0.15717 -0.15782 -2.43400 + D15 0.90152 0.00000 0.00000 -0.14660 -0.14704 0.75448 + D16 0.45849 -0.00001 0.00000 -0.09771 -0.09780 0.36069 + D17 -2.64700 0.00000 0.00000 -0.08715 -0.08702 -2.73402 + D18 0.88746 -0.00001 0.00000 0.00105 0.00104 0.88850 + D19 -1.65528 0.00000 0.00000 0.02599 0.02614 -1.62914 + D20 -1.62723 -0.00001 0.00000 -0.00778 -0.00788 -1.63511 + D21 2.11322 -0.00001 0.00000 0.01717 0.01722 2.13044 + D22 -0.52477 0.00000 0.00000 -0.05796 -0.05744 -0.58222 + D23 2.54639 0.00000 0.00000 -0.13157 -0.13091 2.41548 + D24 2.02086 0.00000 0.00000 -0.08618 -0.08609 1.93478 + D25 -1.19116 0.00000 0.00000 -0.15979 -0.15955 -1.35071 + D26 0.12760 0.00000 0.00000 0.03726 0.03766 0.16526 + D27 -3.09928 0.00001 0.00000 0.05563 0.05564 -3.04364 + D28 -2.94397 0.00001 0.00000 0.11079 0.11138 -2.83259 + D29 0.11234 0.00001 0.00000 0.12915 0.12937 0.24171 + D30 -0.09415 0.00000 0.00000 0.04441 0.04447 -0.04968 + D31 3.01093 -0.00001 0.00000 0.03331 0.03304 3.04397 + D32 3.13276 0.00000 0.00000 0.02674 0.02703 -3.12340 + D33 -0.04535 -0.00001 0.00000 0.01564 0.01560 -0.02975 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000013 0.000300 YES + Maximum Displacement 0.412433 0.001800 NO + RMS Displacement 0.107392 0.001200 NO + Predicted change in Energy=-1.899074D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.846022 -1.539485 -1.058181 + 2 6 0 -1.494219 -1.470934 0.162059 + 3 6 0 -0.579566 -0.298938 -0.002804 + 4 6 0 -0.044869 0.454005 1.169636 + 5 6 0 1.423754 0.343320 1.312384 + 6 6 0 2.129990 0.662993 0.049194 + 7 6 0 1.493700 0.317935 -1.178657 + 8 6 0 0.197813 -0.113811 -1.235212 + 9 1 0 -3.587870 3.353278 -1.480370 + 10 1 0 -0.953007 -2.441153 0.020019 + 11 1 0 -1.901948 -1.510318 1.187206 + 12 1 0 -0.541481 1.404409 1.436542 + 13 1 0 1.832597 -0.444757 1.962197 + 14 1 0 3.043336 1.266491 0.055005 + 15 1 0 2.048593 0.465381 -2.110348 + 16 1 0 -0.295291 -0.285446 -2.196743 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.822376 0.000000 + 3 C 2.790986 1.495776 0.000000 + 4 C 4.096783 2.611746 1.492461 0.000000 + 5 C 5.234073 3.623443 2.481030 1.479690 0.000000 + 6 C 5.553187 4.207288 2.875710 2.455418 1.482095 + 7 C 4.722045 3.731652 2.462030 2.810727 2.492151 + 8 C 3.365831 2.580139 1.468815 2.482862 2.863938 + 9 H 4.966659 5.509444 4.956993 5.289723 6.478866 + 10 H 2.357759 1.120005 2.174641 3.244731 3.882331 + 11 H 2.435958 1.103957 2.152268 2.703260 3.809454 + 12 H 4.494559 3.286277 2.230372 1.105047 2.236845 + 13 H 5.675437 3.919342 3.114646 2.227286 1.100216 + 14 H 6.617947 5.300411 3.947066 3.382240 2.248620 + 15 H 5.392940 4.632997 3.454438 3.891145 3.481438 + 16 H 3.061889 2.899440 2.212321 3.455721 3.957833 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.425323 0.000000 + 8 C 2.446718 1.367086 0.000000 + 9 H 6.501625 5.926777 5.139281 0.000000 + 10 H 4.375093 3.877598 2.883836 6.539809 0.000000 + 11 H 4.719626 4.524405 3.496761 5.797660 1.768975 + 12 H 3.100192 3.487355 3.160667 4.646176 4.118767 + 13 H 2.230500 3.249848 3.606309 7.460415 3.939193 + 14 H 1.094735 2.196144 3.415683 7.119336 5.451477 + 15 H 2.170091 1.094393 2.127607 6.364474 4.689989 + 16 H 3.438860 2.145008 1.094145 4.959292 3.161280 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.226247 0.000000 + 13 H 3.960158 3.054828 0.000000 + 14 H 5.783457 3.844291 2.834015 0.000000 + 15 H 5.512170 4.491178 4.178591 2.513969 0.000000 + 16 H 3.941163 4.014596 4.674406 4.315705 2.462722 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7136604 0.9251958 0.8333120 + Leave Link 202 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.2058654026 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071236553 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.1987417473 Hartrees. + Leave Link 301 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7939. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.03D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.028409 -0.002879 -0.050973 + Rot= 0.999954 -0.003989 0.008615 0.001029 Ang= -1.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:08:21 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.926372636857 + DIIS: error= 6.08D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.926372636857 IErMin= 1 ErrMin= 6.08D-03 + ErrMax= 6.08D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-02 BMatP= 2.95D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 538. Gap= 0.317 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.745 Goal= 0.100 Shift= 0.000 + T= 538. Gap= 0.236 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.60D-04 MaxDP=2.49D-02 OVMax= 3.41D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.940510247623 Delta-E= -0.014137610766 Rises=F Damp=F + DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.940510247623 IErMin= 2 ErrMin= 1.69D-03 + ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-03 BMatP= 2.95D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.118D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + T= 373. Gap= 0.318 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + T= 373. Gap= 0.236 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.236 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=3.81D-04 MaxDP=8.46D-03 DE=-1.41D-02 OVMax= 2.78D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.942075948511 Delta-E= -0.001565700888 Rises=F Damp=F + DIIS: error= 8.53D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.942075948511 IErMin= 3 ErrMin= 8.53D-04 + ErrMax= 8.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-04 BMatP= 1.72D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-01 0.376D+00 0.709D+00 + Coeff: -0.850D-01 0.376D+00 0.709D+00 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.27D-04 MaxDP=3.84D-03 DE=-1.57D-03 OVMax= 1.31D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -668.942349752005 Delta-E= -0.000273803495 Rises=F Damp=F + DIIS: error= 4.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.942349752005 IErMin= 4 ErrMin= 4.55D-04 + ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-04 BMatP= 4.45D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-01-0.257D+00 0.194D+00 0.103D+01 + Coeff: 0.330D-01-0.257D+00 0.194D+00 0.103D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.47D-04 MaxDP=4.91D-03 DE=-2.74D-04 OVMax= 1.41D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -668.942544081640 Delta-E= -0.000194329635 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.942544081640 IErMin= 5 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-05 BMatP= 1.27D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-01-0.731D-01-0.968D-01 0.220D-01 0.113D+01 + Coeff: 0.154D-01-0.731D-01-0.968D-01 0.220D-01 0.113D+01 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.08D-05 MaxDP=2.76D-03 DE=-1.94D-04 OVMax= 9.80D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.942625886450 Delta-E= -0.000081804810 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.942625886450 IErMin= 6 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-05 BMatP= 3.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.105D+00-0.132D+00-0.556D+00 0.463D+00 0.113D+01 + Coeff: -0.105D-01 0.105D+00-0.132D+00-0.556D+00 0.463D+00 0.113D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.63D-05 MaxDP=3.48D-03 DE=-8.18D-05 OVMax= 9.39D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.942678735582 Delta-E= -0.000052849132 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.942678735582 IErMin= 7 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-06 BMatP= 1.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-02 0.239D-01 0.426D-01-0.174D-01-0.378D+00 0.694D-02 + Coeff-Com: 0.133D+01 + Coeff: -0.504D-02 0.239D-01 0.426D-01-0.174D-01-0.378D+00 0.694D-02 + Coeff: 0.133D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.75D-05 MaxDP=2.11D-03 DE=-5.28D-05 OVMax= 5.95D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.942696745768 Delta-E= -0.000018010186 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.942696745768 IErMin= 8 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-06 BMatP= 4.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-02-0.230D-01 0.493D-01 0.144D+00-0.226D+00-0.309D+00 + Coeff-Com: 0.364D+00 0.999D+00 + Coeff: 0.168D-02-0.230D-01 0.493D-01 0.144D+00-0.226D+00-0.309D+00 + Coeff: 0.364D+00 0.999D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.83D-05 MaxDP=1.57D-03 DE=-1.80D-05 OVMax= 3.60D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.942702713155 Delta-E= -0.000005967387 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.942702713155 IErMin= 9 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-07 BMatP= 1.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.102D-01-0.128D-02 0.309D-01 0.508D-01-0.628D-01 + Coeff-Com: -0.261D+00 0.198D+00 0.105D+01 + Coeff: 0.155D-02-0.102D-01-0.128D-02 0.309D-01 0.508D-01-0.628D-01 + Coeff: -0.261D+00 0.198D+00 0.105D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.91D-05 MaxDP=1.45D-03 DE=-5.97D-06 OVMax= 3.25D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.942706475611 Delta-E= -0.000003762456 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.942706475611 IErMin=10 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-07 BMatP= 8.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.788D-03 0.859D-02-0.140D-01-0.482D-01 0.575D-01 0.102D+00 + Coeff-Com: -0.652D-01-0.305D+00-0.144D+00 0.141D+01 + Coeff: -0.788D-03 0.859D-02-0.140D-01-0.482D-01 0.575D-01 0.102D+00 + Coeff: -0.652D-01-0.305D+00-0.144D+00 0.141D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.07D-05 MaxDP=1.71D-03 DE=-3.76D-06 OVMax= 3.83D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.942710469400 Delta-E= -0.000003993789 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.942710469400 IErMin=11 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-07 BMatP= 6.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.817D-03 0.501D-02 0.221D-02-0.130D-01-0.371D-01 0.265D-01 + Coeff-Com: 0.156D+00-0.554D-01-0.565D+00-0.332D+00 0.181D+01 + Coeff: -0.817D-03 0.501D-02 0.221D-02-0.130D-01-0.371D-01 0.265D-01 + Coeff: 0.156D+00-0.554D-01-0.565D+00-0.332D+00 0.181D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.15D-05 MaxDP=2.62D-03 DE=-3.99D-06 OVMax= 5.89D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.942716215324 Delta-E= -0.000005745923 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.942716215324 IErMin=12 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-07 BMatP= 5.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-02-0.169D-01 0.237D-01 0.898D-01-0.923D-01-0.188D+00 + Coeff-Com: 0.443D-01 0.603D+00 0.490D+00-0.263D+01-0.514D+00 0.319D+01 + Coeff: 0.165D-02-0.169D-01 0.237D-01 0.898D-01-0.923D-01-0.188D+00 + Coeff: 0.443D-01 0.603D+00 0.490D+00-0.263D+01-0.514D+00 0.319D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.22D-05 MaxDP=7.66D-03 DE=-5.75D-06 OVMax= 1.73D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.942730715236 Delta-E= -0.000014499912 Rises=F Damp=F + DIIS: error= 8.18D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.942730715236 IErMin=13 ErrMin= 8.18D-05 + ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-07 BMatP= 5.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.924D-02 0.102D-02 0.324D-01 0.310D-01-0.609D-01 + Coeff-Com: -0.210D+00 0.192D+00 0.815D+00-0.437D-01-0.242D+01 0.607D+00 + Coeff-Com: 0.207D+01 + Coeff: 0.132D-02-0.924D-02 0.102D-02 0.324D-01 0.310D-01-0.609D-01 + Coeff: -0.210D+00 0.192D+00 0.815D+00-0.437D-01-0.242D+01 0.607D+00 + Coeff: 0.207D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.31D-04 MaxDP=1.08D-02 DE=-1.45D-05 OVMax= 2.46D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -668.942745409891 Delta-E= -0.000014694656 Rises=F Damp=F + DIIS: error= 5.03D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.942745409891 IErMin=14 ErrMin= 5.03D-05 + ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-07 BMatP= 3.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-03 0.880D-02-0.158D-01-0.533D-01 0.746D-01 0.118D+00 + Coeff-Com: -0.111D+00-0.346D+00-0.833D-01 0.182D+01-0.420D+00-0.204D+01 + Coeff-Com: 0.605D+00 0.145D+01 + Coeff: -0.722D-03 0.880D-02-0.158D-01-0.533D-01 0.746D-01 0.118D+00 + Coeff: -0.111D+00-0.346D+00-0.833D-01 0.182D+01-0.420D+00-0.204D+01 + Coeff: 0.605D+00 0.145D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-04 MaxDP=8.83D-03 DE=-1.47D-05 OVMax= 2.02D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -668.942752243537 Delta-E= -0.000006833646 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.942752243537 IErMin=15 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-08 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-05-0.134D-02 0.602D-02 0.112D-01-0.353D-01-0.223D-01 + Coeff-Com: 0.770D-01 0.865D-01-0.159D+00-0.589D+00 0.665D+00 0.494D+00 + Coeff-Com: -0.739D+00-0.402D+00 0.161D+01 + Coeff: 0.311D-05-0.134D-02 0.602D-02 0.112D-01-0.353D-01-0.223D-01 + Coeff: 0.770D-01 0.865D-01-0.159D+00-0.589D+00 0.665D+00 0.494D+00 + Coeff: -0.739D+00-0.402D+00 0.161D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.47D-05 MaxDP=4.42D-03 DE=-6.83D-06 OVMax= 1.02D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -668.942753889770 Delta-E= -0.000001646233 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.942753889770 IErMin=16 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-08 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-03-0.383D-02 0.617D-02 0.212D-01-0.251D-01-0.463D-01 + Coeff-Com: 0.223D-01 0.143D+00 0.824D-01-0.673D+00-0.220D-01 0.765D+00 + Coeff-Com: -0.173D+00-0.575D+00 0.370D+00 0.111D+01 + Coeff: 0.350D-03-0.383D-02 0.617D-02 0.212D-01-0.251D-01-0.463D-01 + Coeff: 0.223D-01 0.143D+00 0.824D-01-0.673D+00-0.220D-01 0.765D+00 + Coeff: -0.173D+00-0.575D+00 0.370D+00 0.111D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.06D-05 MaxDP=3.29D-03 DE=-1.65D-06 OVMax= 7.60D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.942754302895 Delta-E= -0.000000413125 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.942754302895 IErMin=17 ErrMin= 3.11D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-09 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.120D-02 0.113D-02 0.573D-02-0.252D-02-0.122D-01 + Coeff-Com: -0.808D-02 0.360D-01 0.643D-01-0.121D+00-0.157D+00 0.181D+00 + Coeff-Com: 0.109D+00-0.104D+00-0.196D+00 0.292D+00 0.914D+00 + Coeff: 0.137D-03-0.120D-02 0.113D-02 0.573D-02-0.252D-02-0.122D-01 + Coeff: -0.808D-02 0.360D-01 0.643D-01-0.121D+00-0.157D+00 0.181D+00 + Coeff: 0.109D+00-0.104D+00-0.196D+00 0.292D+00 0.914D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.39D-06 MaxDP=2.66D-04 DE=-4.13D-07 OVMax= 6.27D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.942754307870 Delta-E= -0.000000004975 Rises=F Damp=F + DIIS: error= 5.93D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.942754307870 IErMin=18 ErrMin= 5.93D-07 + ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 2.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-05 0.172D-03-0.544D-03-0.135D-02 0.306D-02 0.301D-02 + Coeff-Com: -0.632D-02-0.912D-02 0.832D-02 0.627D-01-0.508D-01-0.573D-01 + Coeff-Com: 0.602D-01 0.507D-01-0.102D+00-0.584D-01 0.140D+00 0.958D+00 + Coeff: -0.625D-05 0.172D-03-0.544D-03-0.135D-02 0.306D-02 0.301D-02 + Coeff: -0.632D-02-0.912D-02 0.832D-02 0.627D-01-0.508D-01-0.573D-01 + Coeff: 0.602D-01 0.507D-01-0.102D+00-0.584D-01 0.140D+00 0.958D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.07D-07 MaxDP=6.43D-05 DE=-4.98D-09 OVMax= 1.50D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -668.942754308189 Delta-E= -0.000000000319 Rises=F Damp=F + DIIS: error= 2.62D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.942754308189 IErMin=19 ErrMin= 2.62D-07 + ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-04 0.170D-03-0.257D-03-0.951D-03 0.105D-02 0.204D-02 + Coeff-Com: -0.774D-03-0.596D-02-0.512D-02 0.286D-01 0.470D-02-0.345D-01 + Coeff-Com: 0.233D-02 0.229D-01 0.689D-04-0.413D-01-0.615D-01 0.202D+00 + Coeff-Com: 0.886D+00 + Coeff: -0.162D-04 0.170D-03-0.257D-03-0.951D-03 0.105D-02 0.204D-02 + Coeff: -0.774D-03-0.596D-02-0.512D-02 0.286D-01 0.470D-02-0.345D-01 + Coeff: 0.233D-02 0.229D-01 0.689D-04-0.413D-01-0.615D-01 0.202D+00 + Coeff: 0.886D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.00D-07 MaxDP=1.63D-05 DE=-3.19D-10 OVMax= 3.72D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -668.942754308209 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308209 IErMin=20 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-12 BMatP= 1.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-06-0.218D-04 0.743D-04 0.202D-03-0.464D-03-0.431D-03 + Coeff-Com: 0.995D-03 0.139D-02-0.178D-02-0.965D-02 0.976D-02 0.797D-02 + Coeff-Com: -0.105D-01-0.667D-02 0.171D-01 0.457D-02-0.278D-01-0.153D+00 + Coeff-Com: 0.637D-01 0.110D+01 + Coeff: 0.411D-06-0.218D-04 0.743D-04 0.202D-03-0.464D-03-0.431D-03 + Coeff: 0.995D-03 0.139D-02-0.178D-02-0.965D-02 0.976D-02 0.797D-02 + Coeff: -0.105D-01-0.667D-02 0.171D-01 0.457D-02-0.278D-01-0.153D+00 + Coeff: 0.637D-01 0.110D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.80D-08 MaxDP=7.79D-07 DE=-1.96D-11 OVMax= 4.18D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -668.942754308210 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.96D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308210 IErMin=20 ErrMin= 4.96D-08 + ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-13 BMatP= 3.00D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.474D-05 0.119D-04 0.498D-04-0.646D-04-0.114D-03 0.576D-04 + Coeff-Com: 0.380D-03 0.284D-03-0.181D-02-0.451D-03 0.238D-02 0.154D-03 + Coeff-Com: -0.132D-02-0.149D-02 0.275D-02 0.111D-01-0.744D-02-0.107D+00 + Coeff-Com: -0.120D+00 0.122D+01 + Coeff: -0.474D-05 0.119D-04 0.498D-04-0.646D-04-0.114D-03 0.576D-04 + Coeff: 0.380D-03 0.284D-03-0.181D-02-0.451D-03 0.238D-02 0.154D-03 + Coeff: -0.132D-02-0.149D-02 0.275D-02 0.111D-01-0.744D-02-0.107D+00 + Coeff: -0.120D+00 0.122D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.54D-08 MaxDP=1.68D-06 DE=-1.59D-12 OVMax= 4.46D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -668.942754308217 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308217 IErMin=20 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-14 BMatP= 3.67D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-05-0.960D-05 0.353D-04 0.211D-04-0.896D-04-0.910D-04 + Coeff-Com: 0.180D-03 0.952D-03-0.912D-03-0.960D-03 0.985D-03 0.827D-03 + Coeff-Com: -0.162D-02-0.645D-03 0.439D-02 0.195D-01 0.216D-03-0.131D+00 + Coeff-Com: -0.202D+00 0.131D+01 + Coeff: -0.373D-05-0.960D-05 0.353D-04 0.211D-04-0.896D-04-0.910D-04 + Coeff: 0.180D-03 0.952D-03-0.912D-03-0.960D-03 0.985D-03 0.827D-03 + Coeff: -0.162D-02-0.645D-03 0.439D-02 0.195D-01 0.216D-03-0.131D+00 + Coeff: -0.202D+00 0.131D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.10D-09 MaxDP=3.40D-07 DE=-6.59D-12 OVMax= 9.58D-07 + + SCF Done: E(UwB97XD) = -668.942754308 A.U. after 22 cycles + NFock= 22 Conv=0.71D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0206 S= 3.0029 + = 0.000000000000E+00 + KE= 6.650066100941D+02 PE=-2.333161213008D+03 EE= 6.190131068587D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0206, after 12.0001 + Leave Link 502 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 1379.4 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7939. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 114.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.20927625D-01-4.54747068D-02 1.46647357D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.001833644 -0.000549119 0.002999986 + 2 6 0.003830482 0.000128330 0.000242687 + 3 6 -0.001619119 -0.002132689 0.009230756 + 4 6 -0.003221782 -0.000339892 -0.001837891 + 5 6 -0.005004270 -0.000359177 -0.000852595 + 6 6 0.001176795 0.001483693 -0.001512267 + 7 6 0.011375642 0.002566974 0.001663545 + 8 6 -0.007275322 -0.000322450 -0.004530119 + 9 1 0.000006583 -0.000002543 0.000003769 + 10 1 -0.002471339 0.002921934 -0.000645731 + 11 1 -0.001163256 -0.000320999 -0.002456985 + 12 1 0.002500197 -0.001491646 -0.000725052 + 13 1 -0.000096931 -0.000559478 -0.000162116 + 14 1 -0.000145290 -0.000696583 -0.001052202 + 15 1 -0.000472223 0.000080030 0.000024249 + 16 1 0.000746187 -0.000406387 -0.000390032 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011375642 RMS 0.002931065 + Leave Link 716 at Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008937211 RMS 0.001821855 + Search for a local minimum. + Step number 79 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18219D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 79 + 78 + ITU= 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 + ITU= 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 + ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 + ITU= 0 0 -1 0 0 0 1 0 0 1 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99365. + Iteration 1 RMS(Cart)= 0.10323748 RMS(Int)= 0.00513131 + Iteration 2 RMS(Cart)= 0.01099905 RMS(Int)= 0.00004276 + Iteration 3 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000246 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 + ITry= 1 IFail=0 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44379 -0.00336 -0.00569 0.00000 -0.00569 3.43810 + R2 9.38563 0.00000 0.09400 0.00000 0.09400 9.47963 + R3 2.82661 -0.00294 -0.01270 0.00000 -0.01270 2.81390 + R4 2.11650 -0.00364 -0.01314 0.00000 -0.01314 2.10336 + R5 2.08618 -0.00184 -0.00537 0.00000 -0.00537 2.08081 + R6 2.82034 -0.00497 -0.02117 0.00000 -0.02116 2.79918 + R7 2.77566 0.00565 0.03100 0.00000 0.03100 2.80666 + R8 2.79621 -0.00211 -0.00758 0.00000 -0.00758 2.78863 + R9 2.08824 -0.00258 -0.00726 0.00000 -0.00726 2.08098 + R10 2.80075 0.00239 0.00845 0.00000 0.00844 2.80920 + R11 2.07911 0.00027 -0.00030 0.00000 -0.00030 2.07881 + R12 2.69347 -0.00274 -0.04125 0.00000 -0.04125 2.65222 + R13 2.06875 -0.00051 -0.00199 0.00000 -0.00199 2.06676 + R14 2.58342 0.00894 0.04236 0.00000 0.04236 2.62578 + R15 2.06810 -0.00025 -0.00064 0.00000 -0.00064 2.06746 + R16 2.06763 0.00007 -0.00061 0.00000 -0.00061 2.06702 + A1 1.70183 -0.00006 0.03024 0.00000 0.03024 1.73207 + A2 1.99244 0.00148 0.00059 0.00000 0.00059 1.99303 + A3 1.81413 -0.00117 -0.01230 0.00000 -0.01230 1.80184 + A4 1.92461 -0.00233 -0.02365 0.00000 -0.02365 1.90096 + A5 1.94904 0.00023 0.00447 0.00000 0.00447 1.95351 + A6 1.93494 0.00119 0.01736 0.00000 0.01736 1.95230 + A7 1.83935 0.00034 0.01200 0.00000 0.01200 1.85135 + A8 2.12679 -0.00028 0.00501 0.00000 0.00501 2.13180 + A9 2.11165 0.00012 -0.01323 0.00000 -0.01323 2.09842 + A10 1.98880 0.00016 -0.01435 0.00000 -0.01434 1.97446 + A11 1.97538 -0.00027 -0.00986 0.00000 -0.00986 1.96552 + A12 2.05176 0.00145 0.01378 0.00000 0.01378 2.06554 + A13 2.07953 -0.00119 -0.01318 0.00000 -0.01318 2.06635 + A14 1.95475 0.00331 0.01325 0.00000 0.01326 1.96801 + A15 2.07075 -0.00153 0.00650 0.00000 0.00650 2.07725 + A16 2.07238 -0.00104 -0.00282 0.00000 -0.00282 2.06956 + A17 2.05927 -0.00094 0.00954 0.00000 0.00955 2.06882 + A18 2.10823 0.00154 0.00272 0.00000 0.00272 2.11096 + A19 2.10654 -0.00057 -0.00533 0.00000 -0.00533 2.10121 + A20 2.13561 -0.00166 -0.00017 0.00000 -0.00016 2.13545 + A21 2.06510 0.00116 0.00692 0.00000 0.00692 2.07202 + A22 2.08054 0.00049 -0.00789 0.00000 -0.00789 2.07265 + A23 2.10225 -0.00087 -0.01996 0.00000 -0.01995 2.08230 + A24 2.07038 0.00118 0.02005 0.00000 0.02005 2.09043 + A25 2.10959 -0.00028 0.00029 0.00000 0.00029 2.10988 + D1 -0.60625 -0.00017 0.15551 0.00000 0.15551 -0.45074 + D2 -2.73373 -0.00050 0.15801 0.00000 0.15801 -2.57572 + D3 1.58547 0.00068 0.16000 0.00000 0.16000 1.74547 + D4 2.44560 -0.00044 -0.05377 0.00000 -0.05377 2.39183 + D5 -1.07050 -0.00040 -0.12319 0.00000 -0.12319 -1.19370 + D6 -1.78609 -0.00077 -0.06606 0.00000 -0.06607 -1.85216 + D7 0.98099 -0.00073 -0.13549 0.00000 -0.13548 0.84551 + D8 0.25933 0.00057 -0.03651 0.00000 -0.03651 0.22282 + D9 3.02641 0.00061 -0.10593 0.00000 -0.10593 2.92048 + D10 2.00704 -0.00001 -0.13528 0.00000 -0.13528 1.87176 + D11 -1.74200 -0.00048 -0.15437 0.00000 -0.15437 -1.89637 + D12 -0.78429 -0.00005 -0.07019 0.00000 -0.07019 -0.85448 + D13 1.74986 -0.00052 -0.08928 0.00000 -0.08928 1.66058 + D14 -2.43400 0.00074 0.15682 0.00000 0.15683 -2.27717 + D15 0.75448 -0.00010 0.14611 0.00000 0.14611 0.90059 + D16 0.36069 0.00070 0.09718 0.00000 0.09718 0.45787 + D17 -2.73402 -0.00015 0.08647 0.00000 0.08647 -2.64755 + D18 0.88850 0.00135 -0.00103 0.00000 -0.00103 0.88746 + D19 -1.62914 0.00055 -0.02598 0.00000 -0.02598 -1.65512 + D20 -1.63511 0.00083 0.00783 0.00000 0.00783 -1.62728 + D21 2.13044 0.00002 -0.01711 0.00000 -0.01711 2.11333 + D22 -0.58222 -0.00051 0.05708 0.00000 0.05707 -0.52514 + D23 2.41548 -0.00037 0.13007 0.00000 0.13007 2.54555 + D24 1.93478 0.00010 0.08554 0.00000 0.08554 2.02032 + D25 -1.35071 0.00024 0.15854 0.00000 0.15853 -1.19217 + D26 0.16526 -0.00013 -0.03742 0.00000 -0.03742 0.12784 + D27 -3.04364 -0.00013 -0.05529 0.00000 -0.05529 -3.09893 + D28 -2.83259 -0.00046 -0.11068 0.00000 -0.11068 -2.94327 + D29 0.24171 -0.00046 -0.12855 0.00000 -0.12855 0.11316 + D30 -0.04968 -0.00049 -0.04419 0.00000 -0.04419 -0.09386 + D31 3.04397 0.00042 -0.03283 0.00000 -0.03282 3.01114 + D32 -3.12340 -0.00051 -0.02686 0.00000 -0.02686 3.13293 + D33 -0.02975 0.00039 -0.01550 0.00000 -0.01550 -0.04525 + Item Value Threshold Converged? + Maximum Force 0.008937 0.000450 NO + RMS Force 0.001822 0.000300 NO + Maximum Displacement 0.409667 0.001800 NO + RMS Displacement 0.106691 0.001200 NO + Predicted change in Energy=-3.920855D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889734 -1.572448 -0.909979 + 2 6 0 -1.433102 -1.488274 0.176866 + 3 6 0 -0.617451 -0.253766 0.009578 + 4 6 0 -0.074927 0.495164 1.166691 + 5 6 0 1.383569 0.328504 1.317177 + 6 6 0 2.125876 0.594874 0.057058 + 7 6 0 1.488742 0.330112 -1.165138 + 8 6 0 0.148268 -0.027412 -1.242747 + 9 1 0 -3.644758 3.334769 -1.626529 + 10 1 0 -0.860882 -2.404197 -0.092448 + 11 1 0 -1.757465 -1.627117 1.219925 + 12 1 0 -0.518167 1.473225 1.410800 + 13 1 0 1.764606 -0.446508 1.998570 + 14 1 0 3.120323 1.049705 0.075482 + 15 1 0 2.046292 0.486605 -2.093362 + 16 1 0 -0.355682 -0.110266 -2.210018 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819367 0.000000 + 3 C 2.783483 1.489054 0.000000 + 4 C 4.063338 2.599695 1.481262 0.000000 + 5 C 5.180247 3.540427 2.460271 1.475680 0.000000 + 6 C 5.548764 4.125552 2.871983 2.466730 1.486564 + 7 C 4.780783 3.693869 2.481314 2.812423 2.484543 + 8 C 3.424519 2.578788 1.485221 2.475538 2.864586 + 9 H 5.016402 5.604053 4.971823 5.348751 6.556455 + 10 H 2.340171 1.113050 2.166570 3.257215 3.806870 + 11 H 2.412781 1.101118 2.156540 2.708845 3.701352 + 12 H 4.504050 3.336192 2.226157 1.101206 2.221654 + 13 H 5.602703 3.824816 3.109250 2.227700 1.100059 + 14 H 6.630807 5.213952 3.959082 3.421677 2.253498 + 15 H 5.477631 4.600029 3.473620 3.889420 3.477927 + 16 H 3.201483 2.959215 2.239581 3.442024 3.957097 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403496 0.000000 + 8 C 2.446970 1.389502 0.000000 + 9 H 6.606187 5.966043 5.083169 0.000000 + 10 H 4.235269 3.761362 2.826779 6.560419 0.000000 + 11 H 4.622753 4.478519 3.500804 6.023661 1.769191 + 12 H 3.097593 3.459746 3.120474 4.739862 4.172722 + 13 H 2.232591 3.269295 3.646138 7.529982 3.885626 + 14 H 1.093680 2.172328 3.425057 7.340619 5.273295 + 15 H 2.154614 1.094053 2.142488 6.381068 4.562023 + 16 H 3.434383 2.165088 1.093821 4.798620 3.162506 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344311 0.000000 + 13 H 3.795407 3.040049 0.000000 + 14 H 5.680488 3.898853 2.788349 0.000000 + 15 H 5.469393 4.452979 4.206418 2.484856 0.000000 + 16 H 4.003790 3.955271 4.724499 4.318755 2.477770 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6873037 0.9256628 0.8387845 + Leave Link 202 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4716604857 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071835897 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4644768960 Hartrees. + Leave Link 301 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000145 -0.000026 -0.000342 + Rot= 1.000000 -0.000026 0.000052 0.000006 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.027393 0.003201 0.051086 + Rot= 0.999955 0.003962 -0.008563 -0.001023 Ang= 1.09 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.35D-03 + Max alpha theta= 6.463 degrees. + Max beta theta= 7.496 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627403654 + DIIS: error= 3.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627403654 IErMin= 1 ErrMin= 3.03D-06 + ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 80.105 Goal= 0.100 Shift= 0.000 + Gap= 81.049 Goal= 0.100 Shift= 0.000 + RMSDP=6.76D-07 MaxDP=1.21D-05 OVMax= 2.29D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627407455 Delta-E= -0.000000003801 Rises=F Damp=F + DIIS: error= 6.30D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627407455 IErMin= 2 ErrMin= 6.30D-07 + ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-10 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.823D-01 0.108D+01 + Coeff: -0.823D-01 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.02D-07 MaxDP=4.42D-06 DE=-3.80D-09 OVMax= 1.05D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627407817 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 4.94D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627407817 IErMin= 3 ErrMin= 4.94D-07 + ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 5.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-01 0.377D+00 0.686D+00 + Coeff: -0.631D-01 0.377D+00 0.686D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.73D-08 MaxDP=2.46D-06 DE=-3.62D-10 OVMax= 4.96D-06 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627407919 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 2.54D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627407919 IErMin= 4 ErrMin= 2.54D-07 + ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-11 BMatP= 2.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-01-0.231D+00 0.526D-01 0.116D+01 + Coeff: 0.156D-01-0.231D+00 0.526D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.77D-08 MaxDP=2.35D-06 DE=-1.02D-10 OVMax= 6.18D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627407973 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627407973 IErMin= 5 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-12 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D-02-0.557D-01-0.106D+00-0.342D-01 0.119D+01 + Coeff: 0.980D-02-0.557D-01-0.106D+00-0.342D-01 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.79D-08 MaxDP=1.41D-06 DE=-5.32D-11 OVMax= 3.75D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627407980 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 9.51D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627407980 IErMin= 6 ErrMin= 9.51D-08 + ErrMax= 9.51D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-12 BMatP= 6.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-02 0.534D-01-0.318D-01-0.322D+00 0.210D+00 0.109D+01 + Coeff: -0.242D-02 0.534D-01-0.318D-01-0.322D+00 0.210D+00 0.109D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.14D-08 MaxDP=8.94D-07 DE=-7.73D-12 OVMax= 2.53D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627407980 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.46D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -668.943627407980 IErMin= 7 ErrMin= 3.46D-08 + ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.41D-13 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-02 0.279D-01 0.160D-01-0.798D-01-0.219D+00 0.291D+00 + Coeff-Com: 0.967D+00 + Coeff: -0.294D-02 0.279D-01 0.160D-01-0.798D-01-0.219D+00 0.291D+00 + Coeff: 0.967D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-08 MaxDP=4.46D-07 DE= 0.00D+00 OVMax= 1.07D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627407984 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.64D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627407984 IErMin= 8 ErrMin= 2.64D-08 + ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-13 BMatP= 5.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-03-0.964D-02 0.105D-01 0.709D-01-0.806D-01-0.246D+00 + Coeff-Com: 0.129D+00 0.113D+01 + Coeff: 0.185D-03-0.964D-02 0.105D-01 0.709D-01-0.806D-01-0.246D+00 + Coeff: 0.129D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.65D-09 MaxDP=2.43D-07 DE=-4.09D-12 OVMax= 7.45D-07 + + SCF Done: E(UwB97XD) = -668.943627408 A.U. after 8 cycles + NFock= 8 Conv=0.67D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650252293891D+02 PE=-2.333711655634D+03 EE= 6.192783219410D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 513.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 114.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03796109D-01-4.91010565D-02 1.12971071D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000005182 -0.000008314 0.000012973 + 2 6 0.000015498 0.000005929 -0.000021553 + 3 6 -0.000024029 0.000004500 0.000032672 + 4 6 0.000028001 0.000019115 0.000003616 + 5 6 -0.000046935 0.000001850 0.000006099 + 6 6 0.000030210 0.000004930 -0.000013765 + 7 6 0.000024176 0.000010151 0.000005949 + 8 6 -0.000027964 -0.000018954 -0.000037984 + 9 1 0.000006593 -0.000004782 0.000004781 + 10 1 -0.000008605 -0.000000235 -0.000005127 + 11 1 -0.000008787 0.000003406 -0.000009575 + 12 1 -0.000003972 -0.000006090 0.000007364 + 13 1 0.000007561 -0.000007774 0.000006804 + 14 1 -0.000004026 0.000003191 0.000003591 + 15 1 0.000004198 -0.000007616 0.000000815 + 16 1 0.000002897 0.000000692 0.000003341 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000046935 RMS 0.000015333 + Leave Link 716 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062189 RMS 0.000011667 + Search for a local minimum. + Step number 80 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11667D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 76 + 79 78 80 + ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 + ITU= 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 + ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 + ITU= -1 0 0 -1 0 0 0 1 0 0 1 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00000 0.00000 0.00003 0.00030 0.00147 + Eigenvalues --- 0.00295 0.00666 0.00941 0.01080 0.01843 + Eigenvalues --- 0.01899 0.02314 0.02628 0.03528 0.03986 + Eigenvalues --- 0.07076 0.08119 0.09146 0.09987 0.10445 + Eigenvalues --- 0.10998 0.11140 0.12139 0.13271 0.14348 + Eigenvalues --- 0.14735 0.16923 0.18732 0.22215 0.27199 + Eigenvalues --- 0.28048 0.32785 0.33366 0.34514 0.35608 + Eigenvalues --- 0.38068 0.38279 0.38449 0.38594 0.38817 + Eigenvalues --- 0.39914 0.49471 + RFO step: Lambda=-5.67912740D-05 EMin= 1.02629016D-12 + Quartic linear search produced a step of -0.00972. + Maximum step size ( 0.383) exceeded in Quadratic search. + -- Step size scaled by 0.433 + Iteration 1 RMS(Cart)= 0.17253961 RMS(Int)= 0.02850637 + Iteration 2 RMS(Cart)= 0.18147566 RMS(Int)= 0.01330940 + Iteration 3 RMS(Cart)= 0.04852706 RMS(Int)= 0.00078372 + Iteration 4 RMS(Cart)= 0.00078326 RMS(Int)= 0.00007846 + Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007846 + ITry= 1 IFail=0 DXMaxC= 2.45D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43810 -0.00002 0.00000 0.00878 0.00878 3.44688 + R2 9.47963 -0.00001 0.00001 0.01030 0.01031 9.48993 + R3 2.81390 0.00000 0.00000 -0.00503 -0.00503 2.80888 + R4 2.10336 0.00000 0.00000 -0.00072 -0.00072 2.10264 + R5 2.08081 -0.00001 0.00000 -0.00108 -0.00108 2.07973 + R6 2.79918 0.00001 0.00000 -0.00226 -0.00221 2.79697 + R7 2.80666 0.00002 0.00000 -0.00200 -0.00195 2.80471 + R8 2.78863 -0.00002 0.00000 0.00176 0.00175 2.79038 + R9 2.08098 0.00000 0.00000 0.00049 0.00049 2.08147 + R10 2.80920 0.00002 0.00000 0.00055 0.00051 2.80971 + R11 2.07881 0.00001 0.00000 -0.00039 -0.00039 2.07842 + R12 2.65222 0.00001 0.00000 0.00234 0.00229 2.65451 + R13 2.06676 0.00000 0.00000 -0.00012 -0.00012 2.06664 + R14 2.62578 0.00004 0.00000 -0.00356 -0.00356 2.62222 + R15 2.06746 0.00000 0.00000 -0.00030 -0.00030 2.06716 + R16 2.06702 0.00000 0.00000 0.00011 0.00011 2.06713 + A1 1.73207 -0.00006 0.00000 -0.38196 -0.38196 1.35011 + A2 1.99303 0.00000 0.00000 -0.00683 -0.00685 1.98618 + A3 1.80184 0.00000 0.00000 -0.00719 -0.00721 1.79462 + A4 1.90096 -0.00001 0.00000 0.00424 0.00425 1.90521 + A5 1.95351 0.00001 0.00000 0.00067 0.00063 1.95414 + A6 1.95230 0.00000 0.00000 0.00429 0.00429 1.95659 + A7 1.85135 0.00000 0.00000 0.00488 0.00488 1.85622 + A8 2.13180 0.00002 0.00000 0.00955 0.00918 2.14097 + A9 2.09842 -0.00003 0.00000 0.00522 0.00480 2.10322 + A10 1.97446 0.00001 0.00000 0.00240 0.00221 1.97667 + A11 1.96552 0.00000 0.00000 -0.00259 -0.00250 1.96302 + A12 2.06554 0.00000 0.00000 -0.00097 -0.00104 2.06450 + A13 2.06635 0.00000 0.00000 -0.00448 -0.00456 2.06179 + A14 1.96801 0.00001 0.00000 -0.00137 -0.00138 1.96663 + A15 2.07725 0.00000 0.00000 -0.00167 -0.00168 2.07557 + A16 2.06956 -0.00001 0.00000 -0.00017 -0.00015 2.06941 + A17 2.06882 -0.00001 0.00000 0.00040 0.00037 2.06919 + A18 2.11096 0.00000 0.00000 0.00023 0.00024 2.11120 + A19 2.10121 0.00001 0.00000 -0.00097 -0.00096 2.10025 + A20 2.13545 0.00000 0.00000 -0.00090 -0.00089 2.13455 + A21 2.07202 0.00000 0.00000 0.00012 0.00012 2.07214 + A22 2.07265 0.00000 0.00000 0.00073 0.00073 2.07338 + A23 2.08230 -0.00001 0.00000 -0.00015 -0.00005 2.08224 + A24 2.09043 0.00001 0.00000 -0.00027 -0.00032 2.09012 + A25 2.10988 0.00001 0.00000 0.00045 0.00040 2.11028 + D1 -0.45074 0.00000 0.00001 -0.01063 -0.01059 -0.46133 + D2 -2.57572 -0.00001 0.00001 -0.00282 -0.00284 -2.57857 + D3 1.74547 0.00000 0.00001 -0.00665 -0.00663 1.73883 + D4 2.39183 -0.00001 0.00000 -0.07612 -0.07620 2.31563 + D5 -1.19370 -0.00001 -0.00001 -0.02948 -0.02942 -1.22312 + D6 -1.85216 -0.00001 0.00000 -0.08954 -0.08961 -1.94177 + D7 0.84551 -0.00001 -0.00001 -0.04290 -0.04284 0.80266 + D8 0.22282 0.00000 0.00000 -0.07994 -0.08000 0.14282 + D9 2.92048 0.00000 -0.00001 -0.03330 -0.03323 2.88725 + D10 1.87176 -0.00001 -0.00001 0.04172 0.04172 1.91348 + D11 -1.89637 0.00000 -0.00001 0.02816 0.02819 -1.86818 + D12 -0.85448 0.00000 0.00000 -0.00242 -0.00244 -0.85692 + D13 1.66058 0.00001 -0.00001 -0.01598 -0.01597 1.64461 + D14 -2.27717 0.00000 0.00001 -0.04396 -0.04387 -2.32105 + D15 0.90059 0.00000 0.00001 -0.04491 -0.04485 0.85574 + D16 0.45787 0.00000 0.00001 0.00041 0.00040 0.45827 + D17 -2.64755 0.00000 0.00001 -0.00055 -0.00058 -2.64813 + D18 0.88746 0.00000 0.00000 0.00185 0.00193 0.88939 + D19 -1.65512 0.00000 0.00000 0.00695 0.00700 -1.64812 + D20 -1.62728 -0.00001 0.00000 0.01404 0.01406 -1.61322 + D21 2.11333 -0.00001 0.00000 0.01915 0.01913 2.13246 + D22 -0.52514 0.00000 0.00000 -0.00139 -0.00138 -0.52652 + D23 2.54555 0.00000 0.00001 -0.00694 -0.00694 2.53862 + D24 2.02032 0.00000 0.00001 -0.00704 -0.00700 2.01331 + D25 -1.19217 0.00000 0.00001 -0.01258 -0.01256 -1.20474 + D26 0.12784 0.00000 0.00000 -0.00116 -0.00118 0.12666 + D27 -3.09893 0.00000 0.00000 -0.00180 -0.00181 -3.10074 + D28 -2.94327 0.00000 -0.00001 0.00430 0.00430 -2.93897 + D29 0.11316 0.00000 -0.00001 0.00366 0.00366 0.11682 + D30 -0.09386 0.00000 0.00000 0.00245 0.00244 -0.09142 + D31 3.01114 0.00000 0.00000 0.00341 0.00342 3.01456 + D32 3.13293 0.00000 0.00000 0.00312 0.00310 3.13603 + D33 -0.04525 0.00000 0.00000 0.00407 0.00408 -0.04117 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000012 0.000300 YES + Maximum Displacement 2.447479 0.001800 NO + RMS Displacement 0.396027 0.001200 NO + Predicted change in Energy=-2.432002D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.871873 -1.799592 -0.941998 + 2 6 0 -1.437277 -1.586258 0.164095 + 3 6 0 -0.679106 -0.329835 -0.072427 + 4 6 0 -0.267413 0.573549 1.025337 + 5 6 0 1.190998 0.553866 1.255597 + 6 6 0 1.971308 0.765361 0.007773 + 7 6 0 1.423168 0.327678 -1.209264 + 8 6 0 0.126663 -0.157132 -1.306818 + 9 1 0 -2.349608 3.192048 -0.769362 + 10 1 0 -0.823613 -2.489277 -0.050389 + 11 1 0 -1.769955 -1.678720 1.209071 + 12 1 0 -0.798346 1.531814 1.139636 + 13 1 0 1.599213 -0.119530 2.023436 + 14 1 0 2.917674 1.313257 0.022021 + 15 1 0 2.011414 0.446729 -2.123814 + 16 1 0 -0.317739 -0.380987 -2.280968 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.824012 0.000000 + 3 C 2.779311 1.486394 0.000000 + 4 C 4.035520 2.602900 1.480095 0.000000 + 5 C 5.184122 3.560806 2.458021 1.476607 0.000000 + 6 C 5.562145 4.144032 2.868899 2.466596 1.486835 + 7 C 4.800426 3.705593 2.478766 2.812821 2.486083 + 8 C 3.438312 2.579127 1.484188 2.475508 2.864315 + 9 H 5.021856 4.953373 3.959792 3.796448 4.857608 + 10 H 2.337948 1.112668 2.164384 3.293547 3.876207 + 11 H 2.419903 1.100545 2.156775 2.713690 3.708619 + 12 H 4.441958 3.329007 2.224647 1.101465 2.219756 + 13 H 5.622012 3.850807 3.102839 2.227297 1.099854 + 14 H 6.643645 5.233829 3.955439 3.420320 2.253840 + 15 H 5.503557 4.610969 3.471331 3.889253 3.479222 + 16 H 3.213858 2.946928 2.238495 3.441704 3.956960 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.404708 0.000000 + 8 C 2.445784 1.387618 0.000000 + 9 H 5.016280 4.757307 4.199737 0.000000 + 10 H 4.290412 3.785004 2.814345 5.926469 0.000000 + 11 H 4.627494 4.479958 3.498870 5.289100 1.771667 + 12 H 3.088616 3.449986 3.113410 2.967670 4.193564 + 13 H 2.232573 3.268232 3.641485 5.861695 3.973227 + 14 H 1.093618 2.172780 3.423097 5.648044 5.334954 + 15 H 2.155644 1.093896 2.141125 5.328211 4.577838 + 16 H 3.433976 2.163680 1.093880 4.379501 3.110672 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.355053 0.000000 + 13 H 3.800732 3.042422 0.000000 + 14 H 5.686377 3.886597 2.792289 0.000000 + 15 H 5.470321 4.440976 4.205977 2.485314 0.000000 + 16 H 3.996676 3.948459 4.719212 4.317652 2.476845 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.9094190 0.9370851 0.8411092 + Leave Link 202 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 381.5569987062 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0074016862 Hartrees. + Nuclear repulsion after empirical dispersion term = 381.5495970200 Hartrees. + Leave Link 301 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2736 LenP2D= 8030. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.133036 -0.018089 -0.094326 + Rot= 0.999419 0.021963 0.009752 -0.024152 Ang= 3.90 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.934750722434 + DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.934750722434 IErMin= 1 ErrMin= 4.94D-03 + ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-02 BMatP= 1.54D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 414. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + T= 414. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.43D-04 MaxDP=1.25D-02 OVMax= 2.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942299375353 Delta-E= -0.007548652919 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942299375353 IErMin= 2 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-04 BMatP= 1.54D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D+00 0.122D+01 + Coeff: -0.223D+00 0.122D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + T= 248. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 248. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.38D-04 MaxDP=4.48D-03 DE=-7.55D-03 OVMax= 9.72D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943021001466 Delta-E= -0.000721626112 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943021001466 IErMin= 3 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-05 BMatP= 8.42D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-01-0.300D-01 0.104D+01 + Coeff: -0.150D-01-0.300D-01 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.99D-05 MaxDP=2.28D-03 DE=-7.22D-04 OVMax= 3.03D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943070459396 Delta-E= -0.000049457930 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943070459396 IErMin= 4 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-05 BMatP= 6.48D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.231D+00 0.482D+00 0.716D+00 + Coeff: 0.323D-01-0.231D+00 0.482D+00 0.716D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.15D-05 MaxDP=1.07D-03 DE=-4.95D-05 OVMax= 2.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943086799171 Delta-E= -0.000016339776 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943086799171 IErMin= 5 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-06 BMatP= 3.37D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-01-0.784D-01 0.675D-01 0.249D+00 0.749D+00 + Coeff: 0.129D-01-0.784D-01 0.675D-01 0.249D+00 0.749D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.93D-04 DE=-1.63D-05 OVMax= 7.23D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943089057569 Delta-E= -0.000002258398 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943089057569 IErMin= 6 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-07 BMatP= 4.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-02 0.383D-01-0.135D+00-0.113D+00 0.172D+00 0.104D+01 + Coeff: -0.425D-02 0.383D-01-0.135D+00-0.113D+00 0.172D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.24D-05 MaxDP=3.47D-04 DE=-2.26D-06 OVMax= 8.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943090151453 Delta-E= -0.000001093883 Rises=F Damp=F + DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943090151453 IErMin= 7 ErrMin= 2.94D-05 + ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-07 BMatP= 7.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.559D-03 0.475D-02-0.158D-01-0.151D-01 0.509D-01-0.444D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.559D-03 0.475D-02-0.158D-01-0.151D-01 0.509D-01-0.444D-01 + Coeff: 0.102D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.26D-06 MaxDP=2.52D-04 DE=-1.09D-06 OVMax= 5.73D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943090433505 Delta-E= -0.000000282053 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943090433505 IErMin= 8 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-03-0.264D-02 0.127D-01 0.742D-02 0.538D-01-0.310D+00 + Coeff-Com: 0.612D-01 0.118D+01 + Coeff: 0.224D-03-0.264D-02 0.127D-01 0.742D-02 0.538D-01-0.310D+00 + Coeff: 0.612D-01 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.96D-06 MaxDP=3.34D-04 DE=-2.82D-07 OVMax= 7.54D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943090714601 Delta-E= -0.000000281096 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943090714601 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.05D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-03 0.317D-02-0.195D-01-0.779D-02 0.939D-01 0.989D-01 + Coeff-Com: -0.782D+00 0.155D+00 0.146D+01 + Coeff: -0.180D-03 0.317D-02-0.195D-01-0.779D-02 0.939D-01 0.989D-01 + Coeff: -0.782D+00 0.155D+00 0.146D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.15D-06 MaxDP=4.62D-04 DE=-2.81D-07 OVMax= 1.06D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943090989763 Delta-E= -0.000000275162 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943090989763 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-06 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.497D-03 0.511D-02-0.214D-01-0.140D-01 0.186D-01 0.258D+00 + Coeff-Com: -0.600D+00-0.458D+00 0.169D+01 0.127D+00 + Coeff: -0.497D-03 0.511D-02-0.214D-01-0.140D-01 0.186D-01 0.258D+00 + Coeff: -0.600D+00-0.458D+00 0.169D+01 0.127D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.00D-04 DE=-2.75D-07 OVMax= 2.32D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943091091026 Delta-E= -0.000000101262 Rises=F Damp=F + DIIS: error= 6.06D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943091091026 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-07 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.742D-03 0.726D-02-0.290D-01-0.202D-01 0.114D-01 0.356D+00 + Coeff-Com: -0.589D+00-0.669D+00 0.154D+01-0.665D-01 0.457D+00 + Coeff: -0.742D-03 0.726D-02-0.290D-01-0.202D-01 0.114D-01 0.356D+00 + Coeff: -0.589D+00-0.669D+00 0.154D+01-0.665D-01 0.457D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.07D-06 MaxDP=1.63D-04 DE=-1.01D-07 OVMax= 3.75D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943091185147 Delta-E= -0.000000094121 Rises=F Damp=F + DIIS: error= 6.17D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943091185147 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-07 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-03 0.451D-02-0.180D-01-0.124D-01-0.563D-02 0.258D+00 + Coeff-Com: -0.400D+00-0.565D+00 0.120D+01-0.196D+00 0.405D+00 0.326D+00 + Coeff: -0.465D-03 0.451D-02-0.180D-01-0.124D-01-0.563D-02 0.258D+00 + Coeff: -0.400D+00-0.565D+00 0.120D+01-0.196D+00 0.405D+00 0.326D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-06 MaxDP=8.60D-05 DE=-9.41D-08 OVMax= 1.99D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943091238954 Delta-E= -0.000000053808 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943091238954 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-08 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D-03 0.237D-02-0.617D-02-0.714D-02-0.222D-01 0.896D-01 + Coeff-Com: 0.174D+00-0.308D+00-0.423D+00 0.285D+00-0.530D+00-0.386D+00 + Coeff-Com: 0.213D+01 + Coeff: -0.320D-03 0.237D-02-0.617D-02-0.714D-02-0.222D-01 0.896D-01 + Coeff: 0.174D+00-0.308D+00-0.423D+00 0.285D+00-0.530D+00-0.386D+00 + Coeff: 0.213D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.75D-06 MaxDP=6.22D-04 DE=-5.38D-08 OVMax= 1.43D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943091548175 Delta-E= -0.000000309221 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943091548175 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.716D-05-0.248D-03 0.161D-02 0.720D-03-0.133D-01-0.385D-02 + Coeff-Com: 0.163D+00-0.110D+00-0.490D+00 0.154D+00-0.288D+00-0.763D+00 + Coeff-Com: 0.208D+01 0.274D+00 + Coeff: 0.716D-05-0.248D-03 0.161D-02 0.720D-03-0.133D-01-0.385D-02 + Coeff: 0.163D+00-0.110D+00-0.490D+00 0.154D+00-0.288D+00-0.763D+00 + Coeff: 0.208D+01 0.274D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.44D-04 DE=-3.09D-07 OVMax= 3.30D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943091613331 Delta-E= -0.000000065155 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943091613331 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-06 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.613D-04 0.359D-03-0.439D-03-0.110D-02-0.226D-01 0.392D-01 + Coeff-Com: 0.176D+00-0.223D+00-0.429D+00-0.395D-01-0.226D-01-0.659D+00 + Coeff-Com: 0.185D+01 0.124D+00 0.207D+00 + Coeff: -0.613D-04 0.359D-03-0.439D-03-0.110D-02-0.226D-01 0.392D-01 + Coeff: 0.176D+00-0.223D+00-0.429D+00-0.395D-01-0.226D-01-0.659D+00 + Coeff: 0.185D+01 0.124D+00 0.207D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.87D-05 DE=-6.52D-08 OVMax= 1.58D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943091657227 Delta-E= -0.000000043897 Rises=F Damp=F + DIIS: error= 6.67D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943091657227 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D-05-0.127D-03 0.533D-03 0.581D-03-0.170D-01 0.248D-01 + Coeff-Com: 0.125D+00-0.167D+00-0.294D+00-0.181D+00 0.458D+00-0.731D+00 + Coeff-Com: 0.124D+01-0.390D+00 0.353D+00 0.574D+00 + Coeff: 0.865D-05-0.127D-03 0.533D-03 0.581D-03-0.170D-01 0.248D-01 + Coeff: 0.125D+00-0.167D+00-0.294D+00-0.181D+00 0.458D+00-0.731D+00 + Coeff: 0.124D+01-0.390D+00 0.353D+00 0.574D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.11D-04 DE=-4.39D-08 OVMax= 2.55D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943091715527 Delta-E= -0.000000058300 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943091715527 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-04 0.425D-03-0.258D-02-0.256D-03-0.279D-01 0.973D-01 + Coeff-Com: 0.589D-01-0.264D+00 0.448D+00-0.126D+01 0.449D+01-0.537D+00 + Coeff-Com: -0.446D+01-0.410D+01 0.139D+01 0.336D+01 0.180D+01 + Coeff: -0.239D-04 0.425D-03-0.258D-02-0.256D-03-0.279D-01 0.973D-01 + Coeff: 0.589D-01-0.264D+00 0.448D+00-0.126D+01 0.449D+01-0.537D+00 + Coeff: -0.446D+01-0.410D+01 0.139D+01 0.336D+01 0.180D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.65D-05 MaxDP=1.35D-03 DE=-5.83D-08 OVMax= 3.11D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943092258028 Delta-E= -0.000000542501 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943092258028 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-03 0.397D-02-0.174D-01-0.106D-01-0.810D-01 0.453D+00 + Coeff-Com: -0.436D+00-0.125D+01 0.198D+01-0.167D+01 0.464D+01 0.308D+01 + Coeff-Com: -0.710D+01-0.106D+01 0.370D+00-0.522D+00 0.183D+00 0.244D+01 + Coeff: -0.384D-03 0.397D-02-0.174D-01-0.106D-01-0.810D-01 0.453D+00 + Coeff: -0.436D+00-0.125D+01 0.198D+01-0.167D+01 0.464D+01 0.308D+01 + Coeff: -0.710D+01-0.106D+01 0.370D+00-0.522D+00 0.183D+00 0.244D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.19D-05 MaxDP=1.79D-03 DE=-5.43D-07 OVMax= 4.13D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943092837129 Delta-E= -0.000000579101 Rises=F Damp=F + DIIS: error= 5.04D-05 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943092837129 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-04-0.182D-03-0.868D-03 0.160D-02-0.267D-01 0.938D-01 + Coeff-Com: -0.146D+00-0.189D+00 0.993D+00-0.121D+01 0.398D+01 0.109D+01 + Coeff-Com: -0.636D+01-0.179D+01 0.982D+00 0.507D+00 0.675D+00 0.167D+01 + Coeff-Com: 0.733D+00 + Coeff: 0.457D-04-0.182D-03-0.868D-03 0.160D-02-0.267D-01 0.938D-01 + Coeff: -0.146D+00-0.189D+00 0.993D+00-0.121D+01 0.398D+01 0.109D+01 + Coeff: -0.636D+01-0.179D+01 0.982D+00 0.507D+00 0.675D+00 0.167D+01 + Coeff: 0.733D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.85D-05 MaxDP=2.33D-03 DE=-5.79D-07 OVMax= 5.36D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943093275494 Delta-E= -0.000000438365 Rises=F Damp=F + DIIS: error= 5.52D-05 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093275494 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.974D-04 0.110D-02-0.547D-02-0.239D-02 0.989D-03 0.859D-01 + Coeff-Com: -0.285D+00-0.113D+00 0.735D+00-0.417D-01 0.221D+00 0.143D+01 + Coeff-Com: -0.223D+01 0.207D+00-0.978D-01-0.636D+00-0.719D-01 0.143D+01 + Coeff-Com: -0.864D+00 0.123D+01 + Coeff: -0.974D-04 0.110D-02-0.547D-02-0.239D-02 0.989D-03 0.859D-01 + Coeff: -0.285D+00-0.113D+00 0.735D+00-0.417D-01 0.221D+00 0.143D+01 + Coeff: -0.223D+01 0.207D+00-0.978D-01-0.636D+00-0.719D-01 0.143D+01 + Coeff: -0.864D+00 0.123D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.48D-04 DE=-4.38D-07 OVMax= 8.02D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -668.943093328403 Delta-E= -0.000000052909 Rises=F Damp=F + DIIS: error= 3.51D-05 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093328403 IErMin=17 ErrMin= 2.24D-05 + ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-03-0.190D-02-0.131D-02 0.384D-01-0.480D-01-0.277D+00 + Coeff-Com: 0.236D+00-0.822D-01 0.130D+01-0.472D+01 0.212D+01 0.313D+01 + Coeff-Com: 0.274D+01-0.141D+01-0.240D+01-0.947D+00 0.620D+00-0.125D+01 + Coeff-Com: -0.177D+00 0.213D+01 + Coeff: 0.219D-03-0.190D-02-0.131D-02 0.384D-01-0.480D-01-0.277D+00 + Coeff: 0.236D+00-0.822D-01 0.130D+01-0.472D+01 0.212D+01 0.313D+01 + Coeff: 0.274D+01-0.141D+01-0.240D+01-0.947D+00 0.620D+00-0.125D+01 + Coeff: -0.177D+00 0.213D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.26D-03 DE=-5.29D-08 OVMax= 2.90D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -668.943093411016 Delta-E= -0.000000082613 Rises=F Damp=F + DIIS: error= 5.56D-05 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093411016 IErMin=16 ErrMin= 2.24D-05 + ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-04-0.405D-03 0.297D-01-0.652D-01-0.140D+00 0.287D+00 + Coeff-Com: -0.990D-01 0.577D+00-0.304D+01 0.246D+01 0.697D+00 0.122D+01 + Coeff-Com: -0.807D+00-0.133D+01-0.184D+00 0.563D+00-0.296D+00 0.663D-01 + Coeff-Com: 0.139D+00 0.932D+00 + Coeff: 0.209D-04-0.405D-03 0.297D-01-0.652D-01-0.140D+00 0.287D+00 + Coeff: -0.990D-01 0.577D+00-0.304D+01 0.246D+01 0.697D+00 0.122D+01 + Coeff: -0.807D+00-0.133D+01-0.184D+00 0.563D+00-0.296D+00 0.663D-01 + Coeff: 0.139D+00 0.932D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.00D-04 DE=-8.26D-08 OVMax= 2.29D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -668.943093422173 Delta-E= -0.000000011158 Rises=F Damp=F + DIIS: error= 5.61D-05 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093422173 IErMin=15 ErrMin= 2.24D-05 + ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.143D-01-0.322D-01-0.972D-01 0.187D+00 0.842D-01 + Coeff-Com: -0.963D-02-0.205D+01 0.279D+01-0.638D+00 0.717D+00-0.532D+00 + Coeff-Com: -0.950D+00 0.966D-01 0.564D+00 0.195D-01 0.953D-01-0.524D+00 + Coeff-Com: 0.225D+00 0.104D+01 + Coeff: -0.451D-03 0.143D-01-0.322D-01-0.972D-01 0.187D+00 0.842D-01 + Coeff: -0.963D-02-0.205D+01 0.279D+01-0.638D+00 0.717D+00-0.532D+00 + Coeff: -0.950D+00 0.966D-01 0.564D+00 0.195D-01 0.953D-01-0.524D+00 + Coeff: 0.225D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.84D-07 MaxDP=6.20D-05 DE=-1.12D-08 OVMax= 1.41D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -668.943093430976 Delta-E= -0.000000008803 Rises=F Damp=F + DIIS: error= 6.41D-05 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093430976 IErMin=14 ErrMin= 2.24D-05 + ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-01-0.351D-01-0.103D+00 0.196D+00 0.914D-01-0.139D-01 + Coeff-Com: -0.201D+01 0.282D+01-0.752D+00 0.653D+00-0.513D+00-0.907D+00 + Coeff-Com: 0.126D+00 0.568D+00 0.426D-01 0.974D-01-0.561D+00 0.244D+00 + Coeff-Com: 0.108D+01-0.427D-01 + Coeff: 0.157D-01-0.351D-01-0.103D+00 0.196D+00 0.914D-01-0.139D-01 + Coeff: -0.201D+01 0.282D+01-0.752D+00 0.653D+00-0.513D+00-0.907D+00 + Coeff: 0.126D+00 0.568D+00 0.426D-01 0.974D-01-0.561D+00 0.244D+00 + Coeff: 0.108D+01-0.427D-01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.20D-08 MaxDP=3.01D-06 DE=-8.80D-09 OVMax= 6.94D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -668.943093429815 Delta-E= 0.000000001161 Rises=F Damp=F + DIIS: error= 6.75D-05 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093430976 IErMin=13 ErrMin= 2.24D-05 + ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D-02-0.953D-01 0.459D-01 0.252D+00-0.276D+00-0.143D+01 + Coeff-Com: 0.244D+01-0.770D+00 0.813D+00-0.500D+00-0.950D+00-0.119D-01 + Coeff-Com: 0.626D+00 0.131D-01 0.468D-01-0.371D+00 0.995D-02 0.718D+00 + Coeff-Com: 0.147D+01-0.104D+01 + Coeff: 0.639D-02-0.953D-01 0.459D-01 0.252D+00-0.276D+00-0.143D+01 + Coeff: 0.244D+01-0.770D+00 0.813D+00-0.500D+00-0.950D+00-0.119D-01 + Coeff: 0.626D+00 0.131D-01 0.468D-01-0.371D+00 0.995D-02 0.718D+00 + Coeff: 0.147D+01-0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-07 MaxDP=1.32D-05 DE= 1.16D-09 OVMax= 3.11D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -668.943093440947 Delta-E= -0.000000011132 Rises=F Damp=F + DIIS: error= 3.01D-05 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093440947 IErMin=12 ErrMin= 2.24D-05 + ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.31D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-01 0.290D-01 0.138D+00-0.253D-01-0.564D+00 0.141D+01 + Coeff-Com: -0.986D+00 0.598D+00-0.449D+00-0.400D+00-0.700D-01 0.457D+00 + Coeff-Com: 0.850D-01-0.268D+00 0.121D-01 0.328D+00-0.556D-01 0.604D+00 + Coeff-Com: -0.692D+00 0.907D+00 + Coeff: -0.537D-01 0.290D-01 0.138D+00-0.253D-01-0.564D+00 0.141D+01 + Coeff: -0.986D+00 0.598D+00-0.449D+00-0.400D+00-0.700D-01 0.457D+00 + Coeff: 0.850D-01-0.268D+00 0.121D-01 0.328D+00-0.556D-01 0.604D+00 + Coeff: -0.692D+00 0.907D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.90D-07 MaxDP=4.80D-05 DE=-1.11D-08 OVMax= 1.10D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -668.943093443283 Delta-E= -0.000000002336 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093443283 IErMin=11 ErrMin= 2.24D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-01 0.379D-01-0.442D-02 0.302D-01 0.866D+00-0.121D+01 + Coeff-Com: 0.233D+00-0.281D+00 0.114D-01 0.171D-01 0.340D+00 0.185D+00 + Coeff-Com: -0.355D+00 0.202D-02 0.485D+00-0.371D+00 0.744D+00-0.110D+01 + Coeff-Com: 0.710D+00 0.645D+00 + Coeff: 0.141D-01 0.379D-01-0.442D-02 0.302D-01 0.866D+00-0.121D+01 + Coeff: 0.233D+00-0.281D+00 0.114D-01 0.171D-01 0.340D+00 0.185D+00 + Coeff: -0.355D+00 0.202D-02 0.485D+00-0.371D+00 0.744D+00-0.110D+01 + Coeff: 0.710D+00 0.645D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.06D-05 DE=-2.34D-09 OVMax= 2.49D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -668.943093446663 Delta-E= -0.000000003379 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093446663 IErMin=20 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-01-0.390D-01 0.156D+00 0.390D+00-0.761D+00-0.353D-02 + Coeff-Com: -0.320D-02-0.760D-01 0.544D-01 0.248D+00 0.183D+00-0.194D+00 + Coeff-Com: -0.177D+00 0.631D+00-0.264D+00 0.168D+01-0.200D+01 0.820D+00 + Coeff-Com: -0.194D+01 0.224D+01 + Coeff: 0.541D-01-0.390D-01 0.156D+00 0.390D+00-0.761D+00-0.353D-02 + Coeff: -0.320D-02-0.760D-01 0.544D-01 0.248D+00 0.183D+00-0.194D+00 + Coeff: -0.177D+00 0.631D+00-0.264D+00 0.168D+01-0.200D+01 0.820D+00 + Coeff: -0.194D+01 0.224D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.43D-07 MaxDP=6.19D-06 DE=-3.38D-09 OVMax= 1.20D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -668.943093448664 Delta-E= -0.000000002002 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093448664 IErMin=19 ErrMin= 1.39D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-08 BMatP= 2.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.696D-01 0.326D-01 0.116D+00-0.301D+00 0.674D-01 0.221D-01 + Coeff-Com: -0.619D-01 0.346D-01 0.597D-01-0.372D-01-0.108D+00 0.832D-01 + Coeff-Com: 0.265D+00-0.441D+00 0.127D+01-0.128D+01 0.464D+00-0.554D+00 + Coeff-Com: 0.196D+00 0.110D+01 + Coeff: 0.696D-01 0.326D-01 0.116D+00-0.301D+00 0.674D-01 0.221D-01 + Coeff: -0.619D-01 0.346D-01 0.597D-01-0.372D-01-0.108D+00 0.832D-01 + Coeff: 0.265D+00-0.441D+00 0.127D+01-0.128D+01 0.464D+00-0.554D+00 + Coeff: 0.196D+00 0.110D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.09D-05 DE=-2.00D-09 OVMax= 2.58D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -668.943093447615 Delta-E= 0.000000001049 Rises=F Damp=F + DIIS: error= 4.55D-05 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093448664 IErMin=18 ErrMin= 1.39D-05 + ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-07 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.274D+00 0.278D+00-0.272D+00-0.213D+00 0.444D+00 + Coeff-Com: -0.256D-01 0.289D-01-0.505D-01 0.116D+00-0.175D+00-0.395D-01 + Coeff-Com: 0.585D-01 0.539D+00-0.582D+00 0.719D-01 0.916D-01-0.346D+00 + Coeff-Com: 0.239D+00 0.104D+01 + Coeff: 0.735D-01-0.274D+00 0.278D+00-0.272D+00-0.213D+00 0.444D+00 + Coeff: -0.256D-01 0.289D-01-0.505D-01 0.116D+00-0.175D+00-0.395D-01 + Coeff: 0.585D-01 0.539D+00-0.582D+00 0.719D-01 0.916D-01-0.346D+00 + Coeff: 0.239D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.38D-07 MaxDP=1.81D-05 DE= 1.05D-09 OVMax= 4.13D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -668.943093448168 Delta-E= -0.000000000554 Rises=F Damp=F + DIIS: error= 3.81D-05 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -668.943093448664 IErMin=17 ErrMin= 1.39D-05 + ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-07 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.270D+00-0.251D+00-0.881D-01 0.226D+00 0.148D-01 + Coeff-Com: 0.195D-01-0.427D-01 0.811D-01-0.960D-01 0.442D-01 0.473D-01 + Coeff-Com: 0.258D+00-0.291D+00-0.473D-01 0.124D-01-0.206D+00 0.309D+00 + Coeff-Com: 0.490D+00 0.417D+00 + Coeff: -0.169D+00 0.270D+00-0.251D+00-0.881D-01 0.226D+00 0.148D-01 + Coeff: 0.195D-01-0.427D-01 0.811D-01-0.960D-01 0.442D-01 0.473D-01 + Coeff: 0.258D+00-0.291D+00-0.473D-01 0.124D-01-0.206D+00 0.309D+00 + Coeff: 0.490D+00 0.417D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.47D-08 MaxDP=3.26D-06 DE=-5.54D-10 OVMax= 8.36D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -668.943093450183 Delta-E= -0.000000002015 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450183 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-01-0.676D-01-0.176D-01 0.922D-01 0.683D-02-0.299D-01 + Coeff-Com: -0.133D-01 0.773D-02 0.788D-02 0.227D-01-0.568D-01-0.308D-01 + Coeff-Com: 0.230D-01-0.801D-01 0.191D+00-0.647D-01 0.405D-01-0.133D-01 + Coeff-Com: 0.179D+00 0.789D+00 + Coeff: 0.150D-01-0.676D-01-0.176D-01 0.922D-01 0.683D-02-0.299D-01 + Coeff: -0.133D-01 0.773D-02 0.788D-02 0.227D-01-0.568D-01-0.308D-01 + Coeff: 0.230D-01-0.801D-01 0.191D+00-0.647D-01 0.405D-01-0.133D-01 + Coeff: 0.179D+00 0.789D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-08 MaxDP=1.08D-06 DE=-2.01D-09 OVMax= 2.54D-06 + + Cycle 33 Pass 1 IDiag 1: + E= -668.943093450209 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450209 IErMin=20 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-10 BMatP= 1.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-01-0.378D-02 0.378D-01 0.333D-02-0.179D-01-0.316D-02 + Coeff-Com: -0.292D-03 0.971D-02 0.186D-02-0.358D-01-0.507D-03-0.413D-03 + Coeff-Com: -0.109D-01 0.945D-01-0.464D-01 0.519D-02 0.400D-01-0.936D-01 + Coeff-Com: 0.129D+00 0.914D+00 + Coeff: -0.222D-01-0.378D-02 0.378D-01 0.333D-02-0.179D-01-0.316D-02 + Coeff: -0.292D-03 0.971D-02 0.186D-02-0.358D-01-0.507D-03-0.413D-03 + Coeff: -0.109D-01 0.945D-01-0.464D-01 0.519D-02 0.400D-01-0.936D-01 + Coeff: 0.129D+00 0.914D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.66D-08 MaxDP=1.29D-06 DE=-2.57D-11 OVMax= 2.89D-06 + + Cycle 34 Pass 1 IDiag 1: + E= -668.943093450212 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450212 IErMin=20 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-10 BMatP= 8.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-02-0.635D-02 0.359D-02-0.582D-03 0.658D-03 0.443D-02 + Coeff-Com: -0.128D-01 0.414D-02 0.767D-02-0.723D-02 0.457D-02-0.122D-01 + Coeff-Com: 0.192D-01 0.113D-01 0.846D-02 0.171D-01-0.575D-01 0.270D-02 + Coeff-Com: 0.109D+00 0.900D+00 + Coeff: 0.411D-02-0.635D-02 0.359D-02-0.582D-03 0.658D-03 0.443D-02 + Coeff: -0.128D-01 0.414D-02 0.767D-02-0.723D-02 0.457D-02-0.122D-01 + Coeff: 0.192D-01 0.113D-01 0.846D-02 0.171D-01-0.575D-01 0.270D-02 + Coeff: 0.109D+00 0.900D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.45D-08 MaxDP=5.50D-07 DE=-2.96D-12 OVMax= 1.39D-06 + + Cycle 35 Pass 1 IDiag 1: + E= -668.943093450207 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 4.72D-06 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093450212 IErMin=19 ErrMin= 1.97D-06 + ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-09 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-03 0.290D-03-0.489D-04 0.820D-03 0.300D-02-0.485D-02 + Coeff-Com: -0.179D-02 0.101D-01 0.544D-03-0.353D-02 0.446D-02-0.276D-01 + Coeff-Com: 0.994D-02 0.208D-01-0.126D-01-0.544D-01-0.419D-01-0.101D+00 + Coeff-Com: 0.636D+00 0.562D+00 + Coeff: -0.542D-03 0.290D-03-0.489D-04 0.820D-03 0.300D-02-0.485D-02 + Coeff: -0.179D-02 0.101D-01 0.544D-03-0.353D-02 0.446D-02-0.276D-01 + Coeff: 0.994D-02 0.208D-01-0.126D-01-0.544D-01-0.419D-01-0.101D+00 + Coeff: 0.636D+00 0.562D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.04D-09 MaxDP=2.96D-07 DE= 4.55D-12 OVMax= 5.91D-07 + + SCF Done: E(UwB97XD) = -668.943093450 A.U. after 35 cycles + NFock= 35 Conv=0.60D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650314677311D+02 PE=-2.335893674835D+03 EE= 6.203695166334D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0258, after 12.0001 + Leave Link 502 at Sun Aug 11 02:14:10 2024, MaxMem= 4294967296 cpu: 3426.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:14:10 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2736 LenP2D= 8030. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:14:11 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:14:11 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 203.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.98306928D-01-6.85502425D-03 1.21304097D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000127201 -0.000119577 0.000547865 + 2 6 -0.000116766 -0.000219332 -0.001063401 + 3 6 -0.000074368 -0.000091244 -0.000024833 + 4 6 0.000699975 0.000497719 0.000464196 + 5 6 -0.000338410 0.000041452 -0.000019212 + 6 6 0.000115268 0.000088465 0.000161544 + 7 6 0.000311817 0.000085701 -0.000126474 + 8 6 -0.000398383 -0.000386500 -0.000227608 + 9 1 -0.000348360 0.000410749 -0.000304497 + 10 1 -0.000006054 0.000078964 0.000177443 + 11 1 -0.000304058 0.000004887 0.000069794 + 12 1 0.000150893 -0.000448157 0.000244082 + 13 1 0.000092907 -0.000062125 0.000110050 + 14 1 0.000020977 0.000076578 0.000075464 + 15 1 0.000093036 -0.000056689 -0.000053848 + 16 1 -0.000025677 0.000099108 -0.000030565 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001063401 RMS 0.000288639 + Leave Link 716 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004748092 RMS 0.000693961 + Search for a local minimum. + Step number 81 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .69396D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 53 55 69 70 71 + 72 73 74 76 78 + 80 81 + DE= 5.34D-04 DEPred=-2.43D-05 R=-2.20D+01 + Trust test=-2.20D+01 RLast= 4.22D-01 DXMaxT set to 1.92D-01 + ITU= -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 + ITU= 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 + ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 + ITU= 0 -1 0 0 -1 0 0 0 1 0 0 1 0 0 0 + Eigenvalues --- 0.00000 0.00000 0.00003 0.00134 0.00273 + Eigenvalues --- 0.00653 0.00892 0.01073 0.01194 0.01797 + Eigenvalues --- 0.01891 0.02275 0.02629 0.03519 0.03949 + Eigenvalues --- 0.07074 0.08076 0.08928 0.09986 0.10445 + Eigenvalues --- 0.10974 0.11142 0.11917 0.13325 0.14425 + Eigenvalues --- 0.14644 0.17002 0.18736 0.22148 0.27204 + Eigenvalues --- 0.27889 0.32777 0.33338 0.34503 0.35583 + Eigenvalues --- 0.37896 0.38281 0.38421 0.38594 0.38719 + Eigenvalues --- 0.39899 0.49371 + Eigenvalue 1 is 1.86D-12 Eigenvector: + R2 D2 D3 D1 A1 + 1 -0.67737 0.42698 0.42414 0.41565 0.04878 + D15 D5 D17 D31 D21 + 1 -0.02457 0.02194 -0.01791 0.01699 0.01535 + Eigenvalue 2 is 3.55D-09 Eigenvector: + D6 D8 D4 D15 D14 + 1 0.43878 0.41375 0.39725 0.30250 0.29231 + D10 A1 D21 D11 D7 + 1 -0.28276 -0.18127 -0.17708 -0.17425 0.13864 + Eigenvalue 3 is 3.36D-05 Eigenvector: + R2 D2 D3 D1 A1 + 1 -0.72602 -0.39403 -0.39214 -0.37891 0.06444 + D17 D31 D7 D4 D10 + 1 0.04669 -0.03620 0.03581 -0.03387 0.03239 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 + RFO step: Lambda=-2.36578061D-04. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.5118504684D-02 NUsed= 2 EDIIS=F + DidBck=T Rises=T RFO-DIIS coefs: 0.01280 0.98720 + Iteration 1 RMS(Cart)= 0.19438447 RMS(Int)= 0.02885919 + Iteration 2 RMS(Cart)= 0.20196530 RMS(Int)= 0.01394976 + Iteration 3 RMS(Cart)= 0.01309981 RMS(Int)= 0.00014712 + Iteration 4 RMS(Cart)= 0.00005763 RMS(Int)= 0.00014656 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014656 + ITry= 1 IFail=0 DXMaxC= 2.52D+00 DCOld= 1.00D+10 DXMaxT= 1.92D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44688 -0.00001 -0.00867 -0.00243 -0.01110 3.43579 + R2 9.48993 0.00036 -0.01018 -0.01000 -0.02018 9.46976 + R3 2.80888 0.00011 0.00496 0.00128 0.00625 2.81512 + R4 2.10264 -0.00010 0.00071 0.00016 0.00087 2.10351 + R5 2.07973 0.00016 0.00107 0.00003 0.00110 2.08083 + R6 2.79697 0.00070 0.00218 0.00195 0.00422 2.80120 + R7 2.80471 0.00015 0.00193 0.00039 0.00240 2.80711 + R8 2.79038 -0.00022 -0.00173 -0.00253 -0.00425 2.78613 + R9 2.08147 -0.00044 -0.00048 -0.00067 -0.00115 2.08032 + R10 2.80971 0.00007 -0.00050 -0.00037 -0.00096 2.80875 + R11 2.07842 0.00015 0.00038 0.00052 0.00091 2.07933 + R12 2.65451 0.00038 -0.00226 -0.00095 -0.00331 2.65120 + R13 2.06664 0.00006 0.00011 -0.00013 -0.00001 2.06663 + R14 2.62222 0.00058 0.00352 0.00219 0.00569 2.62790 + R15 2.06716 0.00009 0.00029 -0.00004 0.00025 2.06742 + R16 2.06713 0.00002 -0.00011 -0.00052 -0.00063 2.06650 + A1 1.35011 0.00475 0.37707 -0.01758 0.35949 1.70960 + A2 1.98618 0.00272 0.00676 0.00464 0.01139 1.99757 + A3 1.79462 -0.00089 0.00712 0.00124 0.00834 1.80296 + A4 1.90521 -0.00099 -0.00419 -0.00445 -0.00863 1.89658 + A5 1.95414 -0.00058 -0.00062 -0.00028 -0.00094 1.95319 + A6 1.95659 -0.00060 -0.00423 -0.00040 -0.00462 1.95197 + A7 1.85622 0.00017 -0.00481 -0.00106 -0.00587 1.85035 + A8 2.14097 -0.00050 -0.00906 -0.00493 -0.01471 2.12626 + A9 2.10322 0.00033 -0.00473 -0.00524 -0.01072 2.09250 + A10 1.97667 0.00009 -0.00218 -0.00044 -0.00298 1.97369 + A11 1.96302 0.00004 0.00247 0.00097 0.00359 1.96661 + A12 2.06450 0.00009 0.00103 0.00242 0.00327 2.06778 + A13 2.06179 -0.00005 0.00451 0.00475 0.00907 2.07086 + A14 1.96663 0.00007 0.00136 0.00103 0.00238 1.96901 + A15 2.07557 0.00006 0.00166 0.00308 0.00470 2.08027 + A16 2.06941 -0.00011 0.00015 0.00044 0.00058 2.06999 + A17 2.06919 0.00004 -0.00037 -0.00008 -0.00052 2.06867 + A18 2.11120 -0.00010 -0.00023 -0.00066 -0.00088 2.11032 + A19 2.10025 0.00006 0.00095 0.00110 0.00207 2.10232 + A20 2.13455 0.00000 0.00088 0.00056 0.00146 2.13601 + A21 2.07214 -0.00002 -0.00012 -0.00032 -0.00045 2.07169 + A22 2.07338 0.00002 -0.00072 -0.00004 -0.00077 2.07261 + A23 2.08224 -0.00018 0.00005 -0.00084 -0.00059 2.08165 + A24 2.09012 0.00011 0.00031 0.00145 0.00166 2.09178 + A25 2.11028 0.00007 -0.00039 -0.00066 -0.00116 2.10912 + D1 -0.46133 -0.00007 0.01046 -0.02483 -0.01434 -0.47568 + D2 -2.57857 -0.00023 0.00281 -0.02778 -0.02500 -2.60357 + D3 1.73883 0.00039 0.00655 -0.02542 -0.01888 1.71996 + D4 2.31563 0.00038 0.07522 0.03715 0.11221 2.42784 + D5 -1.22312 0.00013 0.02905 0.00463 0.03382 -1.18930 + D6 -1.94177 0.00065 0.08847 0.04163 0.12995 -1.81182 + D7 0.80266 0.00039 0.04229 0.00911 0.05156 0.85422 + D8 0.14282 0.00004 0.07898 0.03980 0.11863 0.26145 + D9 2.88725 -0.00021 0.03281 0.00727 0.04024 2.92749 + D10 1.91348 -0.00009 -0.04118 -0.03046 -0.07170 1.84178 + D11 -1.86818 0.00002 -0.02783 -0.01700 -0.04481 -1.91299 + D12 -0.85692 0.00008 0.00241 0.00085 0.00324 -0.85369 + D13 1.64461 0.00019 0.01577 0.01431 0.03013 1.67473 + D14 -2.32105 0.00018 0.04331 0.03113 0.07452 -2.24653 + D15 0.85574 0.00024 0.04428 0.03290 0.07723 0.93297 + D16 0.45827 -0.00018 -0.00040 0.00061 0.00020 0.45847 + D17 -2.64813 -0.00012 0.00057 0.00238 0.00291 -2.64522 + D18 0.88939 -0.00001 -0.00190 -0.00152 -0.00327 0.88612 + D19 -1.64812 0.00000 -0.00691 -0.00872 -0.01554 -1.66366 + D20 -1.61322 -0.00018 -0.01388 -0.01403 -0.02789 -1.64112 + D21 2.13246 -0.00016 -0.01889 -0.02123 -0.04016 2.09229 + D22 -0.52652 -0.00012 0.00136 0.00094 0.00232 -0.52420 + D23 2.53862 -0.00006 0.00685 0.00636 0.01320 2.55181 + D24 2.01331 -0.00007 0.00691 0.00911 0.01606 2.02938 + D25 -1.20474 -0.00001 0.01240 0.01453 0.02694 -1.17780 + D26 0.12666 0.00004 0.00116 0.00070 0.00184 0.12850 + D27 -3.10074 0.00008 0.00179 0.00341 0.00518 -3.09556 + D28 -2.93897 -0.00001 -0.00424 -0.00461 -0.00886 -2.94783 + D29 0.11682 0.00002 -0.00361 -0.00190 -0.00551 0.11130 + D30 -0.09142 0.00004 -0.00241 -0.00203 -0.00447 -0.09589 + D31 3.01456 -0.00002 -0.00337 -0.00378 -0.00715 3.00741 + D32 3.13603 0.00001 -0.00307 -0.00473 -0.00783 3.12820 + D33 -0.04117 -0.00005 -0.00403 -0.00648 -0.01051 -0.05168 + Item Value Threshold Converged? + Maximum Force 0.004748 0.000450 NO + RMS Force 0.000694 0.000300 NO + Maximum Displacement 2.520567 0.001800 NO + RMS Displacement 0.397793 0.001200 NO + Predicted change in Energy=-9.750707D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.868098 -1.603276 -0.928496 + 2 6 0 -1.428432 -1.474029 0.174359 + 3 6 0 -0.627045 -0.230542 -0.000921 + 4 6 0 -0.077476 0.514896 1.156488 + 5 6 0 1.376752 0.329587 1.313370 + 6 6 0 2.128631 0.579844 0.055907 + 7 6 0 1.493566 0.319185 -1.167625 + 8 6 0 0.147219 -0.018851 -1.250837 + 9 1 0 -3.683435 3.297813 -1.581540 + 10 1 0 -0.838002 -2.386202 -0.067270 + 11 1 0 -1.768674 -1.598928 1.214126 + 12 1 0 -0.514756 1.493943 1.405759 + 13 1 0 1.747957 -0.442077 2.004366 + 14 1 0 3.131352 1.015782 0.078158 + 15 1 0 2.058829 0.460668 -2.093563 + 16 1 0 -0.352879 -0.094843 -2.220357 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.818139 0.000000 + 3 C 2.786954 1.489700 0.000000 + 4 C 4.076932 2.597206 1.482329 0.000000 + 5 C 5.175005 3.524122 2.460957 1.474358 0.000000 + 6 C 5.540971 4.109151 2.872926 2.466253 1.486326 + 7 C 4.772541 3.681659 2.482013 2.812113 2.483765 + 8 C 3.421468 2.575152 1.485459 2.476003 2.865017 + 9 H 5.011179 5.562256 4.928403 5.314543 6.541893 + 10 H 2.340079 1.113127 2.166974 3.239190 3.766539 + 11 H 2.408232 1.101126 2.156882 2.707715 3.690898 + 12 H 4.536489 3.340660 2.228275 1.100856 2.223075 + 13 H 5.590887 3.808319 3.115535 2.228654 1.100334 + 14 H 6.623158 5.196157 3.960446 3.422026 2.252828 + 15 H 5.467345 4.587758 3.474312 3.889675 3.477011 + 16 H 3.204778 2.965406 2.240419 3.442487 3.957145 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.402954 0.000000 + 8 C 2.447857 1.390627 0.000000 + 9 H 6.621835 5.987061 5.077749 0.000000 + 10 H 4.196846 3.737126 2.824154 6.534334 0.000000 + 11 H 4.612755 4.471477 3.499048 5.954841 1.768595 + 12 H 3.105668 3.469254 3.127981 4.713643 4.162912 + 13 H 2.232875 3.271966 3.652099 7.506365 3.841677 + 14 H 1.093612 2.172456 3.426623 7.375879 5.229763 + 15 H 2.153902 1.094030 2.143450 6.425352 4.538961 + 16 H 3.434308 2.165416 1.093546 4.796958 3.181423 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.342886 0.000000 + 13 H 3.785429 3.037494 0.000000 + 14 H 5.668985 3.909638 2.783777 0.000000 + 15 H 5.461916 4.465003 4.207685 2.484920 0.000000 + 16 H 4.007795 3.962217 4.731001 4.319321 2.478106 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6798195 0.9273063 0.8407030 + Leave Link 202 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.5798700752 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071964377 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.5726736375 Hartrees. + Leave Link 301 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7947. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 5.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.138896 0.005538 0.080359 + Rot= 0.999522 -0.020083 -0.007518 0.022250 Ang= -3.54 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 2.4 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.932313779545 + DIIS: error= 5.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.932313779545 IErMin= 1 ErrMin= 5.99D-03 + ErrMax= 5.99D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-02 BMatP= 2.11D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + T= 529. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.736 Goal= 0.100 Shift= 0.000 + T= 529. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.81D-04 MaxDP=1.47D-02 OVMax= 2.42D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942532577838 Delta-E= -0.010218798293 Rises=F Damp=F + DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942532577838 IErMin= 2 ErrMin= 1.78D-03 + ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-03 BMatP= 2.11D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.122D+01 + Coeff: -0.217D+00 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + T= 369. Gap= 0.321 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 369. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.87D-04 MaxDP=5.57D-03 DE=-1.02D-02 OVMax= 1.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943509230803 Delta-E= -0.000976652964 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943509230803 IErMin= 3 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-04 BMatP= 1.14D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-01 0.349D-01 0.992D+00 + Coeff: -0.269D-01 0.349D-01 0.992D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.57D-05 MaxDP=2.75D-03 DE=-9.77D-04 OVMax= 4.19D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943579221336 Delta-E= -0.000069990533 Rises=F Damp=F + DIIS: error= 2.49D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943579221336 IErMin= 4 ErrMin= 2.49D-04 + ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.21D-05 BMatP= 1.00D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-01-0.226D+00 0.462D+00 0.733D+00 + Coeff: 0.302D-01-0.226D+00 0.462D+00 0.733D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.54D-05 MaxDP=1.34D-03 DE=-7.00D-05 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943605809864 Delta-E= -0.000026588528 Rises=F Damp=F + DIIS: error= 9.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943605809864 IErMin= 5 ErrMin= 9.39D-05 + ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-06 BMatP= 5.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-02-0.349D-01-0.580D-01 0.976D-01 0.988D+00 + Coeff: 0.740D-02-0.349D-01-0.580D-01 0.976D-01 0.988D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.38D-05 MaxDP=6.77D-04 DE=-2.66D-05 OVMax= 1.51D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943610160749 Delta-E= -0.000004350885 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943610160749 IErMin= 6 ErrMin= 4.62D-05 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-06 BMatP= 3.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.422D-02 0.393D-01-0.130D+00-0.134D+00 0.373D+00 0.856D+00 + Coeff: -0.422D-02 0.393D-01-0.130D+00-0.134D+00 0.373D+00 0.856D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.32D-05 MaxDP=3.94D-04 DE=-4.35D-06 OVMax= 1.00D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943611686611 Delta-E= -0.000001525862 Rises=F Damp=F + DIIS: error= 3.08D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943611686611 IErMin= 7 ErrMin= 3.08D-05 + ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-07 BMatP= 1.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.514D-03 0.652D-05 0.246D-01 0.122D-02-0.193D+00-0.996D-01 + Coeff-Com: 0.127D+01 + Coeff: -0.514D-03 0.652D-05 0.246D-01 0.122D-02-0.193D+00-0.996D-01 + Coeff: 0.127D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.45D-06 MaxDP=3.78D-04 DE=-1.53D-06 OVMax= 8.47D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943612388624 Delta-E= -0.000000702013 Rises=F Damp=F + DIIS: error= 3.04D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943612388624 IErMin= 8 ErrMin= 3.04D-05 + ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 2.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-02-0.133D-01 0.419D-01 0.447D-01-0.105D+00-0.272D+00 + Coeff-Com: -0.721D-01 0.137D+01 + Coeff: 0.149D-02-0.133D-01 0.419D-01 0.447D-01-0.105D+00-0.272D+00 + Coeff: -0.721D-01 0.137D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.00D-06 MaxDP=4.62D-04 DE=-7.02D-07 OVMax= 1.03D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943612877593 Delta-E= -0.000000488969 Rises=F Damp=F + DIIS: error= 2.94D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943612877593 IErMin= 9 ErrMin= 2.94D-05 + ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-03 0.546D-03-0.101D-01-0.140D-02 0.745D-01 0.275D-01 + Coeff-Com: -0.445D+00 0.274D-01 0.133D+01 + Coeff: 0.110D-03 0.546D-03-0.101D-01-0.140D-02 0.745D-01 0.275D-01 + Coeff: -0.445D+00 0.274D-01 0.133D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.79D-06 MaxDP=4.66D-04 DE=-4.89D-07 OVMax= 1.06D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943613211984 Delta-E= -0.000000334391 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943613211984 IErMin=10 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-08 BMatP= 5.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-03 0.460D-02-0.163D-01-0.155D-01 0.514D-01 0.951D-01 + Coeff-Com: -0.358D-01-0.516D+00 0.288D+00 0.114D+01 + Coeff: -0.482D-03 0.460D-02-0.163D-01-0.155D-01 0.514D-01 0.951D-01 + Coeff: -0.358D-01-0.516D+00 0.288D+00 0.114D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.43D-06 MaxDP=4.17D-04 DE=-3.34D-07 OVMax= 9.55D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943613456882 Delta-E= -0.000000244899 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943613456882 IErMin=11 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-08 BMatP= 4.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-04-0.262D-03 0.364D-02 0.826D-03-0.257D-01-0.137D-01 + Coeff-Com: 0.162D+00-0.307D-01-0.403D+00-0.585D-01 0.137D+01 + Coeff: -0.322D-04-0.262D-03 0.364D-02 0.826D-03-0.257D-01-0.137D-01 + Coeff: 0.162D+00-0.307D-01-0.403D+00-0.585D-01 0.137D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.27D-06 MaxDP=4.28D-04 DE=-2.45D-07 OVMax= 9.78D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943613687565 Delta-E= -0.000000230683 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943613687565 IErMin=12 ErrMin= 2.43D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D-03-0.420D-02 0.146D-01 0.154D-01-0.438D-01-0.938D-01 + Coeff-Com: -0.141D-01 0.567D+00-0.204D+00-0.134D+01-0.194D+00 0.230D+01 + Coeff: 0.446D-03-0.420D-02 0.146D-01 0.154D-01-0.438D-01-0.938D-01 + Coeff: -0.141D-01 0.567D+00-0.204D+00-0.134D+01-0.194D+00 0.230D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.18D-05 MaxDP=9.70D-04 DE=-2.31D-07 OVMax= 2.21D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943614166188 Delta-E= -0.000000478622 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943614166188 IErMin=13 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-08 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-04 0.924D-03-0.920D-02-0.190D-02 0.551D-01 0.409D-01 + Coeff-Com: -0.353D+00 0.746D-01 0.774D+00 0.215D+00-0.257D+01-0.233D+00 + Coeff-Com: 0.300D+01 + Coeff: 0.175D-04 0.924D-03-0.920D-02-0.190D-02 0.551D-01 0.409D-01 + Coeff: -0.353D+00 0.746D-01 0.774D+00 0.215D+00-0.257D+01-0.233D+00 + Coeff: 0.300D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.90D-05 MaxDP=2.38D-03 DE=-4.79D-07 OVMax= 5.42D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943615097180 Delta-E= -0.000000930992 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943615097180 IErMin=14 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-03 0.513D-02-0.211D-01-0.176D-01 0.745D-01 0.133D+00 + Coeff-Com: -0.171D+00-0.572D+00 0.587D+00 0.162D+01-0.993D+00-0.266D+01 + Coeff-Com: 0.119D+01 0.183D+01 + Coeff: -0.491D-03 0.513D-02-0.211D-01-0.176D-01 0.745D-01 0.133D+00 + Coeff: -0.171D+00-0.572D+00 0.587D+00 0.162D+01-0.993D+00-0.266D+01 + Coeff: 0.119D+01 0.183D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.92D-05 MaxDP=3.22D-03 DE=-9.31D-07 OVMax= 7.33D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943615806798 Delta-E= -0.000000709618 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943615806798 IErMin=15 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-09 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.979D-03-0.171D-02-0.349D-02-0.510D-02 0.206D-01 + Coeff-Com: 0.954D-01-0.173D+00-0.134D+00 0.237D+00 0.665D+00-0.225D+00 + Coeff-Com: -0.983D+00 0.229D+00 0.128D+01 + Coeff: -0.135D-03 0.979D-03-0.171D-02-0.349D-02-0.510D-02 0.206D-01 + Coeff: 0.954D-01-0.173D+00-0.134D+00 0.237D+00 0.665D+00-0.225D+00 + Coeff: -0.983D+00 0.229D+00 0.128D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.72D-05 MaxDP=1.42D-03 DE=-7.10D-07 OVMax= 3.22D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943615918745 Delta-E= -0.000000111947 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943615918745 IErMin=16 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-10 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-03-0.119D-02 0.544D-02 0.404D-02-0.223D-01-0.307D-01 + Coeff-Com: 0.711D-01 0.112D+00-0.194D+00-0.366D+00 0.400D+00 0.664D+00 + Coeff-Com: -0.554D+00-0.423D+00 0.308D+00 0.103D+01 + Coeff: 0.104D-03-0.119D-02 0.544D-02 0.404D-02-0.223D-01-0.307D-01 + Coeff: 0.711D-01 0.112D+00-0.194D+00-0.366D+00 0.400D+00 0.664D+00 + Coeff: -0.554D+00-0.423D+00 0.308D+00 0.103D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.36D-06 MaxDP=4.45D-04 DE=-1.12D-07 OVMax= 1.00D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943615928418 Delta-E= -0.000000009673 Rises=F Damp=F + DIIS: error= 6.61D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943615928418 IErMin=17 ErrMin= 6.61D-07 + ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-10 BMatP= 7.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.360D-03 0.112D-02 0.129D-02-0.212D-02-0.907D-02 + Coeff-Com: -0.841D-02 0.535D-01-0.111D-01-0.964D-01-0.371D-01 0.122D+00 + Coeff-Com: 0.724D-01-0.858D-01-0.182D+00 0.182D+00 0.999D+00 + Coeff: 0.403D-04-0.360D-03 0.112D-02 0.129D-02-0.212D-02-0.907D-02 + Coeff: -0.841D-02 0.535D-01-0.111D-01-0.964D-01-0.371D-01 0.122D+00 + Coeff: 0.724D-01-0.858D-01-0.182D+00 0.182D+00 0.999D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.16D-06 MaxDP=9.63D-05 DE=-9.67D-09 OVMax= 2.16D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943615928915 Delta-E= -0.000000000497 Rises=F Damp=F + DIIS: error= 3.07D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943615928915 IErMin=18 ErrMin= 3.07D-07 + ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.896D-05 0.109D-03-0.543D-03-0.360D-03 0.252D-02 0.234D-02 + Coeff-Com: -0.896D-02-0.581D-02 0.196D-01 0.273D-01-0.431D-01-0.634D-01 + Coeff-Com: 0.691D-01 0.369D-01-0.562D-01-0.820D-01 0.160D+00 0.942D+00 + Coeff: -0.896D-05 0.109D-03-0.543D-03-0.360D-03 0.252D-02 0.234D-02 + Coeff: -0.896D-02-0.581D-02 0.196D-01 0.273D-01-0.431D-01-0.634D-01 + Coeff: 0.691D-01 0.369D-01-0.562D-01-0.820D-01 0.160D+00 0.942D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.53D-05 DE=-4.97D-10 OVMax= 3.42D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943615928942 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943615928942 IErMin=19 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-12 BMatP= 1.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.493D-05 0.390D-04-0.859D-04-0.159D-03-0.397D-04 0.983D-03 + Coeff-Com: 0.315D-02-0.826D-02-0.353D-03 0.961D-02 0.146D-01-0.100D-01 + Coeff-Com: -0.229D-01 0.898D-02 0.425D-01-0.408D-01-0.257D+00 0.837D-01 + Coeff-Com: 0.118D+01 + Coeff: -0.493D-05 0.390D-04-0.859D-04-0.159D-03-0.397D-04 0.983D-03 + Coeff: 0.315D-02-0.826D-02-0.353D-03 0.961D-02 0.146D-01-0.100D-01 + Coeff: -0.229D-01 0.898D-02 0.425D-01-0.408D-01-0.257D+00 0.837D-01 + Coeff: 0.118D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.47D-08 MaxDP=4.02D-06 DE=-2.64D-11 OVMax= 8.72D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943615928956 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.86D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943615928956 IErMin=20 ErrMin= 4.86D-08 + ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-13 BMatP= 4.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-05-0.208D-04 0.987D-04 0.659D-04-0.422D-03-0.469D-03 + Coeff-Com: 0.139D-02 0.137D-02-0.317D-02-0.586D-02 0.691D-02 0.128D-01 + Coeff-Com: -0.122D-01-0.594D-02 0.989D-02 0.789D-02-0.447D-01-0.113D+00 + Coeff-Com: 0.110D+00 0.104D+01 + Coeff: 0.179D-05-0.208D-04 0.987D-04 0.659D-04-0.422D-03-0.469D-03 + Coeff: 0.139D-02 0.137D-02-0.317D-02-0.586D-02 0.691D-02 0.128D-01 + Coeff: -0.122D-01-0.594D-02 0.989D-02 0.789D-02-0.447D-01-0.113D+00 + Coeff: 0.110D+00 0.104D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.88D-09 MaxDP=2.60D-07 DE=-1.48D-11 OVMax= 8.82D-07 + + SCF Done: E(UwB97XD) = -668.943615929 A.U. after 20 cycles + NFock= 20 Conv=0.89D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0262 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650247222259D+02 PE=-2.333927142843D+03 EE= 6.193861310509D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0262, after 12.0001 + Leave Link 502 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 1767.5 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7947. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 156.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.07611615D-01-3.98279920D-02 1.25416952D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000115522 0.000224673 -0.000223637 + 2 6 -0.000546285 -0.000323028 0.000334221 + 3 6 0.000198476 0.000071532 0.000236791 + 4 6 -0.000846194 -0.000478462 -0.000311401 + 5 6 0.000527877 0.000068917 0.000182912 + 6 6 -0.000172442 -0.000139919 -0.000365030 + 7 6 0.000274614 -0.000058381 0.000429750 + 8 6 0.000337262 0.000487278 0.000094817 + 9 1 0.000004499 -0.000002044 0.000003504 + 10 1 0.000095920 -0.000016204 0.000057063 + 11 1 0.000215226 -0.000003454 0.000158663 + 12 1 0.000056529 0.000133537 -0.000153444 + 13 1 -0.000143593 0.000031817 -0.000182156 + 14 1 0.000036046 -0.000005062 -0.000119494 + 15 1 -0.000043639 0.000129620 -0.000040899 + 16 1 -0.000109819 -0.000120821 -0.000101660 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000846194 RMS 0.000256197 + Leave Link 716 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000668436 RMS 0.000172790 + Search for a local minimum. + Step number 82 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17279D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 48 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 64 65 66 67 + 68 69 70 71 72 + 73 74 75 77 76 + 78 80 81 82 + DE= -5.22D-04 DEPred=-9.75D-04 R= 5.36D-01 + TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 3.2215D-01 1.3571D+00 + Trust test= 5.36D-01 RLast= 4.52D-01 DXMaxT set to 3.22D-01 + ITU= 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 + ITU= -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 + ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 + ITU= 1 0 -1 0 0 -1 0 0 0 1 0 0 1 0 0 + Eigenvalues --- 0.00000 0.00000 0.00009 0.00145 0.00313 + Eigenvalues --- 0.00662 0.00962 0.01086 0.01181 0.01745 + Eigenvalues --- 0.01839 0.02105 0.02356 0.03407 0.03976 + Eigenvalues --- 0.07099 0.08204 0.08926 0.09980 0.10393 + Eigenvalues --- 0.11039 0.11272 0.12130 0.13971 0.14277 + Eigenvalues --- 0.15800 0.17646 0.18437 0.21696 0.26330 + Eigenvalues --- 0.28245 0.31614 0.33472 0.34357 0.35059 + Eigenvalues --- 0.37869 0.38225 0.38446 0.38594 0.38693 + Eigenvalues --- 0.39656 0.48289 + Eigenvalue 1 is 4.52D-12 Eigenvector: + R2 D2 D3 D1 D4 + 1 0.65938 -0.43332 -0.43103 -0.41706 -0.06905 + D8 D6 D5 D11 A1 + 1 -0.05341 -0.04362 -0.04082 0.03240 -0.03046 + Eigenvalue 2 is 3.67D-09 Eigenvector: + R2 D6 D2 D3 D1 + 1 -0.50399 0.33764 -0.32307 -0.31294 -0.30478 + D4 D8 D7 D5 D9 + 1 0.29578 0.28970 0.19736 0.15551 0.14942 + Eigenvalue 3 is 9.12D-05 Eigenvector: + R2 D6 D4 D8 D3 + 1 0.55084 0.35311 0.34934 0.32724 0.22585 + D2 D1 D7 D5 A1 + 1 0.22006 0.21588 0.18278 0.17901 -0.16178 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 + RFO step: Lambda=-6.14891556D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.7094216565D-03 NUsed= 3 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.05324 0.01293 0.93383 + Iteration 1 RMS(Cart)= 0.02109922 RMS(Int)= 0.00017406 + Iteration 2 RMS(Cart)= 0.00032081 RMS(Int)= 0.00000350 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000350 + ITry= 1 IFail=0 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43579 0.00002 0.00231 -0.00027 0.00204 3.43782 + R2 9.46976 0.00000 0.00948 -0.01853 -0.00905 9.46070 + R3 2.81512 0.00020 -0.00122 0.00013 -0.00109 2.81404 + R4 2.10351 0.00005 -0.00015 -0.00018 -0.00033 2.10318 + R5 2.08083 0.00008 -0.00003 0.00018 0.00015 2.08098 + R6 2.80120 -0.00060 -0.00194 0.00031 -0.00163 2.79957 + R7 2.80711 0.00021 -0.00045 0.00019 -0.00026 2.80685 + R8 2.78613 0.00047 0.00239 -0.00013 0.00225 2.78839 + R9 2.08032 0.00006 0.00063 0.00005 0.00068 2.08100 + R10 2.80875 0.00009 0.00043 -0.00007 0.00036 2.80911 + R11 2.07933 -0.00019 -0.00050 0.00000 -0.00050 2.07883 + R12 2.65120 -0.00054 0.00100 -0.00003 0.00096 2.65216 + R13 2.06663 0.00003 0.00012 0.00005 0.00016 2.06679 + R14 2.62790 -0.00005 -0.00206 0.00025 -0.00180 2.62610 + R15 2.06742 0.00003 0.00004 0.00005 0.00008 2.06750 + R16 2.06650 0.00015 0.00049 0.00009 0.00058 2.06709 + A1 1.70960 -0.00005 0.01634 0.00326 0.01960 1.72920 + A2 1.99757 -0.00067 -0.00439 0.00021 -0.00418 1.99339 + A3 1.80296 0.00024 -0.00116 0.00075 -0.00040 1.80255 + A4 1.89658 0.00046 0.00421 -0.00057 0.00363 1.90021 + A5 1.95319 0.00007 0.00031 0.00017 0.00047 1.95367 + A6 1.95197 0.00004 0.00037 -0.00035 0.00002 1.95199 + A7 1.85035 -0.00008 0.00101 -0.00017 0.00084 1.85118 + A8 2.12626 -0.00007 0.00536 0.00038 0.00573 2.13199 + A9 2.09250 0.00028 0.00567 0.00069 0.00635 2.09885 + A10 1.97369 -0.00017 0.00075 -0.00004 0.00070 1.97440 + A11 1.96661 0.00000 -0.00107 0.00000 -0.00107 1.96555 + A12 2.06778 0.00001 -0.00213 -0.00021 -0.00234 2.06543 + A13 2.07086 -0.00008 -0.00433 0.00018 -0.00415 2.06671 + A14 1.96901 0.00002 -0.00097 0.00003 -0.00093 1.96808 + A15 2.08027 -0.00011 -0.00288 -0.00002 -0.00290 2.07737 + A16 2.06999 0.00006 -0.00041 -0.00005 -0.00045 2.06953 + A17 2.06867 -0.00004 0.00014 0.00019 0.00034 2.06901 + A18 2.11032 0.00015 0.00061 -0.00008 0.00053 2.11085 + A19 2.10232 -0.00011 -0.00106 -0.00012 -0.00118 2.10114 + A20 2.13601 0.00000 -0.00054 -0.00004 -0.00058 2.13543 + A21 2.07169 0.00002 0.00032 0.00000 0.00031 2.07200 + A22 2.07261 -0.00003 0.00005 0.00001 0.00006 2.07267 + A23 2.08165 0.00018 0.00061 -0.00015 0.00046 2.08212 + A24 2.09178 -0.00017 -0.00128 0.00001 -0.00127 2.09051 + A25 2.10912 -0.00001 0.00072 0.00009 0.00081 2.10994 + D1 -0.47568 -0.00002 0.02347 -0.02487 -0.00140 -0.47707 + D2 -2.60357 0.00011 0.02633 -0.02570 0.00063 -2.60294 + D3 1.71996 -0.00010 0.02407 -0.02563 -0.00156 1.71839 + D4 2.42784 0.00006 -0.03509 -0.00579 -0.04088 2.38696 + D5 -1.18930 0.00012 -0.00454 -0.00325 -0.00779 -1.19709 + D6 -1.81182 -0.00004 -0.03935 -0.00456 -0.04391 -1.85573 + D7 0.85422 0.00002 -0.00881 -0.00202 -0.01082 0.84340 + D8 0.26145 -0.00006 -0.03760 -0.00490 -0.04251 0.21894 + D9 2.92749 -0.00001 -0.00706 -0.00236 -0.00942 2.91807 + D10 1.84178 0.00019 0.02892 0.00234 0.03126 1.87304 + D11 -1.91299 0.00005 0.01610 0.00235 0.01845 -1.89454 + D12 -0.85369 0.00003 -0.00078 -0.00022 -0.00100 -0.85468 + D13 1.67473 -0.00011 -0.01360 -0.00021 -0.01381 1.66092 + D14 -2.24653 0.00003 -0.02958 -0.00204 -0.03163 -2.27815 + D15 0.93297 -0.00004 -0.03123 -0.00083 -0.03206 0.90091 + D16 0.45847 0.00010 -0.00057 0.00038 -0.00019 0.45828 + D17 -2.64522 0.00002 -0.00221 0.00159 -0.00062 -2.64584 + D18 0.88612 0.00003 0.00130 -0.00017 0.00113 0.88725 + D19 -1.66366 0.00006 0.00818 -0.00011 0.00807 -1.65559 + D20 -1.64112 0.00014 0.01328 -0.00002 0.01326 -1.62785 + D21 2.09229 0.00016 0.02016 0.00004 0.02020 2.11249 + D22 -0.52420 0.00010 -0.00091 0.00030 -0.00061 -0.52480 + D23 2.55181 0.00005 -0.00602 0.00012 -0.00590 2.54591 + D24 2.02938 0.00002 -0.00867 0.00026 -0.00841 2.02097 + D25 -1.17780 -0.00004 -0.01377 0.00007 -0.01370 -1.19150 + D26 0.12850 -0.00003 -0.00064 -0.00015 -0.00079 0.12771 + D27 -3.09556 -0.00008 -0.00321 -0.00051 -0.00372 -3.09928 + D28 -2.94783 0.00001 0.00437 0.00003 0.00441 -2.94342 + D29 0.11130 -0.00003 0.00180 -0.00032 0.00148 0.11278 + D30 -0.09589 -0.00001 0.00195 -0.00023 0.00172 -0.09417 + D31 3.00741 0.00006 0.00358 -0.00146 0.00211 3.00952 + D32 3.12820 0.00003 0.00451 0.00013 0.00464 3.13284 + D33 -0.05168 0.00010 0.00614 -0.00111 0.00503 -0.04665 + Item Value Threshold Converged? + Maximum Force 0.000668 0.000450 NO + RMS Force 0.000173 0.000300 YES + Maximum Displacement 0.067376 0.001800 NO + RMS Displacement 0.021153 0.001200 NO + Predicted change in Energy=-1.529233D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.886591 -1.572352 -0.918241 + 2 6 0 -1.434030 -1.483085 0.173386 + 3 6 0 -0.614010 -0.252318 -0.000603 + 4 6 0 -0.078763 0.508042 1.152702 + 5 6 0 1.378230 0.341020 1.315561 + 6 6 0 2.130126 0.592881 0.058200 + 7 6 0 1.501672 0.316438 -1.165865 + 8 6 0 0.161065 -0.039832 -1.249719 + 9 1 0 -3.691038 3.326546 -1.564457 + 10 1 0 -0.863242 -2.402957 -0.084888 + 11 1 0 -1.763668 -1.611720 1.216193 + 12 1 0 -0.522791 1.488968 1.383571 + 13 1 0 1.753314 -0.427003 2.008099 + 14 1 0 3.125228 1.046212 0.079222 + 15 1 0 2.066312 0.462628 -2.091505 + 16 1 0 -0.336305 -0.130497 -2.219730 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819217 0.000000 + 3 C 2.783733 1.489125 0.000000 + 4 C 4.062110 2.600076 1.481469 0.000000 + 5 C 5.180690 3.541289 2.460357 1.475550 0.000000 + 6 C 5.550596 4.126271 2.871951 2.466643 1.486519 + 7 C 4.783899 3.694621 2.481416 2.812515 2.484616 + 8 C 3.427346 2.579251 1.485322 2.475744 2.864821 + 9 H 5.006389 5.589878 4.972123 5.326862 6.550217 + 10 H 2.340582 1.112955 2.166672 3.258980 3.809837 + 11 H 2.412118 1.101206 2.156451 2.708565 3.700620 + 12 H 4.500840 3.335866 2.226282 1.101216 2.221776 + 13 H 5.603928 3.826310 3.109602 2.227671 1.100071 + 14 H 6.632780 5.214695 3.959098 3.421629 2.253404 + 15 H 5.481691 4.600861 3.473780 3.889510 3.477979 + 16 H 3.205741 2.959983 2.239751 3.441999 3.957302 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403464 0.000000 + 8 C 2.447076 1.389672 0.000000 + 9 H 6.632639 6.015302 5.125452 0.000000 + 10 H 4.237425 3.762504 2.826728 6.558412 0.000000 + 11 H 4.621996 4.478218 3.500879 5.986088 1.769078 + 12 H 3.097991 3.460187 3.120753 4.701633 4.173650 + 13 H 2.232545 3.269568 3.646716 7.516200 3.889905 + 14 H 1.093699 2.172268 3.425178 7.373133 5.275565 + 15 H 2.154593 1.094075 2.142671 6.451890 4.562935 + 16 H 3.434462 2.165304 1.093855 4.861560 3.162165 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343958 0.000000 + 13 H 3.794712 3.040005 0.000000 + 14 H 5.679667 3.899410 2.788023 0.000000 + 15 H 5.469236 4.453423 4.206681 2.484739 0.000000 + 16 H 4.004617 3.954898 4.725353 4.318801 2.478066 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6898698 0.9245455 0.8386428 + Leave Link 202 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4299365534 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071820466 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4227545068 Hartrees. + Leave Link 301 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 5.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000009 0.004547 0.003666 + Rot= 0.999997 0.000245 -0.000512 0.002268 Ang= 0.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0262 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 2.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942887219037 + DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942887219037 IErMin= 1 ErrMin= 1.48D-03 + ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-03 BMatP= 1.41D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.740 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.14D-04 MaxDP=3.70D-03 OVMax= 6.11D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943553343573 Delta-E= -0.000666124535 Rises=F Damp=F + DIIS: error= 4.28D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943553343573 IErMin= 2 ErrMin= 4.28D-04 + ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-05 BMatP= 1.41D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D+00 0.121D+01 + Coeff: -0.206D+00 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.28D-05 MaxDP=2.13D-03 DE=-6.66D-04 OVMax= 3.27D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943618875558 Delta-E= -0.000065531985 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943618875558 IErMin= 3 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-06 BMatP= 7.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-01-0.220D-03 0.102D+01 + Coeff: -0.218D-01-0.220D-03 0.102D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.95D-05 MaxDP=7.72D-04 DE=-6.55D-05 OVMax= 1.30D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943624665500 Delta-E= -0.000005789942 Rises=F Damp=F + DIIS: error= 6.98D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943624665500 IErMin= 4 ErrMin= 6.98D-05 + ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-06 BMatP= 6.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-01-0.225D+00 0.451D+00 0.745D+00 + Coeff: 0.287D-01-0.225D+00 0.451D+00 0.745D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.18D-04 DE=-5.79D-06 OVMax= 9.60D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943626752376 Delta-E= -0.000002086876 Rises=F Damp=F + DIIS: error= 4.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943626752376 IErMin= 5 ErrMin= 4.44D-05 + ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-07 BMatP= 3.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.613D-02-0.218D-01-0.107D+00 0.695D-01 0.105D+01 + Coeff: 0.613D-02-0.218D-01-0.107D+00 0.695D-01 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.75D-06 MaxDP=2.48D-04 DE=-2.09D-06 OVMax= 6.02D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627300531 Delta-E= -0.000000548155 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627300531 IErMin= 6 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-07 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.543D-02 0.527D-01-0.166D+00-0.177D+00 0.421D+00 0.875D+00 + Coeff: -0.543D-02 0.527D-01-0.166D+00-0.177D+00 0.421D+00 0.875D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.85D-06 MaxDP=1.60D-04 DE=-5.48D-07 OVMax= 3.86D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627505123 Delta-E= -0.000000204592 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627505123 IErMin= 7 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-08 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.670D-03-0.199D-02 0.444D-01 0.450D-02-0.277D+00-0.116D+00 + Coeff-Com: 0.135D+01 + Coeff: -0.670D-03-0.199D-02 0.444D-01 0.450D-02-0.277D+00-0.116D+00 + Coeff: 0.135D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.18D-06 MaxDP=1.04D-04 DE=-2.05D-07 OVMax= 3.19D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627587907 Delta-E= -0.000000082784 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627587907 IErMin= 8 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.166D-01 0.602D-01 0.562D-01-0.180D+00-0.301D+00 + Coeff-Com: 0.279D+00 0.110D+01 + Coeff: 0.157D-02-0.166D-01 0.602D-01 0.562D-01-0.180D+00-0.301D+00 + Coeff: 0.279D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-06 MaxDP=7.51D-05 DE=-8.28D-08 OVMax= 1.93D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627618013 Delta-E= -0.000000030107 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627618013 IErMin= 9 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-09 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.496D-03-0.260D-02-0.142D-02 0.948D-02 0.485D-01-0.288D-01 + Coeff-Com: -0.321D+00 0.175D+00 0.112D+01 + Coeff: 0.496D-03-0.260D-02-0.142D-02 0.948D-02 0.485D-01-0.288D-01 + Coeff: -0.321D+00 0.175D+00 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=6.32D-05 DE=-3.01D-08 OVMax= 1.46D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627630697 Delta-E= -0.000000012684 Rises=F Damp=F + DIIS: error= 4.93D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627630697 IErMin=10 ErrMin= 4.93D-06 + ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-09 BMatP= 3.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.433D-03 0.485D-02-0.190D-01-0.167D-01 0.641D-01 0.871D-01 + Coeff-Com: -0.117D+00-0.342D+00 0.116D+00 0.122D+01 + Coeff: -0.433D-03 0.485D-02-0.190D-01-0.167D-01 0.641D-01 0.871D-01 + Coeff: -0.117D+00-0.342D+00 0.116D+00 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.03D-06 MaxDP=6.68D-05 DE=-1.27D-08 OVMax= 1.54D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627638907 Delta-E= -0.000000008209 Rises=F Damp=F + DIIS: error= 4.50D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627638907 IErMin=11 ErrMin= 4.50D-06 + ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.194D-03 0.209D-02-0.100D-02-0.174D-01-0.290D-02 + Coeff-Com: 0.992D-01-0.211D-01-0.309D+00-0.769D-01 0.133D+01 + Coeff: -0.815D-04 0.194D-03 0.209D-02-0.100D-02-0.174D-01-0.290D-02 + Coeff: 0.992D-01-0.211D-01-0.309D+00-0.769D-01 0.133D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.38D-07 MaxDP=6.54D-05 DE=-8.21D-09 OVMax= 1.50D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627645239 Delta-E= -0.000000006332 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627645239 IErMin=12 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-10 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.192D-02 0.765D-02 0.690D-02-0.259D-01-0.360D-01 + Coeff-Com: 0.479D-01 0.142D+00-0.507D-01-0.514D+00 0.200D-01 0.140D+01 + Coeff: 0.171D-03-0.192D-02 0.765D-02 0.690D-02-0.259D-01-0.360D-01 + Coeff: 0.479D-01 0.142D+00-0.507D-01-0.514D+00 0.200D-01 0.140D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.36D-07 MaxDP=7.66D-05 DE=-6.33D-09 OVMax= 1.74D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627651953 Delta-E= -0.000000006714 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627651953 IErMin=13 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.91D-10 BMatP= 8.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.883D-05 0.482D-03-0.434D-02-0.909D-03 0.226D-01 0.140D-01 + Coeff-Com: -0.103D+00-0.142D-01 0.278D+00 0.169D+00-0.111D+01-0.265D+00 + Coeff-Com: 0.201D+01 + Coeff: 0.883D-05 0.482D-03-0.434D-02-0.909D-03 0.226D-01 0.140D-01 + Coeff: -0.103D+00-0.142D-01 0.278D+00 0.169D+00-0.111D+01-0.265D+00 + Coeff: 0.201D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.30D-04 DE=-6.71D-09 OVMax= 2.94D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627662392 Delta-E= -0.000000010439 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627662392 IErMin=14 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-10 BMatP= 7.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-03 0.418D-02-0.176D-01-0.144D-01 0.610D-01 0.815D-01 + Coeff-Com: -0.136D+00-0.290D+00 0.197D+00 0.107D+01-0.336D+00-0.271D+01 + Coeff-Com: 0.321D+00 0.277D+01 + Coeff: -0.360D-03 0.418D-02-0.176D-01-0.144D-01 0.610D-01 0.815D-01 + Coeff: -0.136D+00-0.290D+00 0.197D+00 0.107D+01-0.336D+00-0.271D+01 + Coeff: 0.321D+00 0.277D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.01D-06 MaxDP=3.32D-04 DE=-1.04D-08 OVMax= 7.52D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627684482 Delta-E= -0.000000022090 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627684482 IErMin=15 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-10 BMatP= 6.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.814D-04 0.137D-03 0.268D-02-0.972D-03-0.201D-01-0.510D-02 + Coeff-Com: 0.115D+00-0.185D-01-0.335D+00-0.103D+00 0.137D+01 0.158D+00 + Coeff-Com: -0.298D+01 0.459D+00 0.235D+01 + Coeff: -0.814D-04 0.137D-03 0.268D-02-0.972D-03-0.201D-01-0.510D-02 + Coeff: 0.115D+00-0.185D-01-0.335D+00-0.103D+00 0.137D+01 0.158D+00 + Coeff: -0.298D+01 0.459D+00 0.235D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-06 MaxDP=5.70D-04 DE=-2.21D-08 OVMax= 1.29D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627706649 Delta-E= -0.000000022167 Rises=F Damp=F + DIIS: error= 9.94D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627706649 IErMin=16 ErrMin= 9.94D-07 + ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-10 BMatP= 3.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-03-0.177D-02 0.885D-02 0.597D-02-0.347D-01-0.390D-01 + Coeff-Com: 0.104D+00 0.121D+00-0.209D+00-0.506D+00 0.602D+00 0.137D+01 + Coeff-Com: -0.128D+01-0.111D+01 0.864D+00 0.110D+01 + Coeff: 0.125D-03-0.177D-02 0.885D-02 0.597D-02-0.347D-01-0.390D-01 + Coeff: 0.104D+00 0.121D+00-0.209D+00-0.506D+00 0.602D+00 0.137D+01 + Coeff: -0.128D+01-0.111D+01 0.864D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.33D-06 MaxDP=2.76D-04 DE=-2.22D-08 OVMax= 6.24D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627710271 Delta-E= -0.000000003622 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943627710271 IErMin=17 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.280D-03 0.631D-03 0.103D-02 0.243D-03-0.538D-02 + Coeff-Com: -0.122D-01 0.223D-01 0.501D-01-0.484D-01-0.262D+00 0.226D+00 + Coeff-Com: 0.479D+00-0.278D+00-0.422D+00 0.171D+00 0.108D+01 + Coeff: 0.371D-04-0.280D-03 0.631D-03 0.103D-02 0.243D-03-0.538D-02 + Coeff: -0.122D-01 0.223D-01 0.501D-01-0.484D-01-0.262D+00 0.226D+00 + Coeff: 0.479D+00-0.278D+00-0.422D+00 0.171D+00 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.57D-07 MaxDP=6.26D-05 DE=-3.62D-09 OVMax= 1.42D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627710444 Delta-E= -0.000000000173 Rises=F Damp=F + DIIS: error= 4.98D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943627710444 IErMin=18 ErrMin= 4.98D-08 + ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-12 BMatP= 1.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-04 0.264D-03-0.133D-02-0.951D-03 0.538D-02 0.554D-02 + Coeff-Com: -0.151D-01-0.184D-01 0.323D-01 0.770D-01-0.107D+00-0.186D+00 + Coeff-Com: 0.191D+00 0.163D+00-0.141D+00-0.146D+00 0.307D-02 0.114D+01 + Coeff: -0.191D-04 0.264D-03-0.133D-02-0.951D-03 0.538D-02 0.554D-02 + Coeff: -0.151D-01-0.184D-01 0.323D-01 0.770D-01-0.107D+00-0.186D+00 + Coeff: 0.191D+00 0.163D+00-0.141D+00-0.146D+00 0.307D-02 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.25D-07 MaxDP=1.03D-05 DE=-1.73D-10 OVMax= 2.32D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943627710456 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943627710456 IErMin=19 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-13 BMatP= 1.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-05 0.431D-04-0.134D-03-0.164D-03 0.307D-03 0.787D-03 + Coeff-Com: 0.381D-03-0.352D-02-0.285D-02 0.953D-02 0.191D-01-0.305D-01 + Coeff-Com: -0.380D-01 0.352D-01 0.340D-01-0.228D-01-0.106D+00 0.649D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.476D-05 0.431D-04-0.134D-03-0.164D-03 0.307D-03 0.787D-03 + Coeff: 0.381D-03-0.352D-02-0.285D-02 0.953D-02 0.191D-01-0.305D-01 + Coeff: -0.380D-01 0.352D-01 0.340D-01-0.228D-01-0.106D+00 0.649D-01 + Coeff: 0.104D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.39D-08 MaxDP=1.09D-06 DE=-1.18D-11 OVMax= 2.46D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943627710455 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.30D-09 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943627710456 IErMin=20 ErrMin= 5.30D-09 + ErrMax= 5.30D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-14 BMatP= 1.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-05-0.293D-04 0.168D-03 0.103D-03-0.747D-03-0.642D-03 + Coeff-Com: 0.239D-02 0.189D-02-0.563D-02-0.945D-02 0.208D-01 0.209D-01 + Coeff-Com: -0.381D-01-0.164D-01 0.302D-01 0.158D-01-0.271D-01-0.160D+00 + Coeff-Com: 0.250D+00 0.916D+00 + Coeff: 0.169D-05-0.293D-04 0.168D-03 0.103D-03-0.747D-03-0.642D-03 + Coeff: 0.239D-02 0.189D-02-0.563D-02-0.945D-02 0.208D-01 0.209D-01 + Coeff: -0.381D-01-0.164D-01 0.302D-01 0.158D-01-0.271D-01-0.160D+00 + Coeff: 0.250D+00 0.916D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-09 MaxDP=1.07D-07 DE= 4.55D-13 OVMax= 2.45D-07 + + SCF Done: E(UwB97XD) = -668.943627710 A.U. after 20 cycles + NFock= 20 Conv=0.23D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650244840428D+02 PE=-2.333627893058D+03 EE= 6.192370267979D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 1529.5 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 154.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03689788D-01-4.96409172D-02 1.16571183D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000012477 -0.000000718 -0.000069724 + 2 6 0.000079602 0.000078713 0.000146306 + 3 6 0.000009477 0.000014721 0.000045355 + 4 6 -0.000076746 -0.000038905 -0.000072269 + 5 6 -0.000017505 -0.000005832 0.000032905 + 6 6 0.000046140 -0.000001451 -0.000052824 + 7 6 -0.000057541 -0.000006088 0.000006867 + 8 6 -0.000012231 0.000019454 0.000022179 + 9 1 0.000007161 -0.000004628 0.000004396 + 10 1 -0.000011188 -0.000018743 -0.000040738 + 11 1 0.000019829 0.000000681 -0.000044213 + 12 1 0.000017838 -0.000001981 -0.000002610 + 13 1 0.000001932 -0.000003971 -0.000000110 + 14 1 -0.000012525 -0.000005047 -0.000001914 + 15 1 -0.000007541 -0.000004833 0.000013127 + 16 1 0.000025776 -0.000021373 0.000013267 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000146306 RMS 0.000038559 + Leave Link 716 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000094106 RMS 0.000029410 + Search for a local minimum. + Step number 83 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29410D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 79 78 80 81 + 82 83 + DE= -1.18D-05 DEPred=-1.53D-05 R= 7.70D-01 + TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.4179D-01 3.1288D-01 + Trust test= 7.70D-01 RLast= 1.04D-01 DXMaxT set to 3.22D-01 + ITU= 1 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 + ITU= -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 + ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 0 + Eigenvalues --- 0.00000 0.00000 0.00009 0.00048 0.00251 + Eigenvalues --- 0.00516 0.00790 0.01041 0.01190 0.01430 + Eigenvalues --- 0.01721 0.01970 0.02213 0.03656 0.04087 + Eigenvalues --- 0.07476 0.07976 0.08383 0.09324 0.10473 + Eigenvalues --- 0.10954 0.11341 0.12912 0.14171 0.14279 + Eigenvalues --- 0.15855 0.17712 0.19143 0.20988 0.27297 + Eigenvalues --- 0.30148 0.32211 0.33503 0.34265 0.35178 + Eigenvalues --- 0.38082 0.38251 0.38450 0.38597 0.39629 + Eigenvalues --- 0.39905 0.46296 + Eigenvalue 1 is 2.08D-12 Eigenvector: + R2 D2 D3 D1 A1 + 1 0.72996 -0.39237 -0.39010 -0.38534 -0.06540 + D6 D8 D4 D7 D15 + 1 0.04575 0.03809 0.03373 0.02569 0.02478 + Eigenvalue 2 is 1.41D-08 Eigenvector: + R2 D1 D4 D3 D2 + 1 0.55909 0.34050 -0.31865 0.29380 0.29335 + D8 D6 D5 D9 D7 + 1 -0.27304 -0.25558 -0.20095 -0.15534 -0.13788 + Eigenvalue 3 is 8.99D-05 Eigenvector: + R2 D4 D6 D8 D3 + 1 0.36870 0.36422 0.36072 0.33795 0.30347 + D2 D1 D5 D7 D9 + 1 0.29296 0.27665 0.22830 0.22479 0.20202 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 + RFO step: Lambda=-7.73175542D-07. + NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.6522522783D-03 NUsed= 4 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.03418 0.03986 0.01287 0.91309 + Iteration 1 RMS(Cart)= 0.00237454 RMS(Int)= 0.00000279 + Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000245 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 + ITry= 1 IFail=0 DXMaxC= 9.82D-03 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43782 0.00004 0.00029 0.00036 0.00065 3.43848 + R2 9.46070 -0.00001 0.01801 -0.01826 -0.00025 9.46046 + R3 2.81404 -0.00009 -0.00015 -0.00010 -0.00025 2.81379 + R4 2.10318 0.00002 0.00017 -0.00003 0.00014 2.10332 + R5 2.08098 -0.00005 -0.00017 -0.00003 -0.00020 2.08078 + R6 2.79957 -0.00009 -0.00033 -0.00020 -0.00052 2.79905 + R7 2.80685 -0.00005 -0.00019 -0.00011 -0.00030 2.80655 + R8 2.78839 0.00002 0.00016 0.00007 0.00022 2.78861 + R9 2.08100 -0.00001 -0.00004 0.00000 -0.00003 2.08096 + R10 2.80911 0.00004 0.00007 0.00006 0.00013 2.80925 + R11 2.07883 0.00000 -0.00001 0.00000 -0.00001 2.07882 + R12 2.65216 -0.00003 0.00005 -0.00002 0.00003 2.65219 + R13 2.06679 -0.00001 -0.00004 -0.00001 -0.00005 2.06674 + R14 2.62610 -0.00007 -0.00027 -0.00001 -0.00028 2.62582 + R15 2.06750 -0.00002 -0.00005 -0.00001 -0.00006 2.06744 + R16 2.06709 -0.00002 -0.00008 -0.00002 -0.00010 2.06698 + A1 1.72920 -0.00007 -0.00304 0.00238 -0.00065 1.72854 + A2 1.99339 -0.00009 -0.00026 -0.00021 -0.00047 1.99292 + A3 1.80255 -0.00001 -0.00074 -0.00007 -0.00081 1.80174 + A4 1.90021 0.00005 0.00060 -0.00003 0.00057 1.90078 + A5 1.95367 0.00003 -0.00016 0.00015 -0.00001 1.95366 + A6 1.95199 0.00003 0.00034 0.00007 0.00042 1.95241 + A7 1.85118 0.00000 0.00018 0.00010 0.00028 1.85146 + A8 2.13199 0.00004 -0.00029 -0.00011 -0.00038 2.13161 + A9 2.09885 -0.00007 -0.00058 -0.00005 -0.00062 2.09823 + A10 1.97440 0.00003 0.00006 0.00005 0.00011 1.97451 + A11 1.96555 -0.00002 -0.00001 0.00003 0.00001 1.96556 + A12 2.06543 0.00001 0.00018 0.00015 0.00033 2.06577 + A13 2.06671 0.00000 -0.00023 -0.00005 -0.00027 2.06643 + A14 1.96808 0.00000 -0.00005 -0.00002 -0.00006 1.96802 + A15 2.07737 0.00000 -0.00002 -0.00002 -0.00004 2.07733 + A16 2.06953 0.00000 0.00004 -0.00010 -0.00006 2.06947 + A17 2.06901 -0.00002 -0.00018 0.00004 -0.00014 2.06886 + A18 2.11085 0.00002 0.00008 0.00000 0.00008 2.11093 + A19 2.10114 0.00001 0.00011 -0.00002 0.00009 2.10122 + A20 2.13543 0.00001 0.00003 -0.00001 0.00003 2.13545 + A21 2.07200 0.00000 0.00000 0.00003 0.00003 2.07203 + A22 2.07267 -0.00001 -0.00001 -0.00001 -0.00002 2.07265 + A23 2.08212 0.00001 0.00015 -0.00006 0.00009 2.08220 + A24 2.09051 0.00001 -0.00003 0.00010 0.00007 2.09058 + A25 2.10994 -0.00002 -0.00008 -0.00002 -0.00010 2.10984 + D1 -0.47707 -0.00002 0.02430 -0.02354 0.00077 -0.47631 + D2 -2.60294 0.00001 0.02514 -0.02355 0.00159 -2.60135 + D3 1.71839 0.00000 0.02505 -0.02362 0.00143 1.71982 + D4 2.38696 0.00002 0.00515 -0.00112 0.00403 2.39099 + D5 -1.19709 0.00003 0.00307 -0.00142 0.00166 -1.19543 + D6 -1.85573 -0.00003 0.00391 -0.00126 0.00265 -1.85308 + D7 0.84340 -0.00003 0.00183 -0.00155 0.00028 0.84368 + D8 0.21894 0.00001 0.00426 -0.00098 0.00329 0.22222 + D9 2.91807 0.00001 0.00218 -0.00127 0.00091 2.91898 + D10 1.87304 -0.00002 -0.00189 -0.00043 -0.00233 1.87071 + D11 -1.89454 -0.00002 -0.00206 -0.00027 -0.00233 -1.89687 + D12 -0.85468 0.00000 0.00020 -0.00014 0.00006 -0.85463 + D13 1.66092 -0.00001 0.00003 0.00002 0.00005 1.66097 + D14 -2.27815 0.00000 0.00160 0.00070 0.00230 -2.27585 + D15 0.90091 -0.00002 0.00041 0.00017 0.00057 0.90148 + D16 0.45828 0.00001 -0.00037 0.00040 0.00003 0.45831 + D17 -2.64584 0.00000 -0.00157 -0.00014 -0.00170 -2.64754 + D18 0.88725 -0.00001 0.00018 -0.00021 -0.00004 0.88721 + D19 -1.65559 0.00000 0.00020 0.00004 0.00025 -1.65534 + D20 -1.62785 -0.00001 0.00019 -0.00046 -0.00027 -1.62813 + D21 2.11249 0.00000 0.00021 -0.00020 0.00002 2.11251 + D22 -0.52480 0.00000 -0.00031 0.00026 -0.00004 -0.52485 + D23 2.54591 0.00000 -0.00019 0.00061 0.00042 2.54634 + D24 2.02097 0.00000 -0.00036 0.00003 -0.00032 2.02064 + D25 -1.19150 0.00000 -0.00024 0.00038 0.00014 -1.19136 + D26 0.12771 0.00000 0.00014 0.00003 0.00017 0.12788 + D27 -3.09928 0.00001 0.00045 0.00019 0.00064 -3.09864 + D28 -2.94342 0.00000 0.00002 -0.00031 -0.00029 -2.94371 + D29 0.11278 0.00001 0.00034 -0.00016 0.00017 0.11295 + D30 -0.09417 0.00000 0.00025 -0.00034 -0.00009 -0.09426 + D31 3.00952 0.00002 0.00146 0.00020 0.00166 3.01118 + D32 3.13284 0.00000 -0.00007 -0.00049 -0.00056 3.13229 + D33 -0.04665 0.00001 0.00115 0.00005 0.00119 -0.04546 + Item Value Threshold Converged? + Maximum Force 0.000094 0.000450 YES + RMS Force 0.000029 0.000300 YES + Maximum Displacement 0.009819 0.001800 NO + RMS Displacement 0.002374 0.001200 NO + Predicted change in Energy=-5.096802D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.884500 -1.573803 -0.919675 + 2 6 0 -1.433310 -1.482434 0.174175 + 3 6 0 -0.615033 -0.250626 0.000469 + 4 6 0 -0.078457 0.507890 1.154015 + 5 6 0 1.378645 0.339571 1.315639 + 6 6 0 2.129768 0.592247 0.057896 + 7 6 0 1.499987 0.317486 -1.165881 + 8 6 0 0.159145 -0.037515 -1.248909 + 9 1 0 -3.689054 3.324447 -1.569653 + 10 1 0 -0.861207 -2.401533 -0.084257 + 11 1 0 -1.763546 -1.611746 1.216597 + 12 1 0 -0.521325 1.488920 1.386584 + 13 1 0 1.753607 -0.429677 2.006875 + 14 1 0 3.125366 1.044439 0.078552 + 15 1 0 2.064035 0.463618 -2.091854 + 16 1 0 -0.338614 -0.128312 -2.218646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819563 0.000000 + 3 C 2.783512 1.488994 0.000000 + 4 C 4.062944 2.599443 1.481192 0.000000 + 5 C 5.179964 3.539736 2.460235 1.475669 0.000000 + 6 C 5.548900 4.124724 2.871875 2.466749 1.486590 + 7 C 4.781350 3.693196 2.481216 2.812411 2.484584 + 8 C 3.425251 2.578540 1.485164 2.475472 2.864660 + 9 H 5.006259 5.588866 4.969510 5.328017 6.551028 + 10 H 2.340251 1.113028 2.166606 3.257416 3.806612 + 11 H 2.412807 1.101100 2.156548 2.708560 3.700109 + 12 H 4.503742 3.336255 2.226233 1.101199 2.221693 + 13 H 5.602300 3.824072 3.109370 2.227749 1.100067 + 14 H 6.630998 5.213037 3.959025 3.421840 2.253500 + 15 H 5.478420 4.599286 3.473524 3.889460 3.477953 + 16 H 3.202858 2.959324 2.239607 3.441987 3.957153 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403477 0.000000 + 8 C 2.446976 1.389524 0.000000 + 9 H 6.631178 6.010905 5.119990 0.000000 + 10 H 4.234248 3.760081 2.825971 6.556674 0.000000 + 11 H 4.621479 4.477587 3.500523 5.986382 1.769238 + 12 H 3.098019 3.460207 3.120715 4.705636 4.173070 + 13 H 2.232565 3.269398 3.646400 7.517152 3.885654 + 14 H 1.093673 2.172311 3.425091 7.372336 5.272001 + 15 H 2.154598 1.094043 2.142498 6.446322 4.560326 + 16 H 3.434349 2.165064 1.093800 4.854708 3.161685 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344568 0.000000 + 13 H 3.793704 3.039916 0.000000 + 14 H 5.679078 3.899598 2.788041 0.000000 + 15 H 5.468396 4.453634 4.206415 2.484842 0.000000 + 16 H 4.003985 3.955566 4.724748 4.318752 2.477737 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6888686 0.9251066 0.8390280 + Leave Link 202 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4690103838 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= 300590 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= 16 NActive= 16 NUniq= 16 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= -0.0071840405 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4618263434 Hartrees. + Leave Link 301 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 5.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000129 0.000020 0.000195 + Rot= 1.000000 -0.000178 0.000022 -0.000181 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:18:13 2024, MaxMem= 4294967296 cpu: 2.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943622513100 + DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943622513100 IErMin= 1 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 1.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=1.78D-05 MaxDP=2.88D-04 OVMax= 4.94D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627337551 Delta-E= -0.000004824451 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627337551 IErMin= 2 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-07 BMatP= 1.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D+00 0.119D+01 + Coeff: -0.194D+00 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.64D-06 MaxDP=1.49D-04 DE=-4.82D-06 OVMax= 3.06D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627795833 Delta-E= -0.000000458282 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627795833 IErMin= 3 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.97D-08 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-01 0.178D+00 0.872D+00 + Coeff: -0.503D-01 0.178D+00 0.872D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.13D-06 MaxDP=5.20D-05 DE=-4.58D-07 OVMax= 1.22D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627843120 Delta-E= -0.000000047287 Rises=F Damp=F + DIIS: error= 9.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627843120 IErMin= 4 ErrMin= 9.40D-06 + ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-08 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01-0.235D+00 0.310D+00 0.895D+00 + Coeff: 0.301D-01-0.235D+00 0.310D+00 0.895D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.62D-06 MaxDP=4.31D-05 DE=-4.73D-08 OVMax= 1.07D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627864112 Delta-E= -0.000000020992 Rises=F Damp=F + DIIS: error= 4.88D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627864112 IErMin= 5 ErrMin= 4.88D-06 + ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-09 BMatP= 2.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.782D-02-0.327D-01-0.981D-01 0.406D-01 0.108D+01 + Coeff: 0.782D-02-0.327D-01-0.981D-01 0.406D-01 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.57D-07 MaxDP=2.25D-05 DE=-2.10D-08 OVMax= 6.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627868810 Delta-E= -0.000000004698 Rises=F Damp=F + DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627868810 IErMin= 6 ErrMin= 2.55D-06 + ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 2.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-02 0.460D-01-0.118D+00-0.211D+00 0.450D+00 0.838D+00 + Coeff: -0.445D-02 0.460D-01-0.118D+00-0.211D+00 0.450D+00 0.838D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.99D-07 MaxDP=1.88D-05 DE=-4.70D-09 OVMax= 4.37D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627870618 Delta-E= -0.000000001808 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627870618 IErMin= 7 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-10 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-02 0.129D-01-0.517D-02-0.439D-01-0.886D-01 0.125D+00 + Coeff-Com: 0.100D+01 + Coeff: -0.203D-02 0.129D-01-0.517D-02-0.439D-01-0.886D-01 0.125D+00 + Coeff: 0.100D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.93D-05 DE=-1.81D-09 OVMax= 4.44D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627871609 Delta-E= -0.000000000991 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627871609 IErMin= 8 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 3.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.927D-03-0.113D-01 0.361D-01 0.554D-01-0.160D+00-0.237D+00 + Coeff-Com: 0.259D+00 0.106D+01 + Coeff: 0.927D-03-0.113D-01 0.361D-01 0.554D-01-0.160D+00-0.237D+00 + Coeff: 0.259D+00 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.89D-07 MaxDP=2.30D-05 DE=-9.91D-10 OVMax= 5.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627872592 Delta-E= -0.000000000984 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627872592 IErMin= 9 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-10 BMatP= 2.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.627D-03-0.421D-02 0.310D-02 0.156D-01 0.213D-01-0.518D-01 + Coeff-Com: -0.294D+00 0.406D-01 0.127D+01 + Coeff: 0.627D-03-0.421D-02 0.310D-02 0.156D-01 0.213D-01-0.518D-01 + Coeff: -0.294D+00 0.406D-01 0.127D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.27D-07 MaxDP=2.69D-05 DE=-9.84D-10 OVMax= 6.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627873648 Delta-E= -0.000000001056 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627873648 IErMin=10 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-10 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-03 0.114D-01-0.355D-01-0.543D-01 0.152D+00 0.228D+00 + Coeff-Com: -0.208D+00-0.100D+01-0.198D+00 0.211D+01 + Coeff: -0.986D-03 0.114D-01-0.355D-01-0.543D-01 0.152D+00 0.228D+00 + Coeff: -0.208D+00-0.100D+01-0.198D+00 0.211D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.95D-07 MaxDP=5.74D-05 DE=-1.06D-09 OVMax= 1.30D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627875732 Delta-E= -0.000000002083 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627875732 IErMin=11 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.890D-03 0.474D-02 0.217D-02-0.124D-01-0.796D-01 0.309D-01 + Coeff-Com: 0.573D+00 0.217D+00-0.248D+01-0.368D+00 0.311D+01 + Coeff: -0.890D-03 0.474D-02 0.217D-02-0.124D-01-0.796D-01 0.309D-01 + Coeff: 0.573D+00 0.217D+00-0.248D+01-0.368D+00 0.311D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.86D-06 MaxDP=1.54D-04 DE=-2.08D-09 OVMax= 3.49D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627880302 Delta-E= -0.000000004570 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627880302 IErMin=12 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.135D-01 0.482D-01 0.714D-01-0.232D+00-0.298D+00 + Coeff-Com: 0.439D+00 0.153D+01-0.568D+00-0.296D+01 0.942D+00 0.204D+01 + Coeff: 0.102D-02-0.135D-01 0.482D-01 0.714D-01-0.232D+00-0.298D+00 + Coeff: 0.439D+00 0.153D+01-0.568D+00-0.296D+01 0.942D+00 0.204D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.73D-06 MaxDP=2.26D-04 DE=-4.57D-09 OVMax= 5.11D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627884392 Delta-E= -0.000000004090 Rises=F Damp=F + DIIS: error= 5.16D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627884392 IErMin=13 ErrMin= 5.16D-07 + ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-11 BMatP= 7.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D-03-0.553D-02 0.105D-01 0.246D-01-0.171D-01-0.900D-01 + Coeff-Com: -0.192D+00 0.298D+00 0.107D+01-0.553D+00-0.131D+01 0.537D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.668D-03-0.553D-02 0.105D-01 0.246D-01-0.171D-01-0.900D-01 + Coeff: -0.192D+00 0.298D+00 0.107D+01-0.553D+00-0.131D+01 0.537D+00 + Coeff: 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.14D-04 DE=-4.09D-09 OVMax= 2.57D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627885276 Delta-E= -0.000000000884 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627885276 IErMin=14 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.25D-12 BMatP= 2.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-03 0.533D-02-0.196D-01-0.283D-01 0.938D-01 0.118D+00 + Coeff-Com: -0.185D+00-0.604D+00 0.236D+00 0.117D+01-0.399D+00-0.760D+00 + Coeff-Com: -0.110D-02 0.138D+01 + Coeff: -0.403D-03 0.533D-02-0.196D-01-0.283D-01 0.938D-01 0.118D+00 + Coeff: -0.185D+00-0.604D+00 0.236D+00 0.117D+01-0.399D+00-0.760D+00 + Coeff: -0.110D-02 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.52D-07 MaxDP=4.57D-05 DE=-8.84D-10 OVMax= 1.03D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627885428 Delta-E= -0.000000000152 Rises=F Damp=F + DIIS: error= 9.05D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627885428 IErMin=15 ErrMin= 9.05D-08 + ErrMax= 9.05D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-12 BMatP= 8.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-03 0.225D-02-0.515D-02-0.104D-01 0.143D-01 0.413D-01 + Coeff-Com: 0.370D-01-0.153D+00-0.287D+00 0.270D+00 0.354D+00-0.224D+00 + Coeff-Com: -0.381D+00 0.970D-01 0.124D+01 + Coeff: -0.245D-03 0.225D-02-0.515D-02-0.104D-01 0.143D-01 0.413D-01 + Coeff: 0.370D-01-0.153D+00-0.287D+00 0.270D+00 0.354D+00-0.224D+00 + Coeff: -0.381D+00 0.970D-01 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.85D-07 MaxDP=1.52D-05 DE=-1.52D-10 OVMax= 3.43D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627885453 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627885453 IErMin=16 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-13 BMatP= 2.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-03-0.178D-02 0.720D-02 0.100D-01-0.368D-01-0.386D-01 + Coeff-Com: 0.773D-01 0.223D+00-0.130D+00-0.448D+00 0.220D+00 0.278D+00 + Coeff-Com: -0.566D-01-0.572D+00 0.223D+00 0.124D+01 + Coeff: 0.122D-03-0.178D-02 0.720D-02 0.100D-01-0.368D-01-0.386D-01 + Coeff: 0.773D-01 0.223D+00-0.130D+00-0.448D+00 0.220D+00 0.278D+00 + Coeff: -0.566D-01-0.572D+00 0.223D+00 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.48D-08 MaxDP=6.78D-06 DE=-2.55D-11 OVMax= 1.53D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627885448 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -668.943627885453 IErMin=17 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-13 BMatP= 7.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-04-0.369D-03 0.694D-03 0.174D-02-0.191D-02-0.534D-02 + Coeff-Com: -0.119D-01 0.215D-01 0.627D-01-0.389D-01-0.738D-01 0.309D-01 + Coeff-Com: 0.806D-01-0.199D-02-0.259D+00-0.335D-01 0.123D+01 + Coeff: 0.425D-04-0.369D-03 0.694D-03 0.174D-02-0.191D-02-0.534D-02 + Coeff: -0.119D-01 0.215D-01 0.627D-01-0.389D-01-0.738D-01 0.309D-01 + Coeff: 0.806D-01-0.199D-02-0.259D+00-0.335D-01 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-08 MaxDP=1.31D-06 DE= 5.46D-12 OVMax= 2.96D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627885448 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.30D-09 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= -668.943627885453 IErMin=18 ErrMin= 6.30D-09 + ErrMax= 6.30D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-14 BMatP= 1.04D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-04 0.244D-03-0.106D-02-0.138D-02 0.544D-02 0.580D-02 + Coeff-Com: -0.137D-01-0.320D-01 0.262D-01 0.647D-01-0.401D-01-0.406D-01 + Coeff-Com: 0.162D-01 0.875D-01-0.595D-01-0.186D+00 0.874D-01 0.108D+01 + Coeff: -0.150D-04 0.244D-03-0.106D-02-0.138D-02 0.544D-02 0.580D-02 + Coeff: -0.137D-01-0.320D-01 0.262D-01 0.647D-01-0.401D-01-0.406D-01 + Coeff: 0.162D-01 0.875D-01-0.595D-01-0.186D+00 0.874D-01 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.93D-09 MaxDP=2.69D-07 DE=-9.09D-13 OVMax= 6.09D-07 + + SCF Done: E(UwB97XD) = -668.943627885 A.U. after 18 cycles + NFock= 18 Conv=0.39D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650253788612D+02 PE=-2.333706401700D+03 EE= 6.192755686103D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 1323.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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= 1 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 Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 140.1 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03708938D-01-4.95392078D-02 1.16896548D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000044147 -0.000006366 0.000035262 + 2 6 -0.000067732 -0.000016849 -0.000054952 + 3 6 -0.000030089 -0.000016685 0.000040311 + 4 6 0.000044537 0.000042059 0.000043829 + 5 6 -0.000040172 0.000007956 -0.000009083 + 6 6 0.000022376 -0.000006599 -0.000028034 + 7 6 0.000053916 0.000010276 0.000037271 + 8 6 -0.000011783 -0.000020729 -0.000059374 + 9 1 0.000007024 -0.000004488 0.000004384 + 10 1 -0.000000597 0.000004168 -0.000003129 + 11 1 -0.000008290 0.000002055 0.000000736 + 12 1 -0.000005707 -0.000004743 -0.000003346 + 13 1 0.000000771 -0.000008534 0.000003986 + 14 1 -0.000002818 0.000008264 0.000001518 + 15 1 0.000005989 0.000006796 -0.000003760 + 16 1 -0.000011572 0.000003416 -0.000005618 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000067732 RMS 0.000025775 + Leave Link 716 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000064538 RMS 0.000017811 + Search for a local minimum. + Step number 84 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17811D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 79 78 80 81 + 82 83 84 + DE= -1.75D-07 DEPred=-5.10D-07 R= 3.43D-01 + Trust test= 3.43D-01 RLast= 8.46D-03 DXMaxT set to 3.22D-01 + ITU= 0 1 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 + ITU= 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 + ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 + Eigenvalues --- 0.00000 0.00000 0.00003 0.00108 0.00207 + Eigenvalues --- 0.00462 0.00772 0.01110 0.01168 0.01491 + Eigenvalues --- 0.01637 0.02120 0.02900 0.03622 0.04529 + Eigenvalues --- 0.05476 0.07698 0.08864 0.09217 0.10300 + Eigenvalues --- 0.10950 0.11291 0.11465 0.13246 0.14267 + Eigenvalues --- 0.16078 0.16991 0.18149 0.22568 0.23487 + Eigenvalues --- 0.28054 0.32208 0.33405 0.33721 0.35455 + Eigenvalues --- 0.38083 0.38224 0.38371 0.38593 0.38987 + Eigenvalues --- 0.39729 0.44754 + Eigenvalue 1 is 1.50D-12 Eigenvector: + R2 D3 D2 D1 A1 + 1 0.86800 0.28194 0.28125 0.27880 -0.07804 + D11 D13 D4 D15 D6 + 1 -0.02173 -0.01780 0.01776 0.01755 0.01722 + Eigenvalue 2 is 3.20D-08 Eigenvector: + D6 D8 D2 D4 D1 + 1 -0.37860 -0.34533 0.33642 -0.33160 0.31739 + D3 R2 D7 D9 D5 + 1 0.31649 -0.26487 -0.26096 -0.22769 -0.21396 + Eigenvalue 3 is 3.46D-05 Eigenvector: + R2 D3 D1 D2 D6 + 1 0.41250 -0.39377 -0.37921 -0.37751 -0.28844 + D8 D4 D7 D9 D5 + 1 -0.26295 -0.26251 -0.20340 -0.17791 -0.17747 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 + RFO step: Lambda=-9.72497465D-08. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.1244255504D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.23479 0.12326 0.05712 0.01277 0.57207 + Iteration 1 RMS(Cart)= 0.00837369 RMS(Int)= 0.00003419 + Iteration 2 RMS(Cart)= 0.00006145 RMS(Int)= 0.00000315 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 + ITry= 1 IFail=0 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43848 -0.00006 -0.00034 -0.00051 -0.00085 3.43763 + R2 9.46046 -0.00001 0.01190 -0.02085 -0.00895 9.45151 + R3 2.81379 0.00003 0.00011 0.00019 0.00030 2.81409 + R4 2.10332 0.00000 0.00001 -0.00002 -0.00001 2.10331 + R5 2.08078 0.00000 0.00003 0.00000 0.00003 2.08081 + R6 2.79905 0.00005 0.00024 -0.00032 -0.00009 2.79896 + R7 2.80655 0.00006 0.00011 0.00055 0.00066 2.80721 + R8 2.78861 -0.00002 -0.00014 0.00007 -0.00006 2.78855 + R9 2.08096 0.00000 -0.00002 -0.00013 -0.00015 2.08081 + R10 2.80925 0.00002 -0.00007 0.00060 0.00053 2.80978 + R11 2.07882 0.00001 0.00002 0.00014 0.00016 2.07898 + R12 2.65219 -0.00002 -0.00001 0.00012 0.00011 2.65230 + R13 2.06674 0.00000 0.00001 -0.00004 -0.00003 2.06671 + R14 2.62582 0.00006 0.00008 0.00007 0.00015 2.62597 + R15 2.06744 0.00001 0.00001 0.00005 0.00006 2.06750 + R16 2.06698 0.00001 0.00001 -0.00003 -0.00002 2.06696 + A1 1.72854 -0.00006 -0.00382 0.00077 -0.00305 1.72550 + A2 1.99292 0.00000 0.00030 0.00019 0.00048 1.99341 + A3 1.80174 0.00000 0.00013 0.00017 0.00030 1.80204 + A4 1.90078 -0.00001 -0.00015 -0.00022 -0.00038 1.90041 + A5 1.95366 0.00000 -0.00010 0.00006 -0.00005 1.95361 + A6 1.95241 0.00000 -0.00008 -0.00003 -0.00012 1.95229 + A7 1.85146 0.00000 -0.00011 -0.00017 -0.00028 1.85119 + A8 2.13161 0.00003 -0.00003 0.00011 0.00009 2.13170 + A9 2.09823 -0.00002 -0.00007 -0.00053 -0.00058 2.09764 + A10 1.97451 -0.00001 -0.00006 0.00024 0.00019 1.97470 + A11 1.96556 0.00000 0.00000 0.00009 0.00009 1.96565 + A12 2.06577 0.00000 -0.00007 0.00026 0.00019 2.06596 + A13 2.06643 0.00000 0.00018 0.00009 0.00028 2.06671 + A14 1.96802 0.00002 0.00004 0.00018 0.00022 1.96824 + A15 2.07733 -0.00001 0.00010 -0.00008 0.00002 2.07735 + A16 2.06947 -0.00001 0.00009 -0.00030 -0.00022 2.06925 + A17 2.06886 0.00000 -0.00002 -0.00057 -0.00058 2.06828 + A18 2.11093 0.00000 -0.00003 0.00026 0.00023 2.11117 + A19 2.10122 0.00000 0.00003 0.00026 0.00029 2.10151 + A20 2.13545 0.00001 0.00001 0.00018 0.00019 2.13564 + A21 2.07203 -0.00001 -0.00003 -0.00004 -0.00007 2.07197 + A22 2.07265 0.00000 0.00001 -0.00010 -0.00009 2.07256 + A23 2.08220 -0.00001 0.00001 0.00017 0.00018 2.08238 + A24 2.09058 0.00000 -0.00003 -0.00009 -0.00012 2.09046 + A25 2.10984 0.00001 0.00000 -0.00004 -0.00004 2.10980 + D1 -0.47631 0.00000 0.01476 -0.02792 -0.01316 -0.48947 + D2 -2.60135 0.00000 0.01463 -0.02821 -0.01358 -2.61493 + D3 1.71982 0.00000 0.01475 -0.02801 -0.01326 1.70656 + D4 2.39099 0.00000 0.00112 0.00379 0.00492 2.39591 + D5 -1.19543 0.00000 0.00079 0.00339 0.00417 -1.19126 + D6 -1.85308 0.00000 0.00142 0.00418 0.00561 -1.84747 + D7 0.84368 0.00000 0.00109 0.00377 0.00485 0.84854 + D8 0.22222 0.00000 0.00116 0.00398 0.00514 0.22736 + D9 2.91898 0.00000 0.00083 0.00357 0.00439 2.92337 + D10 1.87071 0.00000 -0.00022 0.00065 0.00043 1.87115 + D11 -1.89687 0.00000 0.00002 0.00134 0.00137 -1.89551 + D12 -0.85463 0.00000 0.00010 0.00121 0.00132 -0.85331 + D13 1.66097 0.00001 0.00035 0.00190 0.00225 1.66322 + D14 -2.27585 -0.00001 0.00006 -0.00119 -0.00113 -2.27698 + D15 0.90148 -0.00001 0.00063 -0.00246 -0.00183 0.89965 + D16 0.45831 0.00000 -0.00025 -0.00157 -0.00182 0.45649 + D17 -2.64754 0.00000 0.00033 -0.00285 -0.00252 -2.65006 + D18 0.88721 0.00001 0.00011 0.00040 0.00051 0.88772 + D19 -1.65534 0.00000 -0.00029 0.00083 0.00054 -1.65480 + D20 -1.62813 0.00001 -0.00003 -0.00036 -0.00039 -1.62851 + D21 2.11251 0.00000 -0.00043 0.00007 -0.00036 2.11215 + D22 -0.52485 0.00000 -0.00015 -0.00139 -0.00154 -0.52639 + D23 2.54634 -0.00001 -0.00029 -0.00218 -0.00246 2.54387 + D24 2.02064 0.00000 0.00026 -0.00174 -0.00148 2.01916 + D25 -1.19136 0.00000 0.00012 -0.00252 -0.00240 -1.19376 + D26 0.12788 0.00000 -0.00003 0.00101 0.00099 0.12887 + D27 -3.09864 -0.00001 -0.00009 0.00154 0.00144 -3.09720 + D28 -2.94371 0.00000 0.00012 0.00179 0.00190 -2.94181 + D29 0.11295 0.00000 0.00005 0.00231 0.00236 0.11532 + D30 -0.09426 0.00000 0.00018 0.00051 0.00069 -0.09357 + D31 3.01118 -0.00001 -0.00040 0.00180 0.00140 3.01258 + D32 3.13229 0.00000 0.00025 -0.00002 0.00024 3.13252 + D33 -0.04546 0.00000 -0.00033 0.00128 0.00095 -0.04451 + Item Value Threshold Converged? + Maximum Force 0.000065 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.042384 0.001800 NO + RMS Displacement 0.008381 0.001200 NO + Predicted change in Energy=-3.607486D-07 + Optimization stopped. + -- Number of steps exceeded, NStep= 84 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.8191 -DE/DX = -0.0001 ! + ! R2 R(1,9) 5.0015 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4892 -DE/DX = 0.0 ! + ! R4 R(2,10) 1.113 -DE/DX = 0.0 ! + ! R5 R(2,11) 1.1011 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4811 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.4855 -DE/DX = 0.0001 ! + ! R8 R(4,5) 1.4756 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.1011 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4869 -DE/DX = 0.0 ! + ! R11 R(5,13) 1.1002 -DE/DX = 0.0 ! + ! R12 R(6,7) 1.4035 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0937 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.3896 -DE/DX = 0.0001 ! + ! R15 R(7,15) 1.0941 -DE/DX = 0.0 ! + ! R16 R(8,16) 1.0938 -DE/DX = 0.0 ! + ! A1 A(2,1,9) 98.8637 -DE/DX = -0.0001 ! + ! A2 A(1,2,3) 114.2139 -DE/DX = 0.0 ! + ! A3 A(1,2,10) 103.2495 -DE/DX = 0.0 ! + ! A4 A(1,2,11) 108.8853 -DE/DX = 0.0 ! + ! A5 A(3,2,10) 111.9335 -DE/DX = 0.0 ! + ! A6 A(3,2,11) 111.858 -DE/DX = 0.0 ! + ! A7 A(10,2,11) 106.0652 -DE/DX = 0.0 ! + ! A8 A(2,3,4) 122.1374 -DE/DX = 0.0 ! + ! A9 A(2,3,8) 120.1861 -DE/DX = 0.0 ! + ! A10 A(4,3,8) 113.1419 -DE/DX = 0.0 ! + ! A11 A(3,4,5) 112.6234 -DE/DX = 0.0 ! + ! A12 A(3,4,12) 118.3708 -DE/DX = 0.0 ! + ! A13 A(5,4,12) 118.4138 -DE/DX = 0.0 ! + ! A14 A(4,5,6) 112.7717 -DE/DX = 0.0 ! + ! A15 A(4,5,13) 119.0234 -DE/DX = 0.0 ! + ! A16 A(6,5,13) 118.5596 -DE/DX = 0.0 ! + ! A17 A(5,6,7) 118.5037 -DE/DX = 0.0 ! + ! A18 A(5,6,14) 120.961 -DE/DX = 0.0 ! + ! A19 A(7,6,14) 120.4079 -DE/DX = 0.0 ! + ! A20 A(6,7,8) 122.3633 -DE/DX = 0.0 ! + ! A21 A(6,7,15) 118.7149 -DE/DX = 0.0 ! + ! A22 A(8,7,15) 118.749 -DE/DX = 0.0 ! + ! A23 A(3,8,7) 119.3116 -DE/DX = 0.0 ! + ! A24 A(3,8,16) 119.7747 -DE/DX = 0.0 ! + ! A25 A(7,8,16) 120.8827 -DE/DX = 0.0 ! + ! D1 D(9,1,2,3) -28.0448 -DE/DX = 0.0 ! + ! D2 D(9,1,2,10) -149.8243 -DE/DX = 0.0 ! + ! D3 D(9,1,2,11) 97.7787 -DE/DX = 0.0 ! + ! D4 D(1,2,3,4) 137.2758 -DE/DX = 0.0 ! + ! D5 D(1,2,3,8) -68.2544 -DE/DX = 0.0 ! + ! D6 D(10,2,3,4) -105.8523 -DE/DX = 0.0 ! + ! D7 D(10,2,3,8) 48.6176 -DE/DX = 0.0 ! + ! D8 D(11,2,3,4) 13.0269 -DE/DX = 0.0 ! + ! D9 D(11,2,3,8) 167.4968 -DE/DX = 0.0 ! + ! D10 D(2,3,4,5) 107.2088 -DE/DX = 0.0 ! + ! D11 D(2,3,4,12) -108.6047 -DE/DX = 0.0 ! + ! D12 D(8,3,4,5) -48.8911 -DE/DX = 0.0 ! + ! D13 D(8,3,4,12) 95.2954 -DE/DX = 0.0 ! + ! D14 D(2,3,8,7) -130.4614 -DE/DX = 0.0 ! + ! D15 D(2,3,8,16) 51.5462 -DE/DX = 0.0 ! + ! D16 D(4,3,8,7) 26.1551 -DE/DX = 0.0 ! + ! D17 D(4,3,8,16) -151.8373 -DE/DX = 0.0 ! + ! D18 D(3,4,5,6) 50.8627 -DE/DX = 0.0 ! + ! D19 D(3,4,5,13) -94.8131 -DE/DX = 0.0 ! + ! D20 D(12,4,5,6) -93.307 -DE/DX = 0.0 ! + ! D21 D(12,4,5,13) 121.0173 -DE/DX = 0.0 ! + ! D22 D(4,5,6,7) -30.16 -DE/DX = 0.0 ! + ! D23 D(4,5,6,14) 145.7532 -DE/DX = 0.0 ! + ! D24 D(13,5,6,7) 115.6893 -DE/DX = 0.0 ! + ! D25 D(13,5,6,14) -68.3976 -DE/DX = 0.0 ! + ! D26 D(5,6,7,8) 7.3835 -DE/DX = 0.0 ! + ! D27 D(5,6,7,15) -177.4563 -DE/DX = 0.0 ! + ! D28 D(14,6,7,8) -168.5531 -DE/DX = 0.0 ! + ! D29 D(14,6,7,15) 6.6071 -DE/DX = 0.0 ! + ! D30 D(6,7,8,3) -5.3611 -DE/DX = 0.0 ! + ! D31 D(6,7,8,16) 172.6084 -DE/DX = 0.0 ! + ! D32 D(15,7,8,3) 179.4803 -DE/DX = 0.0 ! + ! D33 D(15,7,8,16) -2.5502 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 9 0.420 Angstoms. + Leave Link 103 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.884500 -1.573803 -0.919675 + 2 6 0 -1.433310 -1.482434 0.174175 + 3 6 0 -0.615033 -0.250626 0.000469 + 4 6 0 -0.078457 0.507890 1.154015 + 5 6 0 1.378645 0.339571 1.315639 + 6 6 0 2.129768 0.592247 0.057896 + 7 6 0 1.499987 0.317486 -1.165881 + 8 6 0 0.159145 -0.037515 -1.248909 + 9 1 0 -3.689054 3.324447 -1.569653 + 10 1 0 -0.861207 -2.401533 -0.084257 + 11 1 0 -1.763546 -1.611746 1.216597 + 12 1 0 -0.521325 1.488920 1.386584 + 13 1 0 1.753607 -0.429677 2.006875 + 14 1 0 3.125366 1.044439 0.078552 + 15 1 0 2.064035 0.463618 -2.091854 + 16 1 0 -0.338614 -0.128312 -2.218646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819563 0.000000 + 3 C 2.783512 1.488994 0.000000 + 4 C 4.062944 2.599443 1.481192 0.000000 + 5 C 5.179964 3.539736 2.460235 1.475669 0.000000 + 6 C 5.548900 4.124724 2.871875 2.466749 1.486590 + 7 C 4.781350 3.693196 2.481216 2.812411 2.484584 + 8 C 3.425251 2.578540 1.485164 2.475472 2.864660 + 9 H 5.006259 5.588866 4.969510 5.328017 6.551028 + 10 H 2.340251 1.113028 2.166606 3.257416 3.806612 + 11 H 2.412807 1.101100 2.156548 2.708560 3.700109 + 12 H 4.503742 3.336255 2.226233 1.101199 2.221693 + 13 H 5.602300 3.824072 3.109370 2.227749 1.100067 + 14 H 6.630998 5.213037 3.959025 3.421840 2.253500 + 15 H 5.478420 4.599286 3.473524 3.889460 3.477953 + 16 H 3.202858 2.959324 2.239607 3.441987 3.957153 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403477 0.000000 + 8 C 2.446976 1.389524 0.000000 + 9 H 6.631178 6.010905 5.119990 0.000000 + 10 H 4.234248 3.760081 2.825971 6.556674 0.000000 + 11 H 4.621479 4.477587 3.500523 5.986382 1.769238 + 12 H 3.098019 3.460207 3.120715 4.705636 4.173070 + 13 H 2.232565 3.269398 3.646400 7.517152 3.885654 + 14 H 1.093673 2.172311 3.425091 7.372336 5.272001 + 15 H 2.154598 1.094043 2.142498 6.446322 4.560326 + 16 H 3.434349 2.165064 1.093800 4.854708 3.161685 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344568 0.000000 + 13 H 3.793704 3.039916 0.000000 + 14 H 5.679078 3.899598 2.788041 0.000000 + 15 H 5.468396 4.453634 4.206415 2.484842 0.000000 + 16 H 4.003985 3.955566 4.724748 4.318752 2.477737 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6888686 0.9251066 0.8390280 + Leave Link 202 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -89.01758 -10.34238 -10.32387 -10.32250 -10.32152 + Alpha occ. eigenvalues -- -10.32039 -10.31819 -10.31667 -8.06872 -6.02914 + Alpha occ. eigenvalues -- -6.02044 -6.01093 -0.96570 -0.90128 -0.85143 + Alpha occ. eigenvalues -- -0.83136 -0.74059 -0.70140 -0.67524 -0.60394 + Alpha occ. eigenvalues -- -0.59231 -0.55722 -0.52790 -0.51160 -0.50621 + Alpha occ. eigenvalues -- -0.48502 -0.47913 -0.45145 -0.43339 -0.39985 + Alpha occ. eigenvalues -- -0.36334 -0.33493 -0.31710 -0.30762 -0.28678 + Alpha occ. eigenvalues -- -0.22071 + Alpha virt. eigenvalues -- 0.09921 0.13050 0.15522 0.17110 0.18468 + Alpha virt. eigenvalues -- 0.19123 0.19707 0.20594 0.22564 0.27990 + Alpha virt. eigenvalues -- 0.31964 0.32510 0.35318 0.37527 0.40965 + Alpha virt. eigenvalues -- 0.43469 0.44641 0.46171 0.48987 0.50122 + Alpha virt. eigenvalues -- 0.50838 0.51993 0.54860 0.55894 0.56071 + Alpha virt. eigenvalues -- 0.58058 0.59024 0.60051 0.61588 0.64348 + Alpha virt. eigenvalues -- 0.64370 0.65628 0.66926 0.68900 0.69873 + Alpha virt. eigenvalues -- 0.70654 0.71146 0.72377 0.73284 0.73916 + Alpha virt. eigenvalues -- 0.75073 0.75899 0.76032 0.77293 0.78650 + Alpha virt. eigenvalues -- 0.79379 0.81151 0.81778 0.83459 0.84833 + Alpha virt. eigenvalues -- 0.86891 0.87332 0.91380 0.93356 0.94122 + Alpha virt. eigenvalues -- 1.03647 1.06555 1.10464 1.13763 1.21177 + Alpha virt. eigenvalues -- 1.31457 1.34807 1.36145 1.41683 1.44393 + Alpha virt. eigenvalues -- 1.44398 1.44412 1.49469 1.52110 1.55128 + Alpha virt. eigenvalues -- 1.62053 1.66622 1.69064 1.70058 1.73322 + Alpha virt. eigenvalues -- 1.76383 1.77697 1.79477 1.80120 1.82916 + Alpha virt. eigenvalues -- 1.83747 1.85901 1.86966 1.88711 1.91327 + Alpha virt. eigenvalues -- 1.95724 1.99092 2.01565 2.03722 2.04819 + Alpha virt. eigenvalues -- 2.06628 2.10896 2.12000 2.13973 2.15150 + Alpha virt. eigenvalues -- 2.20629 2.21440 2.27040 2.31095 2.32317 + Alpha virt. eigenvalues -- 2.37565 2.41383 2.46816 2.49305 2.52745 + Alpha virt. eigenvalues -- 2.56760 2.58757 2.65795 2.73548 2.79471 + Alpha virt. eigenvalues -- 2.81047 2.83435 2.87333 2.91648 2.95367 + Alpha virt. eigenvalues -- 2.99761 3.03282 3.06635 3.16390 3.43513 + Beta occ. eigenvalues -- -89.01195 -10.34243 -10.31693 -10.31230 -10.31223 + Beta occ. eigenvalues -- -10.31145 -10.31122 -10.30967 -8.06303 -6.01558 + Beta occ. eigenvalues -- -6.01170 -6.00669 -0.93209 -0.87780 -0.81502 + Beta occ. eigenvalues -- -0.79085 -0.70205 -0.66669 -0.64479 -0.58242 + Beta occ. eigenvalues -- -0.56705 -0.53715 -0.50238 -0.48858 -0.48252 + Beta occ. eigenvalues -- -0.45293 -0.45132 -0.42734 -0.37833 -0.30979 + Beta virt. eigenvalues -- -0.07288 -0.04364 -0.02431 0.01662 0.06628 + Beta virt. eigenvalues -- 0.13610 0.14877 0.16292 0.18290 0.19718 + Beta virt. eigenvalues -- 0.20044 0.20447 0.22444 0.23129 0.30078 + Beta virt. eigenvalues -- 0.33954 0.34837 0.38210 0.40454 0.42589 + Beta virt. eigenvalues -- 0.44560 0.45444 0.46708 0.48253 0.50747 + Beta virt. eigenvalues -- 0.51407 0.53219 0.57116 0.57634 0.58627 + Beta virt. eigenvalues -- 0.61328 0.61932 0.62394 0.65101 0.66996 + Beta virt. eigenvalues -- 0.67260 0.67670 0.70624 0.71854 0.71966 + Beta virt. eigenvalues -- 0.72873 0.73005 0.74206 0.74517 0.75456 + Beta virt. eigenvalues -- 0.77090 0.77744 0.78933 0.79925 0.80786 + Beta virt. eigenvalues -- 0.81105 0.82829 0.83495 0.84752 0.86862 + Beta virt. eigenvalues -- 0.88282 0.88782 0.92848 0.94646 0.95507 + Beta virt. eigenvalues -- 1.05215 1.07822 1.12703 1.15220 1.22694 + Beta virt. eigenvalues -- 1.32545 1.32808 1.35599 1.38208 1.43432 + Beta virt. eigenvalues -- 1.51877 1.54894 1.57002 1.64010 1.68293 + Beta virt. eigenvalues -- 1.70757 1.72073 1.75052 1.79148 1.79213 + Beta virt. eigenvalues -- 1.82036 1.82586 1.85198 1.86676 1.89332 + Beta virt. eigenvalues -- 1.89799 1.91335 1.93228 1.97853 2.00926 + Beta virt. eigenvalues -- 2.02625 2.05134 2.06908 2.08849 2.13769 + Beta virt. eigenvalues -- 2.14237 2.16347 2.18449 2.18710 2.19623 + Beta virt. eigenvalues -- 2.22721 2.24022 2.26217 2.30270 2.34048 + Beta virt. eigenvalues -- 2.35896 2.40498 2.43246 2.48949 2.51605 + Beta virt. eigenvalues -- 2.56079 2.59882 2.61774 2.68489 2.76053 + Beta virt. eigenvalues -- 2.80918 2.83088 2.84951 2.89327 2.93299 + Beta virt. eigenvalues -- 2.97020 3.02067 3.05885 3.07758 3.17791 + Beta virt. eigenvalues -- 3.44698 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 S 15.915859 0.273377 -0.094361 0.001770 -0.000119 -0.000083 + 2 C 0.273377 4.876790 0.318588 -0.046524 -0.003007 0.000163 + 3 C -0.094361 0.318588 5.558939 0.351070 -0.078999 -0.043338 + 4 C 0.001770 -0.046524 0.351070 5.125107 0.365259 -0.046045 + 5 C -0.000119 -0.003007 -0.078999 0.365259 5.218929 0.298934 + 6 C -0.000083 0.000163 -0.043338 -0.046045 0.298934 5.086510 + 7 C 0.000945 0.001877 -0.023320 -0.027675 -0.027085 0.460398 + 8 C -0.002456 -0.063454 0.268127 -0.037043 -0.040651 -0.028212 + 9 H 0.000026 -0.000009 0.000025 -0.000014 0.000000 0.000000 + 10 H -0.032416 0.350516 -0.025475 0.002529 0.002391 0.000010 + 11 H -0.027796 0.386554 -0.030060 0.001595 0.000369 0.000003 + 12 H 0.000112 0.003963 -0.041731 0.402241 -0.039924 0.000876 + 13 H -0.000002 0.000657 -0.001345 -0.039199 0.401358 -0.036827 + 14 H 0.000000 -0.000004 -0.000170 0.005613 -0.049562 0.415952 + 15 H -0.000003 -0.000165 0.008988 -0.000260 0.008501 -0.050091 + 16 H 0.013472 -0.002880 -0.059925 0.006490 -0.000250 0.007963 + 7 8 9 10 11 12 + 1 S 0.000945 -0.002456 0.000026 -0.032416 -0.027796 0.000112 + 2 C 0.001877 -0.063454 -0.000009 0.350516 0.386554 0.003963 + 3 C -0.023320 0.268127 0.000025 -0.025475 -0.030060 -0.041731 + 4 C -0.027675 -0.037043 -0.000014 0.002529 0.001595 0.402241 + 5 C -0.027085 -0.040651 0.000000 0.002391 0.000369 -0.039924 + 6 C 0.460398 -0.028212 0.000000 0.000010 0.000003 0.000876 + 7 C 4.775347 0.496751 -0.000002 0.000915 -0.000036 -0.000461 + 8 C 0.496751 5.030811 0.000007 0.005525 0.007634 0.002736 + 9 H -0.000002 0.000007 0.999878 0.000000 0.000000 0.000039 + 10 H 0.000915 0.005525 0.000000 0.610716 -0.009086 -0.000368 + 11 H -0.000036 0.007634 0.000000 -0.009086 0.582243 0.000596 + 12 H -0.000461 0.002736 0.000039 -0.000368 0.000596 0.584652 + 13 H 0.000833 0.000774 0.000000 0.000009 0.000009 0.004069 + 14 H -0.034944 0.008120 0.000000 0.000004 0.000000 -0.000015 + 15 H 0.424345 -0.049500 0.000000 -0.000052 0.000008 0.000001 + 16 H -0.032125 0.417138 0.000015 -0.000964 0.000112 0.000040 + 13 14 15 16 + 1 S -0.000002 0.000000 -0.000003 0.013472 + 2 C 0.000657 -0.000004 -0.000165 -0.002880 + 3 C -0.001345 -0.000170 0.008988 -0.059925 + 4 C -0.039199 0.005613 -0.000260 0.006490 + 5 C 0.401358 -0.049562 0.008501 -0.000250 + 6 C -0.036827 0.415952 -0.050091 0.007963 + 7 C 0.000833 -0.034944 0.424345 -0.032125 + 8 C 0.000774 0.008120 -0.049500 0.417138 + 9 H 0.000000 0.000000 0.000000 0.000015 + 10 H 0.000009 0.000004 -0.000052 -0.000964 + 11 H 0.000009 0.000000 0.000008 0.000112 + 12 H 0.004069 -0.000015 0.000001 0.000040 + 13 H 0.595929 0.000029 -0.000199 0.000008 + 14 H 0.000029 0.615066 -0.009966 -0.000203 + 15 H -0.000199 -0.009966 0.642275 -0.010426 + 16 H 0.000008 -0.000203 -0.010426 0.617742 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 S 1.132528 -0.009425 -0.043378 0.000259 -0.000279 0.000008 + 2 C -0.009425 -0.017202 -0.004316 -0.029726 0.000246 -0.000704 + 3 C -0.043378 -0.004316 1.232345 -0.040601 -0.088116 0.000807 + 4 C 0.000259 -0.029726 -0.040601 1.101785 -0.044908 -0.038896 + 5 C -0.000279 0.000246 -0.088116 -0.044908 1.176785 -0.064134 + 6 C 0.000008 -0.000704 0.000807 -0.038896 -0.064134 0.829198 + 7 C -0.000215 -0.000762 -0.019800 -0.010474 -0.021632 -0.004353 + 8 C 0.004152 -0.028692 -0.077712 -0.027067 0.003670 -0.038379 + 9 H 0.000011 -0.000009 0.000023 -0.000014 0.000000 0.000000 + 10 H -0.032749 -0.001602 -0.022075 0.001976 0.002555 -0.000197 + 11 H -0.006117 -0.000667 -0.004826 0.008613 0.000586 0.000047 + 12 H 0.000177 0.003342 -0.033547 0.028788 -0.028631 -0.001215 + 13 H -0.000001 0.000508 0.000359 -0.023902 0.023132 -0.027853 + 14 H -0.000001 0.000025 -0.001015 0.002420 -0.011608 0.014986 + 15 H 0.000007 0.000020 0.000905 -0.000773 0.001274 -0.004219 + 16 H 0.000535 0.003236 -0.011205 0.001793 -0.001167 -0.000240 + 7 8 9 10 11 12 + 1 S -0.000215 0.004152 0.000011 -0.032749 -0.006117 0.000177 + 2 C -0.000762 -0.028692 -0.000009 -0.001602 -0.000667 0.003342 + 3 C -0.019800 -0.077712 0.000023 -0.022075 -0.004826 -0.033547 + 4 C -0.010474 -0.027067 -0.000014 0.001976 0.008613 0.028788 + 5 C -0.021632 0.003670 0.000000 0.002555 0.000586 -0.028631 + 6 C -0.004353 -0.038379 0.000000 -0.000197 0.000047 -0.001215 + 7 C -0.017145 0.012043 -0.000002 0.001325 -0.000002 0.000372 + 8 C 0.012043 0.711040 0.000005 0.005598 0.002298 -0.001978 + 9 H -0.000002 0.000005 0.999869 0.000000 0.000000 0.000038 + 10 H 0.001325 0.005598 0.000000 0.136138 -0.004564 -0.000368 + 11 H -0.000002 0.002298 0.000000 -0.004564 0.028313 -0.000108 + 12 H 0.000372 -0.001978 0.000038 -0.000368 -0.000108 0.052226 + 13 H -0.001735 -0.000358 0.000000 -0.000102 -0.000033 0.001859 + 14 H -0.012557 -0.000124 0.000000 0.000007 -0.000001 0.000209 + 15 H 0.003671 -0.004965 0.000000 -0.000036 0.000003 0.000088 + 16 H -0.009406 0.012325 0.000012 -0.001830 -0.000087 0.000215 + 13 14 15 16 + 1 S -0.000001 -0.000001 0.000007 0.000535 + 2 C 0.000508 0.000025 0.000020 0.003236 + 3 C 0.000359 -0.001015 0.000905 -0.011205 + 4 C -0.023902 0.002420 -0.000773 0.001793 + 5 C 0.023132 -0.011608 0.001274 -0.001167 + 6 C -0.027853 0.014986 -0.004219 -0.000240 + 7 C -0.001735 -0.012557 0.003671 -0.009406 + 8 C -0.000358 -0.000124 -0.004965 0.012325 + 9 H 0.000000 0.000000 0.000000 0.000012 + 10 H -0.000102 0.000007 -0.000036 -0.001830 + 11 H -0.000033 -0.000001 0.000003 -0.000087 + 12 H 0.001859 0.000209 0.000088 0.000215 + 13 H 0.035396 0.002067 0.000030 0.000041 + 14 H 0.002067 -0.008446 0.000654 0.000001 + 15 H 0.000030 0.000654 0.009814 0.000260 + 16 H 0.000041 0.000001 0.000260 -0.006890 + Mulliken charges and spin densities: + 1 2 + 1 S -0.048327 1.045512 + 2 C -0.096441 -0.085729 + 3 C -0.107012 0.887848 + 4 C -0.064915 0.929272 + 5 C -0.056144 0.947774 + 6 C -0.066212 0.664855 + 7 C -0.015763 -0.080671 + 8 C -0.016309 0.571857 + 9 H 0.000036 0.999932 + 10 H 0.095746 0.084076 + 11 H 0.087854 0.023454 + 12 H 0.083174 0.021466 + 13 H 0.073896 0.009409 + 14 H 0.050080 -0.013382 + 15 H 0.036542 0.006733 + 16 H 0.043794 -0.012407 + Sum of Mulliken charges = 0.00000 6.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S -0.048327 1.045512 + 2 C 0.087160 0.021802 + 3 C -0.106977 1.887780 + 4 C 0.018259 0.950738 + 5 C 0.017752 0.957183 + 6 C -0.016132 0.651473 + 7 C 0.020779 -0.073938 + 8 C 0.027485 0.559450 + Electronic spatial extent (au): = 1501.7567 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.5345 Y= -0.1259 Z= 0.2971 Tot= 1.5680 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -58.8651 YY= -56.0975 ZZ= -55.2319 + XY= -1.7939 XZ= -2.9831 YZ= -1.1027 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1336 YY= 0.6340 ZZ= 1.4996 + XY= -1.7939 XZ= -2.9831 YZ= -1.1027 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 93.5157 YYY= 48.2189 ZZZ= 29.5013 XYY= 26.9356 + XXY= 31.1901 XXZ= 16.3195 XZZ= 26.4577 YZZ= 14.5301 + YYZ= 13.9710 XYZ= -1.0897 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1272.0410 YYYY= -487.0810 ZZZZ= -402.3504 XXXY= -239.6331 + XXXZ= -132.2073 YYYX= -228.0385 YYYZ= -35.0725 ZZZX= -123.9865 + ZZZY= -46.5144 XXYY= -317.9293 XXZZ= -273.4820 YYZZ= -147.9130 + XXYZ= -23.8081 YYXZ= -40.3173 ZZXY= -70.3136 + N-N= 3.804618263434D+02 E-N=-2.333706401295D+03 KE= 6.650253788612D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.19093 10.93014 3.90014 3.64590 + 2 C(13) 0.01159 2.17241 0.77517 0.72464 + 3 C(13) 0.21434 40.15892 14.32970 13.39558 + 4 C(13) 0.19105 35.79583 12.77284 11.94020 + 5 C(13) 0.23945 44.86541 16.00909 14.96549 + 6 C(13) 0.13446 25.19245 8.98929 8.40330 + 7 C(13) -0.00275 -0.51564 -0.18399 -0.17200 + 8 C(13) 0.09844 18.44430 6.58138 6.15236 + 9 H(1) 0.26657 198.58810 70.86117 66.24186 + 10 H(1) 0.03784 28.18691 10.05779 9.40214 + 11 H(1) 0.00971 7.23406 2.58129 2.41302 + 12 H(1) 0.01843 13.72692 4.89811 4.57881 + 13 H(1) 0.01275 9.49663 3.38863 3.16773 + 14 H(1) -0.00084 -0.62717 -0.22379 -0.20920 + 15 H(1) 0.00244 1.81515 0.64769 0.60547 + 16 H(1) -0.00113 -0.84550 -0.30170 -0.28203 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.459673 0.884863 -0.425190 + 2 Atom -0.001486 0.041273 -0.039787 + 3 Atom 0.421968 -0.024315 -0.397653 + 4 Atom -0.283163 -0.123076 0.406240 + 5 Atom -0.351786 0.461779 -0.109993 + 6 Atom -0.153814 0.471703 -0.317888 + 7 Atom 0.009994 -0.039570 0.029576 + 8 Atom -0.279272 0.542553 -0.263281 + 9 Atom 0.000478 0.002668 -0.003146 + 10 Atom -0.005197 0.027919 -0.022722 + 11 Atom -0.001386 0.000095 0.001291 + 12 Atom -0.028172 0.058368 -0.030196 + 13 Atom -0.036134 0.024678 0.011456 + 14 Atom 0.058783 -0.005633 -0.053149 + 15 Atom 0.003482 -0.019495 0.016013 + 16 Atom -0.027706 -0.018862 0.046568 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -1.730323 -1.281711 2.292946 + 2 Atom 0.041473 -0.012385 0.038053 + 3 Atom -0.680352 0.312911 -0.156010 + 4 Atom 0.316697 -0.397675 -0.626253 + 5 Atom 0.323776 0.215298 0.680301 + 6 Atom -0.409853 -0.025135 -0.056690 + 7 Atom 0.055458 0.035623 -0.041225 + 8 Atom -0.167190 -0.043584 0.039199 + 9 Atom -0.004754 0.002530 -0.002669 + 10 Atom 0.002749 0.008701 0.005059 + 11 Atom 0.025536 -0.003039 -0.015337 + 12 Atom -0.053019 -0.029901 0.023592 + 13 Atom -0.030700 0.054898 -0.047815 + 14 Atom 0.032795 -0.010406 -0.004936 + 15 Atom 0.004230 -0.014119 0.000027 + 16 Atom -0.001239 0.032003 0.006307 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1553 -88.366 -31.531 -29.476 -0.0259 -0.6113 0.7910 + 1 S(33) Bbb -1.5677 -64.274 -22.934 -21.439 0.8887 0.3482 0.2982 + Bcc 3.7230 152.640 54.466 50.915 -0.4577 0.7107 0.5343 + + Baa -0.0675 -9.058 -3.232 -3.022 0.4243 -0.4389 0.7921 + 2 C(13) Bbb -0.0056 -0.751 -0.268 -0.250 0.7913 -0.2456 -0.5599 + Bcc 0.0731 9.809 3.500 3.272 0.4403 0.8643 0.2431 + + Baa -0.5582 -74.909 -26.729 -24.987 0.5819 0.5727 -0.5774 + 3 C(13) Bbb -0.4419 -59.294 -21.157 -19.778 0.1872 0.5966 0.7804 + Bcc 1.0001 134.202 47.887 44.765 0.7914 -0.5622 0.2399 + + Baa -0.5598 -75.117 -26.804 -25.056 -0.4317 0.8276 0.3588 + 4 C(13) Bbb -0.4589 -61.579 -21.973 -20.541 0.8258 0.2026 0.5263 + Bcc 1.0187 136.696 48.777 45.597 -0.3628 -0.5235 0.7709 + + Baa -0.5620 -75.420 -26.912 -25.157 -0.0012 -0.5532 0.8331 + 5 C(13) Bbb -0.4617 -61.955 -22.107 -20.666 0.9623 -0.2273 -0.1495 + Bcc 1.0237 137.375 49.019 45.823 0.2720 0.8015 0.5326 + + Baa -0.3892 -52.222 -18.634 -17.420 0.7307 0.3850 0.5638 + 6 C(13) Bbb -0.2869 -38.502 -13.738 -12.843 -0.5208 -0.2197 0.8249 + Bcc 0.6761 90.724 32.373 30.262 -0.4415 0.8964 -0.0400 + + Baa -0.0984 -13.200 -4.710 -4.403 -0.5179 0.7616 0.3896 + 7 C(13) Bbb 0.0416 5.584 1.993 1.863 0.5838 0.6475 -0.4898 + Bcc 0.0568 7.615 2.717 2.540 0.6253 0.0262 0.7799 + + Baa -0.3310 -44.418 -15.849 -14.816 0.8681 0.1448 0.4748 + 8 C(13) Bbb -0.2469 -33.128 -11.821 -11.050 -0.4570 -0.1404 0.8783 + Bcc 0.5779 77.545 27.670 25.866 -0.1939 0.9794 0.0557 + + Baa -0.0045 -2.381 -0.850 -0.794 -0.3889 0.0842 0.9174 + 9 H(1) Bbb -0.0032 -1.723 -0.615 -0.575 0.7016 0.6724 0.2357 + Bcc 0.0077 4.104 1.464 1.369 -0.5971 0.7354 -0.3205 + + Baa -0.0266 -14.168 -5.055 -4.726 -0.3690 -0.0675 0.9270 + 10 H(1) Bbb -0.0023 -1.206 -0.430 -0.402 0.9230 -0.1439 0.3569 + Bcc 0.0288 15.374 5.486 5.128 0.1093 0.9873 0.1154 + + Baa -0.0289 -15.407 -5.498 -5.139 -0.6312 0.7152 0.3000 + 11 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.5073 0.0881 0.8572 + Bcc 0.0310 16.519 5.894 5.510 0.5867 0.6933 -0.4185 + + Baa -0.0642 -34.279 -12.232 -11.434 0.8064 0.2451 0.5383 + 12 H(1) Bbb -0.0289 -15.411 -5.499 -5.141 -0.3943 -0.4554 0.7982 + Bcc 0.0931 49.691 17.731 16.575 -0.4408 0.8559 0.2706 + + Baa -0.0722 -38.510 -13.741 -12.846 0.8338 -0.0082 -0.5520 + 13 H(1) Bbb -0.0219 -11.665 -4.162 -3.891 0.3551 0.7735 0.5249 + Bcc 0.0940 50.175 17.904 16.737 0.4227 -0.6337 0.6479 + + Baa -0.0542 -28.920 -10.319 -9.647 0.0775 0.0488 0.9958 + 14 H(1) Bbb -0.0194 -10.342 -3.690 -3.450 -0.3885 0.9213 -0.0149 + Bcc 0.0736 39.262 14.010 13.096 0.9182 0.3857 -0.0904 + + Baa -0.0205 -10.920 -3.897 -3.643 -0.2227 0.9710 -0.0869 + 15 H(1) Bbb -0.0048 -2.584 -0.922 -0.862 0.8053 0.2335 0.5449 + Bcc 0.0253 13.505 4.819 4.505 -0.5494 -0.0514 0.8340 + + Baa -0.0401 -21.412 -7.640 -7.142 0.9225 0.1581 -0.3520 + 16 H(1) Bbb -0.0187 -9.984 -3.562 -3.330 -0.1728 0.9849 -0.0104 + Bcc 0.0588 31.395 11.203 10.472 0.3451 0.0705 0.9359 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l9999.exe) + + + TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS + BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. + + -- KONRAD LORENZ + Error termination request processed by link 9999. + Error termination via Lnk1e in /usr/local/g09/l9999.exe at Sun Aug 11 02:19:45 2024. + Job cpu time: 1 days 15 hours 9 minutes 56.4 seconds. + File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 4 Scr= 1 +channel 17: open failed: connect failed: open failed +channel 14: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +cat input.gjf +%chk=check.chk +%mem=32768mb +%NProcShared=16 + +#P opt=(calcfc) guess=INDO uwb97xd/def2svp IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,xqc,Fermi,Noincfock,NoVarAcc) int=grid=300590 + +rxn_1557_SC[C]1[CH][CH][CH][CH][CH]1 + +0 7 +S -3.14253253 0.19398865 -0.19065599 +C -1.83205167 -1.05954109 -0.13850994 +C -0.48704070 -0.40853004 -0.07594324 +C 0.07307724 0.00529552 1.21009842 +C 1.39406091 0.61158443 1.27145254 +C 2.16042313 0.81489440 0.05328128 +C 1.60818289 0.41206692 -1.22942420 +C 0.28904358 -0.19784716 -1.29744298 +H -2.65948100 0.86910792 -1.24360755 +H -1.92165913 -1.69198033 -1.02801183 +H -1.99618314 -1.70281591 0.73237729 +H -0.52118123 -0.06575720 2.11363703 +H 1.78008491 0.96840309 2.21824610 +H 3.12508962 1.30483696 0.09720293 +H 2.16961292 0.58960442 -2.13824458 +H -0.11393763 -0.48033978 -2.26252914 + + +cd .. +cd conformer2 +ls +debug_log.txt err.txt final_time initial_time input.gjf input.log output.out out.txt submit.sh +channel 16: open failed: connect failed: open failed +channel 17: open failed: connect failed: open failed +cat input.log + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/calvin.p/scratch/g09/491074.zeus-master/Gau-2890310.inp" -scrdir="/gtmp/calvin.p/scratch/g09/491074.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 2890311. + + 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: EM64L-G09RevD.01 24-Apr-2013 + 10-Aug-2024 + ****************************************** + %chk=check.chk + %mem=32768mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc) guess=INDO uwb97xd/def2svp IOp(2/9=2000) nosymm scf=(N + Damp=30,NoDIIS,xqc) + ---------------------------------------------------------------------- + 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=2000,12=2,15=1,17=6,18=5,40=1/2; + 3/5=43,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3; + 4/5=4,11=3/1; + 5/5=2,8=3,13=1,18=-1,22=1,38=5,93=30/2,8; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; + 10/6=1,13=1,31=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,30=1/1,2,3,16; + 1/10=4,14=-1,18=20,19=15,26=3/3(2); + 2/9=2000,15=1/2; + 99//99; + 2/9=2000,15=1/2; + 3/5=43,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,116=2/1,2,3; + 4/5=5,11=3,16=3,69=1/1; + 5/5=2,8=3,13=1,18=-1,22=1,38=5,93=30/2,8; + 7/30=1/1,2,3,16; + 1/14=-1,18=20,19=15,26=3/3(-5); + 2/9=2000,15=1/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l101.exe) + ------------------------------------ + rxn_1557_SC[C]1[CH][CH][CH][CH][CH]1 + ------------------------------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 7 + S -3.09771 0.22702 -0.32636 + C -1.82766 -1.05066 -0.11753 + C -2.1396 -1.91336 1.06268 + C -2.94728 -3.12173 0.90074 + C -3.19313 -3.99489 2.03853 + C -2.65688 -3.65647 3.34684 + C -1.87525 -2.44304 3.52124 + C -1.6261 -1.56595 2.38718 + H -2.55376 0.79953 -1.40907 + H -0.85548 -0.56065 0.00167 + H -1.77694 -1.6461 -1.03532 + H -3.45714 -3.31578 -0.03547 + H -3.86639 -4.83675 1.93453 + H -2.92599 -4.25257 4.20993 + H -1.5729 -2.13614 4.51483 + H -1.15487 -0.60473 2.55479 + + NAtoms= 16 NQM= 16 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= 32 12 12 12 12 12 12 12 1 1 + AtmWgt= 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 + IAtWgt= 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 4.8 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.8136 calculate D2E/DX2 analytically ! + ! R2 R(1,9) 1.3401 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.4948 calculate D2E/DX2 analytically ! + ! R4 R(2,10) 1.0952 calculate D2E/DX2 analytically ! + ! R5 R(2,11) 1.0952 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4624 calculate D2E/DX2 analytically ! + ! R7 R(3,8) 1.4624 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.4551 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.0836 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.4539 calculate D2E/DX2 analytically ! + ! R11 R(5,13) 1.083 calculate D2E/DX2 analytically ! + ! R12 R(6,7) 1.4539 calculate D2E/DX2 analytically ! + ! R13 R(6,14) 1.0829 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.4551 calculate D2E/DX2 analytically ! + ! R15 R(7,15) 1.083 calculate D2E/DX2 analytically ! + ! R16 R(8,16) 1.0836 calculate D2E/DX2 analytically ! + ! A1 A(2,1,9) 96.301 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 110.5709 calculate D2E/DX2 analytically ! + ! A3 A(1,2,10) 108.5996 calculate D2E/DX2 analytically ! + ! A4 A(1,2,11) 108.6 calculate D2E/DX2 analytically ! + ! A5 A(3,2,10) 110.9491 calculate D2E/DX2 analytically ! + ! A6 A(3,2,11) 110.9486 calculate D2E/DX2 analytically ! + ! A7 A(10,2,11) 107.059 calculate D2E/DX2 analytically ! + ! A8 A(2,3,4) 120.3109 calculate D2E/DX2 analytically ! + ! A9 A(2,3,8) 120.3112 calculate D2E/DX2 analytically ! + ! A10 A(4,3,8) 119.3735 calculate D2E/DX2 analytically ! + ! A11 A(3,4,5) 120.1678 calculate D2E/DX2 analytically ! + ! A12 A(3,4,12) 120.2338 calculate D2E/DX2 analytically ! + ! A13 A(5,4,12) 119.2494 calculate D2E/DX2 analytically ! + ! A14 A(4,5,6) 120.1081 calculate D2E/DX2 analytically ! + ! A15 A(4,5,13) 119.7621 calculate D2E/DX2 analytically ! + ! A16 A(6,5,13) 119.78 calculate D2E/DX2 analytically ! + ! A17 A(5,6,7) 120.0337 calculate D2E/DX2 analytically ! + ! A18 A(5,6,14) 119.8297 calculate D2E/DX2 analytically ! + ! A19 A(7,6,14) 119.8296 calculate D2E/DX2 analytically ! + ! A20 A(6,7,8) 120.1081 calculate D2E/DX2 analytically ! + ! A21 A(6,7,15) 119.7799 calculate D2E/DX2 analytically ! + ! A22 A(8,7,15) 119.7622 calculate D2E/DX2 analytically ! + ! A23 A(3,8,7) 120.1677 calculate D2E/DX2 analytically ! + ! A24 A(3,8,16) 120.2342 calculate D2E/DX2 analytically ! + ! A25 A(7,8,16) 119.2494 calculate D2E/DX2 analytically ! + ! D1 D(9,1,2,3) -179.9974 calculate D2E/DX2 analytically ! + ! D2 D(9,1,2,10) 58.0492 calculate D2E/DX2 analytically ! + ! D3 D(9,1,2,11) -58.0442 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,4) 90.3734 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,8) -90.3892 calculate D2E/DX2 analytically ! + ! D6 D(10,2,3,4) -149.0648 calculate D2E/DX2 analytically ! + ! D7 D(10,2,3,8) 30.1726 calculate D2E/DX2 analytically ! + ! D8 D(11,2,3,4) -30.1886 calculate D2E/DX2 analytically ! + ! D9 D(11,2,3,8) 149.0488 calculate D2E/DX2 analytically ! + ! D10 D(2,3,4,5) 176.9201 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,12) -9.9126 calculate D2E/DX2 analytically ! + ! D12 D(8,3,4,5) -2.3244 calculate D2E/DX2 analytically ! + ! D13 D(8,3,4,12) 170.8429 calculate D2E/DX2 analytically ! + ! D14 D(2,3,8,7) -176.919 calculate D2E/DX2 analytically ! + ! D15 D(2,3,8,16) 9.9116 calculate D2E/DX2 analytically ! + ! D16 D(4,3,8,7) 2.3255 calculate D2E/DX2 analytically ! + ! D17 D(4,3,8,16) -170.8439 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,6) 1.1235 calculate D2E/DX2 analytically ! + ! D19 D(3,4,5,13) 174.3182 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,6) -172.1108 calculate D2E/DX2 analytically ! + ! D21 D(12,4,5,13) 1.0839 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,7) 0.0978 calculate D2E/DX2 analytically ! + ! D23 D(4,5,6,14) 173.7245 calculate D2E/DX2 analytically ! + ! D24 D(13,5,6,7) -173.0956 calculate D2E/DX2 analytically ! + ! D25 D(13,5,6,14) 0.5311 calculate D2E/DX2 analytically ! + ! D26 D(5,6,7,8) -0.0967 calculate D2E/DX2 analytically ! + ! D27 D(5,6,7,15) 173.0982 calculate D2E/DX2 analytically ! + ! D28 D(14,6,7,8) -173.7234 calculate D2E/DX2 analytically ! + ! D29 D(14,6,7,15) -0.5285 calculate D2E/DX2 analytically ! + ! D30 D(6,7,8,3) -1.1257 calculate D2E/DX2 analytically ! + ! D31 D(6,7,8,16) 172.1107 calculate D2E/DX2 analytically ! + ! D32 D(15,7,8,3) -174.3219 calculate D2E/DX2 analytically ! + ! D33 D(15,7,8,16) -1.0854 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 84 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -3.097707 0.227023 -0.326361 + 2 6 0 -1.827656 -1.050664 -0.117526 + 3 6 0 -2.139602 -1.913365 1.062678 + 4 6 0 -2.947277 -3.121725 0.900738 + 5 6 0 -3.193127 -3.994893 2.038535 + 6 6 0 -2.656878 -3.656473 3.346845 + 7 6 0 -1.875251 -2.443044 3.521240 + 8 6 0 -1.626100 -1.565953 2.387185 + 9 1 0 -2.553758 0.799527 -1.409069 + 10 1 0 -0.855480 -0.560646 0.001672 + 11 1 0 -1.776939 -1.646101 -1.035315 + 12 1 0 -3.457144 -3.315784 -0.035467 + 13 1 0 -3.866390 -4.836747 1.934528 + 14 1 0 -2.925991 -4.252567 4.209932 + 15 1 0 -1.572900 -2.136139 4.514826 + 16 1 0 -1.154867 -0.604729 2.554792 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.813594 0.000000 + 3 C 2.725556 1.494807 0.000000 + 4 C 3.569666 2.565094 1.462429 0.000000 + 5 C 4.840084 3.896357 2.528828 1.455145 0.000000 + 6 C 5.363610 4.413584 2.919489 2.520659 1.453879 + 7 C 4.840216 3.896359 2.528827 2.911508 2.518621 + 8 C 3.569835 2.565097 1.462428 2.524967 2.911509 + 9 H 1.340112 2.370340 3.693351 4.567963 5.939801 + 10 H 2.399085 1.095195 2.145822 3.426815 4.626820 + 11 H 2.399091 1.095196 2.145817 2.701011 4.119584 + 12 H 3.572855 2.791547 2.215540 1.083560 2.198266 + 13 H 5.598594 4.764639 3.505436 2.203359 1.082967 + 14 H 6.377631 5.494126 3.999435 3.497145 2.202890 + 15 H 5.598810 4.764646 3.505439 3.990228 3.494585 + 16 H 3.573162 2.791557 2.215544 3.504839 3.989266 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.453880 0.000000 + 8 C 2.520661 1.455145 0.000000 + 9 H 6.518074 5.939915 4.568105 0.000000 + 10 H 4.900956 4.119553 2.700957 2.593146 0.000000 + 11 H 4.900940 4.626768 3.426759 2.593113 1.761431 + 12 H 3.492352 3.989263 3.504835 4.431555 3.789567 + 13 H 2.202408 3.494582 3.990225 6.683579 5.575532 + 14 H 1.082899 2.202891 3.497145 7.565408 5.968815 + 15 H 2.202409 1.082968 2.203362 6.683768 4.833780 + 16 H 3.492353 2.198267 1.083561 4.431820 2.570992 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.571114 0.000000 + 13 H 4.833839 2.522239 0.000000 + 14 H 5.968803 4.379851 2.530431 0.000000 + 15 H 5.575467 5.064297 4.383072 2.530432 0.000000 + 16 H 3.789498 4.399970 5.064293 4.379851 2.522242 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.9816211 0.9669950 0.8561000 + Leave Link 202 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 385.6752275082 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= 16 NActive= 16 NUniq= 16 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= -0.0074942444 Hartrees. + Nuclear repulsion after empirical dispersion term = 385.6677332637 Hartrees. + Leave Link 301 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2731 LenP2D= 8006. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 4.62D-04 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + 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= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Projected New-EHT guess. + Enter ItEHT: IZDO=4 IZDPar=0 Conv= 1.00D-06 N= 40 + It= 1 EEH= -60.8236394838 EQH= 0.000000000000E+00 EH= -60.8236394838 + JPrj=0 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0000 S= 3.0000 + Leave Link 401 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 1.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302285489. + IVT= 85985 IEndB= 85985 NGot= 4294967296 MDV= 3994927788 + LenX= 3994927788 LenY= 3994900728 + Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -665.951315699970 + Gap= -0.187 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=3.47D-02 MaxDP=2.74D+00 OVMax= 9.51D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -666.378570305519 Delta-E= -0.427254605549 Rises=F Damp=F + Gap= -0.313 Goal= None Shift= 0.000 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=7.72D-02 MaxDP=3.43D+00 DE=-4.27D-01 OVMax= 9.93D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -632.379969857807 Delta-E= 33.998600447712 Rises=F Damp=F + Gap= 1.363 Goal= None Shift= 0.000 + Gap= -0.066 Goal= None Shift= 0.000 + RMSDP=1.52D-01 MaxDP=9.38D+00 DE= 3.40D+01 OVMax= 9.98D-01 + + Cycle 4 Pass 0 IDiag 1: + E= -489.238198712169 Delta-E= 143.141771145638 Rises=F Damp=F + Gap= -1.552 Goal= None Shift= 0.000 + Gap= -0.003 Goal= None Shift= 0.000 + RMSDP=1.64D-01 MaxDP=9.57D+00 DE= 1.43D+02 OVMax= 9.65D-01 + + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + Cycle 5 Pass 1 IDiag 1: + E= -489.230721473400 Delta-E= 0.007477238769 Rises=F Damp=F + Gap= -1.552 Goal= None Shift= 0.000 + Gap= -0.003 Goal= None Shift= 0.000 + RMSDP=1.64D-01 MaxDP=9.57D+00 DE= 7.48D-03 OVMax= 9.65D-01 + + Cycle 6 Pass 1 IDiag 1: + E= -301.862897180012 Delta-E= 187.367824293388 Rises=F Damp=F + Gap= 2.883 Goal= None Shift= 0.000 + Gap= -2.719 Goal= None Shift= 0.000 + RMSDP=1.79D-01 MaxDP=9.23D+00 DE= 1.87D+02 OVMax= 9.95D-01 + + Cycle 7 Pass 1 IDiag 1: + E= -292.817631630017 Delta-E= 9.045265549995 Rises=F Damp=F + Gap= -2.078 Goal= None Shift= 0.000 + Gap= -0.195 Goal= None Shift= 0.000 + RMSDP=1.88D-01 MaxDP=9.37D+00 DE= 9.05D+00 OVMax= 9.97D-01 + + Cycle 8 Pass 1 IDiag 1: + E= -215.300577486969 Delta-E= 77.517054143048 Rises=F Damp=F + Gap= -0.700 Goal= None Shift= 0.000 + Gap= -0.883 Goal= None Shift= 0.000 + RMSDP=1.88D-01 MaxDP=1.03D+01 DE= 7.75D+01 OVMax= 9.93D-01 + + Cycle 9 Pass 1 IDiag 1: + E= -297.102500799614 Delta-E= -81.801923312645 Rises=F Damp=F + Gap= -0.891 Goal= None Shift= 0.000 + Gap= -0.552 Goal= None Shift= 0.000 + 3-Point extrapolation. + RMSDP=1.90D-01 MaxDP=1.03D+01 DE=-8.18D+01 OVMax= 9.95D-01 + + Cycle 10 Pass 1 IDiag 1: + Spurious integrated density or basis function: + NE= 66 NElCor= 0 El error=8.92D+00 rel=1.35D-01 Tolerance=1.00D-03 + Shell 19 absolute error=1.35D-04 Tolerance=1.20D-02 + Shell 13 signed error=1.98D-05 Tolerance=1.00D-01 + Inaccurate quadrature in CalDSu. + Error termination via Lnk1e in /usr/local/g09/l502.exe at Sat Aug 10 08:46:11 2024. + Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. + File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 diff --git a/arc/testing/trsh/gaussian/maxsteps.out b/arc/testing/trsh/gaussian/maxsteps.out new file mode 100644 index 0000000000..e488c9a91f --- /dev/null +++ b/arc/testing/trsh/gaussian/maxsteps.out @@ -0,0 +1,11655 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/calvin.p/scratch/g09/477574.zeus-master/Gau-997836.inp" -scrdir="/gtmp/calvin.p/scratch/g09/477574.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 997837. + + 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: EM64L-G09RevD.01 24-Apr-2013 + 5-Aug-2024 + ****************************************** + %chk=check.chk + %mem=32768mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxstep=5,tight) guess=read wb97xd/def2tzvp integral=(g + rid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=-2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,32=2,38=6,87=14/2; + 8/6=4,10=90,11=11,87=14/1; + 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; + 10/6=1,13=1,87=14/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,87=14/1,2,3,16; + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=14/2; + 7/87=14/1,2,3,16; + 1/7=10,8=5,14=-1,18=20,19=15,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Mon Aug 5 14:29:40 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l101.exe) + ---------------------------- + rxn_3137_p1_[N-]=c1o[nHp]no1 + ---------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 2.22627 -0.51614 0.85602 + C 1.17557 -0.65118 0.40733 + O 0.04218 -1.05829 -0.07612 + N -0.92553 -0.11053 -0.4916 + N -0.88137 1.19395 -0.47545 + O 0.10426 1.7276 -0.0554 + H -1.74138 -0.58541 -0.83922 + + NAtoms= 7 NQM= 7 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 + IAtWgt= 14 12 16 14 14 16 1 + AtmWgt= 14.0030740 12.0000000 15.9949146 14.0030740 14.0030740 15.9949146 1.0078250 + NucSpn= 2 0 0 2 2 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 0.0000000 0.0000000 0.4037610 0.4037610 0.0000000 2.7928460 + AtZNuc= 7.0000000 6.0000000 8.0000000 7.0000000 7.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 6.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1504 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.2977 calculate D2E/DX2 analytically ! + ! R3 R(3,4) 1.4168 calculate D2E/DX2 analytically ! + ! R4 R(4,5) 1.3053 calculate D2E/DX2 analytically ! + ! R5 R(4,7) 1.006 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.197 calculate D2E/DX2 analytically ! + ! A1 A(2,3,4) 119.7308 calculate D2E/DX2 analytically ! + ! A2 A(3,4,5) 129.9247 calculate D2E/DX2 analytically ! + ! A3 A(3,4,7) 109.8455 calculate D2E/DX2 analytically ! + ! A4 A(5,4,7) 120.2298 calculate D2E/DX2 analytically ! + ! A5 A(4,5,6) 118.5387 calculate D2E/DX2 analytically ! + ! A6 L(1,2,3,6,-1) 191.5424 calculate D2E/DX2 analytically ! + ! A7 L(1,2,3,6,-2) 180.0 calculate D2E/DX2 analytically ! + ! D1 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! + ! D2 D(2,3,4,7) -180.0 calculate D2E/DX2 analytically ! + ! D3 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! + ! D4 D(7,4,5,6) 180.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 27 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226267 -0.516144 0.856015 + 2 6 0 1.175573 -0.651182 0.407334 + 3 8 0 0.042176 -1.058293 -0.076118 + 4 7 0 -0.925528 -0.110525 -0.491595 + 5 7 0 -0.881371 1.193948 -0.475447 + 6 8 0 0.104261 1.727603 -0.055399 + 7 1 0 -1.741377 -0.585406 -0.839217 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150438 0.000000 + 3 O 2.435785 1.297711 0.000000 + 4 N 3.451723 2.348406 1.416805 0.000000 + 5 N 3.788749 2.900832 2.466778 1.305320 0.000000 + 6 O 3.219936 2.649613 2.786665 2.151615 1.196954 + 7 H 4.315183 3.172824 1.996748 1.005964 2.009487 + 6 7 + 6 O 0.000000 + 7 H 3.061170 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.999548 -2.045291 0.000000 + 2 6 0 -0.932456 -0.896811 0.000000 + 3 8 0 -1.117525 0.387636 0.000000 + 4 7 0 0.000000 1.258539 0.000000 + 5 7 0 1.276102 0.983906 0.000000 + 6 8 0 1.613916 -0.164389 0.000000 + 7 1 0 -0.312267 2.214809 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6662905 3.2662265 2.2904004 + Leave Link 202 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6957709246 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014828032 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6942881214 Hartrees. + Leave Link 301 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 220 220 220 220 220 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.937888 0.044000 0.034118 -0.342442 Ang= 40.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") + Virtual (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + Leave Link 401 at Mon Aug 5 14:29:42 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -352.236747921028 + DIIS: error= 3.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -352.236747921028 IErMin= 1 ErrMin= 3.54D-02 + ErrMax= 3.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.35D-03 MaxDP=8.15D-02 OVMax= 2.56D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.107774659826 Delta-E= -0.871026738799 Rises=F Damp=F + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.107774659826 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: 0.994D-01 0.901D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.788D-01 0.921D+00 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=6.63D-02 DE=-8.71D-01 OVMax= 1.19D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.138816426650 Delta-E= -0.031041766824 Rises=F Damp=F + DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.138816426650 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.08D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.387D+00 0.613D+00 + Coeff: 0.000D+00 0.387D+00 0.613D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.18D-03 MaxDP=5.17D-02 DE=-3.10D-02 OVMax= 8.84D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.203985107025 Delta-E= -0.065168680375 Rises=F Damp=F + DIIS: error= 1.27D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.203985107025 IErMin= 4 ErrMin= 1.27D-02 + ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.08D-01 + IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 + Coeff-Com: -0.328D-01 0.484D-01 0.349D+00 0.635D+00 + Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 + Coeff: -0.287D-01 0.423D-01 0.327D+00 0.659D+00 + Gap= 0.361 Goal= None Shift= 0.000 + RMSDP=5.07D-04 MaxDP=1.54D-02 DE=-6.52D-02 OVMax= 3.82D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.223537092880 Delta-E= -0.019551985854 Rises=F Damp=F + DIIS: error= 5.57D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223537092880 IErMin= 5 ErrMin= 5.57D-03 + ErrMax= 5.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 + Coeff-Com: -0.743D-03-0.921D-01 0.732D-01 0.402D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.701D-03-0.869D-01 0.691D-01 0.379D+00 0.639D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=5.78D-03 DE=-1.96D-02 OVMax= 1.47D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225666301793 Delta-E= -0.002129208913 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225666301793 IErMin= 6 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: 0.264D-02-0.367D-01-0.162D-01 0.574D-01 0.277D+00 0.716D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-02-0.362D-01-0.160D-01 0.567D-01 0.274D+00 0.719D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.55D-05 MaxDP=1.52D-03 DE=-2.13D-03 OVMax= 5.90D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225874812536 Delta-E= -0.000208510743 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225874812536 IErMin= 7 ErrMin= 3.15D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.82D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 + Coeff-Com: 0.150D-02-0.561D-02-0.158D-01-0.240D-01 0.390D-01 0.297D+00 + Coeff-Com: 0.708D+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: 0.149D-02-0.559D-02-0.158D-01-0.239D-01 0.389D-01 0.296D+00 + Coeff: 0.709D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=5.92D-04 DE=-2.09D-04 OVMax= 3.36D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225906696918 Delta-E= -0.000031884382 Rises=F Damp=F + DIIS: error= 1.47D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225906696918 IErMin= 8 ErrMin= 1.47D-04 + ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 2.07D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 + Coeff-Com: -0.267D-04 0.627D-02-0.307D-02-0.254D-01-0.535D-01-0.397D-01 + Coeff-Com: 0.366D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.267D-04 0.626D-02-0.307D-02-0.254D-01-0.535D-01-0.396D-01 + Coeff: 0.365D+00 0.750D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=4.25D-04 DE=-3.19D-05 OVMax= 2.63D-03 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225918297083 Delta-E= -0.000011600166 Rises=F Damp=F + DIIS: error= 7.46D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225918297083 IErMin= 9 ErrMin= 7.46D-05 + ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff-Com: 0.266D-01 0.358D+00 0.732D+00 + Coeff: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff: 0.266D-01 0.358D+00 0.732D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=2.31D-04 DE=-1.16D-05 OVMax= 1.51D-03 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225921249285 Delta-E= -0.000002952202 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -353.225921249285 IErMin=10 ErrMin= 3.89D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff-Com: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Coeff: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=1.41D-04 DE=-2.95D-06 OVMax= 9.22D-04 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225922121167 Delta-E= -0.000000871882 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -353.225922121167 IErMin=11 ErrMin= 1.68D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff-Com: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Coeff: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=9.43D-05 DE=-8.72D-07 OVMax= 5.78D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -353.225862217947 Delta-E= 0.000059903221 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -353.225922121167 IErMin=12 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 5.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff-Com: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Coeff: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=3.66D-05 DE= 5.99D-05 OVMax= 1.99D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -353.225920701583 Delta-E= -0.000058483637 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -353.225922121167 IErMin=13 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff-Com: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff-Com: 0.635D+00 + Coeff: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff: 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.92D-06 DE=-5.85D-05 OVMax= 1.13D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -353.225922860737 Delta-E= -0.000002159154 Rises=F Damp=F + DIIS: error= 5.42D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -353.225922860737 IErMin=14 ErrMin= 5.42D-07 + ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff-Com: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff-Com: -0.539D+00 0.155D+01 + Coeff: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff: -0.539D+00 0.155D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.28D-08 MaxDP=1.79D-06 DE=-2.16D-06 OVMax= 7.89D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -353.225922124934 Delta-E= 0.000000735803 Rises=F Damp=F + DIIS: error= 9.00D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -353.225922860737 IErMin=15 ErrMin= 9.00D-08 + ErrMax= 9.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.39D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff-Com: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff-Com: -0.566D-01 0.623D-01 0.101D+01 + Coeff: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff: -0.566D-01 0.623D-01 0.101D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.98D-08 MaxDP=4.31D-07 DE= 7.36D-07 OVMax= 1.78D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -353.225922336444 Delta-E= -0.000000211510 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -353.225922860737 IErMin=16 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff-Com: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff-Com: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Coeff: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.74D-09 MaxDP=1.45D-07 DE=-2.12D-07 OVMax= 6.28D-07 + + SCF Done: E(RwB97XD) = -353.225922336 A.U. after 16 cycles + NFock= 16 Conv=0.67D-08 -V/T= 2.0037 + KE= 3.519175042159D+02 PE=-1.260205403598D+03 EE= 3.393676889241D+02 + Leave Link 502 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 338.3 + (Enter /usr/local/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 192 + NBasis= 192 NAE= 22 NBE= 22 NFC= 0 NFV= 0 + NROrb= 192 NOA= 22 NOB= 22 NVA= 170 NVB= 170 + + **** Warning!!: The largest alpha MO coefficient is 0.12180518D+02 + + Leave Link 801 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 16.3 + (Enter /usr/local/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 7. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4294967136. + G2DrvN: will do 8 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + 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 + Petite list 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 Mon Aug 5 14:30:24 2024, MaxMem= 4294967296 cpu: 318.6 + (Enter /usr/local/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + 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= 4294967030 using IRadAn= 1. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=348853725. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 18 vectors produced by pass 0 Test12= 1.56D-14 4.17D-09 XBig12= 8.81D-02 1.13D-01. + AX will form 18 AO Fock derivatives at one time. + 18 vectors produced by pass 1 Test12= 1.56D-14 4.17D-09 XBig12= 3.30D-02 6.91D-02. + 18 vectors produced by pass 2 Test12= 1.56D-14 4.17D-09 XBig12= 2.14D-03 1.30D-02. + 18 vectors produced by pass 3 Test12= 1.56D-14 4.17D-09 XBig12= 4.79D-05 1.65D-03. + 18 vectors produced by pass 4 Test12= 1.56D-14 4.17D-09 XBig12= 9.55D-07 1.70D-04. + 18 vectors produced by pass 5 Test12= 1.56D-14 4.17D-09 XBig12= 1.11D-08 2.32D-05. + 18 vectors produced by pass 6 Test12= 1.56D-14 4.17D-09 XBig12= 7.81D-11 1.69D-06. + 16 vectors produced by pass 7 Test12= 1.56D-14 4.17D-09 XBig12= 4.87D-13 1.17D-07. + 3 vectors produced by pass 8 Test12= 1.56D-14 4.17D-09 XBig12= 2.67D-15 1.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 145 with 18 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 Mon Aug 5 14:30:51 2024, MaxMem= 4294967296 cpu: 430.6 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") + (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41840 -19.31496 -14.62270 -14.60942 -14.44596 + Alpha occ. eigenvalues -- -10.39487 -1.34412 -1.28595 -1.09827 -1.02043 + Alpha occ. eigenvalues -- -0.87956 -0.74493 -0.68508 -0.65030 -0.61164 + Alpha occ. eigenvalues -- -0.57781 -0.55591 -0.47224 -0.45214 -0.45097 + Alpha occ. eigenvalues -- -0.38439 -0.36017 + Alpha virt. eigenvalues -- -0.00295 0.03616 0.07804 0.10156 0.13543 + Alpha virt. eigenvalues -- 0.19329 0.25026 0.26703 0.28317 0.28517 + Alpha virt. eigenvalues -- 0.32608 0.37413 0.38163 0.38990 0.41104 + Alpha virt. eigenvalues -- 0.43728 0.45327 0.45613 0.48013 0.50818 + Alpha virt. eigenvalues -- 0.52048 0.52621 0.56015 0.57728 0.60036 + Alpha virt. eigenvalues -- 0.63873 0.64489 0.67160 0.70185 0.72775 + Alpha virt. eigenvalues -- 0.73038 0.79032 0.84180 0.86875 0.87525 + Alpha virt. eigenvalues -- 0.97338 0.99620 0.99714 1.06092 1.06823 + Alpha virt. eigenvalues -- 1.21014 1.25086 1.30887 1.30933 1.32032 + Alpha virt. eigenvalues -- 1.32253 1.42695 1.44781 1.45054 1.46864 + Alpha virt. eigenvalues -- 1.50159 1.57948 1.59003 1.63542 1.64971 + Alpha virt. eigenvalues -- 1.70396 1.73557 1.76005 1.84892 1.85269 + Alpha virt. eigenvalues -- 1.87491 1.93324 1.96996 1.98408 2.00130 + Alpha virt. eigenvalues -- 2.11446 2.11932 2.15372 2.16420 2.20376 + Alpha virt. eigenvalues -- 2.20537 2.29004 2.29969 2.35242 2.49172 + Alpha virt. eigenvalues -- 2.51629 2.55008 2.55679 2.61396 2.69198 + Alpha virt. eigenvalues -- 2.71001 2.72099 2.75243 2.76272 2.81077 + Alpha virt. eigenvalues -- 2.91955 2.94342 2.98181 2.98922 2.99821 + Alpha virt. eigenvalues -- 3.09011 3.11497 3.16079 3.20205 3.24403 + Alpha virt. eigenvalues -- 3.34139 3.45383 3.49373 3.50315 3.66521 + Alpha virt. eigenvalues -- 3.68459 3.73856 3.74148 3.81340 3.93045 + Alpha virt. eigenvalues -- 3.98789 4.05413 4.05924 4.12373 4.14803 + Alpha virt. eigenvalues -- 4.32871 4.36259 4.40454 4.47543 4.50901 + Alpha virt. eigenvalues -- 4.52196 4.55218 4.56083 4.65777 4.65963 + Alpha virt. eigenvalues -- 4.69422 4.70470 4.76148 4.77929 4.84287 + Alpha virt. eigenvalues -- 4.88485 4.94288 5.04522 5.16901 5.18677 + Alpha virt. eigenvalues -- 5.20390 5.22841 5.28719 5.31052 5.31614 + Alpha virt. eigenvalues -- 5.37676 5.41411 5.46353 5.47733 5.55984 + Alpha virt. eigenvalues -- 5.62441 5.74797 5.77485 5.85530 5.91140 + Alpha virt. eigenvalues -- 6.02543 6.34125 6.34760 6.40764 6.42121 + Alpha virt. eigenvalues -- 6.46820 6.57460 6.58564 6.68052 6.83860 + Alpha virt. eigenvalues -- 6.85698 6.87309 6.96002 7.01549 7.17701 + Alpha virt. eigenvalues -- 7.22837 7.30314 7.46079 7.67807 23.29875 + Alpha virt. eigenvalues -- 31.86918 31.95663 32.21131 43.87469 44.34859 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.248212 0.846706 -0.028545 0.002347 0.000725 -0.013888 + 2 C 0.846706 4.776258 0.319669 -0.042093 -0.005915 0.025792 + 3 O -0.028545 0.319669 7.820771 0.062566 0.000513 0.008426 + 4 N 0.002347 -0.042093 0.062566 6.604525 0.148797 -0.128465 + 5 N 0.000725 -0.005915 0.000513 0.148797 6.396318 0.324718 + 6 O -0.013888 0.025792 0.008426 -0.128465 0.324718 8.081610 + 7 H -0.000148 0.001933 -0.026160 0.364209 -0.018707 0.005957 + 7 + 1 N -0.000148 + 2 C 0.001933 + 3 O -0.026160 + 4 N 0.364209 + 5 N -0.018707 + 6 O 0.005957 + 7 H 0.375434 + Mulliken charges: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N -0.011885 + 5 N 0.153550 + 6 O -0.304150 + 7 H 0.297482 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N 0.285598 + 5 N 0.153550 + 6 O -0.304150 + APT charges: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N -0.304457 + 5 N 0.040382 + 6 O -0.279057 + 7 H 0.728791 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N 0.424334 + 5 N 0.040382 + 6 O -0.279057 + Electronic spatial extent (au): = 478.9523 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.1651 Y= 5.3389 Z= 0.0000 Tot= 5.4645 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.5858 YY= -33.7581 ZZ= -31.9105 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5010 YY= 0.3267 ZZ= 2.1743 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.7816 YYY= 41.1264 ZZZ= 0.0000 XYY= 3.6204 + XXY= 4.1957 XXZ= 0.0000 XZZ= 1.6434 YZZ= 2.3951 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -275.9242 YYYY= -306.4966 ZZZZ= -27.2024 XXXY= -60.6278 + XXXZ= 0.0000 YYYX= -87.9442 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -104.6336 XXZZ= -47.4787 YYZZ= -56.3721 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.0166 + N-N= 2.156942881214D+02 E-N=-1.260205401943D+03 KE= 3.519175042159D+02 + Symmetry A' KE= 3.362837980446D+02 + Symmetry A" KE= 1.563370617133D+01 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 52.722 -2.703 67.058 0.000 0.000 27.665 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:30:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 15.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100547 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 767.8 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.58373213D-01 2.10047291D+00 4.43200353D-17 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000255609 -0.000022594 0.000109269 + 2 6 -0.000216310 0.000249370 -0.000092949 + 3 8 0.000063418 -0.000467104 0.000028072 + 4 7 -0.000086164 0.000395809 -0.000037643 + 5 7 -0.000148329 -0.000160890 -0.000063046 + 6 8 0.000153917 0.000013542 0.000065741 + 7 1 -0.000022142 -0.000008132 -0.000009445 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000467104 RMS 0.000177899 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.103601D+01 + 2 0.136616D+00 0.419150D-01 + 3 0.432224D+00 0.583384D-01 0.208384D+00 + 4 -0.101361D+01 -0.124669D+00 -0.413880D+00 0.142080D+01 + 5 -0.129017D+00 -0.523289D-01 -0.551124D-01 0.212354D+00 0.145894D+00 + 6 -0.413871D+00 -0.532544D-01 -0.221147D+00 0.573652D+00 0.905961D-01 + 7 -0.327696D-01 -0.167343D-01 -0.212343D-01 -0.343616D+00 -0.102848D+00 + 8 -0.440785D-02 0.190275D-01 -0.188769D-02 -0.916352D-01 -0.120913D+00 + 9 -0.212600D-01 -0.715478D-02 0.793672D-02 -0.136896D+00 -0.437422D-01 + 10 0.123126D-01 0.177797D-02 0.428235D-02 -0.657714D-01 0.127294D-01 + 11 -0.420428D-02 -0.213764D-02 -0.178727D-02 -0.152874D-01 0.236028D-01 + 12 0.429483D-02 0.768946D-03 0.411563D-02 -0.239031D-01 0.536972D-02 + 13 -0.843977D-02 -0.463879D-02 -0.287702D-02 0.243515D-01 0.172968D-01 + 14 -0.215745D-02 -0.392418D-02 -0.917208D-03 0.121708D-01 0.726215D-02 + 15 -0.288219D-02 -0.197748D-02 -0.291156D-02 0.854955D-02 0.738474D-02 + 16 0.548323D-02 0.790520D-02 0.132753D-02 -0.195963D-01 -0.128312D-01 + 17 0.264188D-02 -0.342886D-02 0.114090D-02 0.355222D-02 0.209920D-02 + 18 0.133851D-02 0.338992D-02 0.290274D-02 -0.737286D-02 -0.549206D-02 + 19 0.101837D-02 -0.257643D-03 0.156773D-03 -0.255924D-02 0.231470D-02 + 20 0.528402D-03 0.877086D-03 0.225318D-03 0.351361D-02 -0.561571D-02 + 21 0.155135D-03 -0.110559D-03 0.719259D-03 -0.149483D-03 0.996140D-03 + 6 7 8 9 10 + 6 0.322196D+00 + 7 -0.136873D+00 0.505665D+00 + 8 -0.389512D-01 0.460005D-01 0.245795D+00 + 9 -0.811984D-01 0.214711D+00 0.191496D-01 0.946636D-01 + 10 -0.239615D-01 -0.113261D+00 0.132364D-01 -0.515207D-01 0.642879D+00 + 11 -0.660187D-02 0.296989D-01 -0.136271D+00 0.129896D-01 0.234185D+00 + 12 -0.199820D-01 -0.515550D-01 0.595523D-02 -0.147947D-01 0.279548D+00 + 13 0.853886D-02 -0.372617D-01 0.682564D-01 -0.225890D-01 -0.124842D+00 + 14 0.519439D-02 0.191204D-01 -0.388279D-01 0.828298D-02 0.551076D-02 + 15 0.792165D-02 -0.224865D-01 0.292788D-01 0.560005D-02 -0.457432D-01 + 16 -0.733870D-02 0.343386D-01 -0.229095D-01 0.205868D-01 -0.269470D-01 + 17 0.150857D-02 -0.868738D-02 0.231625D-01 -0.378906D-02 -0.997287D-01 + 18 -0.549812D-02 0.205572D-01 -0.986617D-02 -0.492373D-02 -0.186979D-01 + 19 -0.146982D-03 -0.130954D-01 -0.854082D-02 -0.303193D-02 -0.324370D+00 + 20 0.150844D-02 0.334494D-01 0.802729D-02 0.142638D-01 -0.167711D+00 + 21 -0.229251D-02 -0.311950D-02 -0.367866D-02 -0.728347D-02 -0.143907D+00 + 11 12 13 14 15 + 11 0.607201D+00 + 12 0.987752D-01 0.106762D+00 + 13 0.212811D-02 -0.457361D-01 0.665194D+00 + 14 -0.214079D+00 0.276405D-02 0.135792D+00 0.411402D+00 + 15 0.131864D-02 -0.373664D-01 0.260024D+00 0.572827D-01 0.166993D+00 + 16 -0.875833D-01 -0.187233D-01 -0.523556D+00 -0.173578D+00 -0.207931D+00 + 17 -0.123717D+00 -0.423201D-01 -0.186138D+00 -0.153257D+00 -0.792925D-01 + 18 -0.371303D-01 0.938580D-02 -0.207904D+00 -0.739258D-01 -0.124778D+00 + 19 -0.158937D+00 -0.143925D+00 0.455368D-02 0.314210D-02 0.104687D-01 + 20 -0.154600D+00 -0.713131D-01 -0.326963D-01 -0.857690D-02 -0.139949D-01 + 21 -0.675640D-01 -0.481203D-01 0.105434D-01 0.131888D-02 -0.154588D-01 + 16 17 18 19 20 + 16 0.526116D+00 + 17 0.284813D+00 0.261663D+00 + 18 0.215159D+00 0.121199D+00 0.112881D+00 + 19 0.416103D-02 0.354741D-02 -0.307908D-02 0.330292D+00 + 20 0.418444D-02 -0.652201D-02 0.182528D-02 0.158732D+00 0.166410D+00 + 21 -0.308041D-02 0.155308D-02 0.100301D-01 0.139558D+00 0.674852D-01 + 21 + 21 0.624057D-01 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.123896D+01 + 2 0.321334D-01 0.525748D+00 + 3 -0.120270D-01 0.417903D-01 0.255504D+00 + 4 -0.426231D-03 0.175541D-01 0.292280D-01 0.370993D+00 + 5 -0.124237D-02 -0.605586D-03 -0.697940D-02 0.870162D-03 0.483562D+00 + 6 0.738723D-02 -0.130035D-01 0.283690D-01 0.158272D+00 -0.431233D-02 + 7 -0.747366D-02 0.928442D-01 0.708447D-01 0.237762D-01 -0.114008D-02 + 8 0.370327D-02 0.122670D-01 0.527283D-03 -0.148416D-01 -0.243680D-02 + 9 -0.174485D-02 -0.352976D-02 0.265440D-01 -0.966173D-02 -0.129200D-02 + 10 -0.195842D-02 -0.873727D-02 -0.270713D-01 0.245034D-01 0.372880D-02 + 11 -0.210247D-02 0.298091D-01 -0.740435D-01 0.105178D+00 0.401926D-02 + 12 -0.153865D-01 -0.115881D-01 0.181915D-01 0.155727D-01 0.638757D-04 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.794032D+00 + 7 -0.812506D-02 0.349585D+00 + 8 -0.985791D-02 0.697525D-01 0.161755D+00 + 9 0.397303D-02 -0.215602D-01 -0.854832D-01 0.110650D+00 + 10 0.588488D-02 -0.481923D-01 -0.762722D-01 -0.251668D-01 0.101439D+00 + 11 0.100372D+00 0.503229D-01 -0.386980D-01 0.218863D-02 0.365093D-01 + 12 -0.116660D-01 0.396883D-01 0.388262D-01 -0.213111D-01 -0.175151D-01 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 11 12 13 14 15 + 11 0.437327D+00 + 12 0.336003D-01 0.111742D+00 + 13 0.000000D+00 0.000000D+00 0.100419D+00 + 14 0.000000D+00 0.000000D+00 0.434318D-02 -0.929534D-02 + 15 0.000000D+00 0.000000D+00 0.285324D-02 -0.436643D-02 -0.572558D-02 + 16 0.000000D+00 0.000000D+00 -0.122737D-02 -0.141735D-02 -0.610132D-03 + 17 0.000000D+00 0.000000D+00 0.394667D-03 -0.678323D-02 0.869511D-03 + 16 17 + 16 0.235830D-01 + 17 0.227042D-01 0.143730D-01 + Leave Link 716 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000403254 RMS 0.000153836 + Search for a local minimum. + Step number 1 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15384D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23896 + R2 0.03213 0.52575 + R3 -0.01203 0.04179 0.25550 + R4 -0.00043 0.01755 0.02923 0.37099 + R5 -0.00124 -0.00061 -0.00698 0.00087 0.48356 + R6 0.00739 -0.01300 0.02837 0.15827 -0.00431 + A1 -0.00747 0.09284 0.07084 0.02378 -0.00114 + A2 0.00370 0.01227 0.00053 -0.01484 -0.00244 + A3 -0.00174 -0.00353 0.02654 -0.00966 -0.00129 + A4 -0.00196 -0.00874 -0.02707 0.02450 0.00373 + A5 -0.00210 0.02981 -0.07404 0.10518 0.00402 + A6 -0.01539 -0.01159 0.01819 0.01557 0.00006 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79403 + A1 -0.00813 0.34958 + A2 -0.00986 0.06975 0.16176 + A3 0.00397 -0.02156 -0.08548 0.11065 + A4 0.00588 -0.04819 -0.07627 -0.02517 0.10144 + A5 0.10037 0.05032 -0.03870 0.00219 0.03651 + A6 -0.01167 0.03969 0.03883 -0.02131 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43733 + A6 0.03360 0.11174 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08141 0.10068 + Eigenvalues --- 0.11514 0.15133 0.23626 0.30470 0.37651 + Eigenvalues --- 0.46313 0.48714 0.59814 0.88665 1.24089 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41785 -0.30926 0.15006 0.04499 + R3 A5 A6 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74393 0.51897 -0.40714 0.10677 0.00896 + A5 A4 A6 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -4.30D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 1.97D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.40D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -7.34D-06. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02651488 RMS(Int)= 0.00118585 + Iteration 2 RMS(Cart)= 0.00154453 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17401 0.00028 0.00000 0.00000 -0.00046 2.17355 + R2 2.45232 0.00012 0.00000 0.00000 -0.00076 2.45156 + R3 2.67737 0.00024 0.00000 0.00000 -0.00288 2.67449 + R4 2.46670 -0.00015 0.00000 0.00000 -0.00022 2.46647 + R5 1.90100 0.00003 0.00000 0.00000 -0.00090 1.90009 + R6 2.26191 0.00015 0.00000 0.00000 -0.00106 2.26085 + A1 2.08970 -0.00040 0.00000 0.00000 0.00213 2.09182 + A2 2.26761 -0.00010 0.00000 0.00000 0.00023 2.26785 + A3 1.91717 0.00005 0.00000 0.00000 0.00052 1.91768 + A4 2.09841 0.00005 0.00000 0.00000 -0.00075 2.09765 + A5 2.06889 -0.00014 0.00000 0.00000 -0.00016 2.06873 + A6 3.34304 0.00011 0.00000 0.00000 0.00006 3.34311 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000403 0.000015 NO + RMS Force 0.000154 0.000010 NO + Maximum Displacement 0.003592 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-4.399825D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226489 -0.518045 0.856114 + 2 6 0 1.175834 -0.651349 0.407446 + 3 8 0 0.042257 -1.056573 -0.076087 + 4 7 0 -0.925014 -0.110561 -0.491375 + 5 7 0 -0.881980 1.193838 -0.475707 + 6 8 0 0.102813 1.728065 -0.056019 + 7 1 0 -1.740397 -0.585376 -0.838799 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150195 0.000000 + 3 O 2.435135 1.297308 0.000000 + 4 N 3.451629 2.348168 1.415279 0.000000 + 5 N 3.790366 2.901598 2.465412 1.305202 0.000000 + 6 O 3.222887 2.650997 2.785368 2.150932 1.196392 + 7 H 4.314331 3.172047 1.995397 1.005486 2.008560 + 6 7 + 6 O 0.000000 + 7 H 3.059767 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.64D+00 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260639 0.275948 0.000000 + 2 6 0 -1.153360 0.587210 0.000000 + 3 8 0 0.000000 1.181153 0.000000 + 4 7 0 1.188292 0.412402 0.000000 + 5 7 0 1.348210 -0.882966 0.000000 + 6 8 0 0.375023 -1.578854 0.000000 + 7 1 0 1.988932 1.020660 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6792441 3.2634694 2.2901978 + Leave Link 202 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7496978468 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014823347 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7482155121 Hartrees. + Leave Link 301 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814768 0.000000 0.000000 0.579787 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225916555861 + DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225916555861 IErMin= 1 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.28D-06 MaxDP=1.87D-04 OVMax= 5.14D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225921070522 Delta-E= -0.000004514661 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225921070522 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D-01 0.106D+01 + Coeff: -0.598D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.11D-05 DE=-4.51D-06 OVMax= 1.69D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225921287852 Delta-E= -0.000000217330 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225921287852 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-01 0.432D+00 0.618D+00 + Coeff: -0.504D-01 0.432D+00 0.618D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.47D-05 DE=-2.17D-07 OVMax= 9.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225921336229 Delta-E= -0.000000048377 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225921336229 IErMin= 4 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Coeff: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=1.40D-05 DE=-4.84D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225921356644 Delta-E= -0.000000020415 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225921356644 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Coeff: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.01D-05 DE=-2.04D-08 OVMax= 1.64D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225921358757 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225921358757 IErMin= 6 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Coeff: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.11D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225921359025 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225921359025 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.86D-06 DE=-2.68D-10 OVMax= 4.75D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225921359068 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225921359068 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff-Com: 0.347D+00 0.757D+00 + Coeff: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff: 0.347D+00 0.757D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.60D-07 DE=-4.29D-11 OVMax= 1.30D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225921359079 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 4.68D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225921359079 IErMin= 9 ErrMin= 4.68D-08 + ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 4.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff-Com: 0.439D-01 0.256D+00 0.745D+00 + Coeff: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff: 0.439D-01 0.256D+00 0.745D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.05D-09 MaxDP=1.75D-07 DE=-1.08D-11 OVMax= 5.49D-07 + + SCF Done: E(RwB97XD) = -353.225921359 A.U. after 9 cycles + NFock= 9 Conv=0.70D-08 -V/T= 2.0037 + KE= 3.519248557153D+02 PE=-1.260314882293D+03 EE= 3.394158897064D+02 + Leave Link 502 at Mon Aug 5 14:31:54 2024, MaxMem= 4294967296 cpu: 190.3 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 142.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83263392D+00 1.12146529D+00-4.64652388D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000763355 0.000073340 0.000326029 + 2 6 -0.000515602 0.000508188 -0.000221377 + 3 8 0.000171280 -0.001161899 0.000075611 + 4 7 -0.000211855 0.000685984 -0.000091956 + 5 7 -0.000852395 -0.000235985 -0.000363737 + 6 8 0.000986595 0.000373103 0.000420794 + 7 1 -0.000341378 -0.000242731 -0.000145365 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001161899 RMS 0.000515349 + Leave Link 716 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001132642 RMS 0.000510176 + Search for a local minimum. + Step number 2 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51018D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23410 + R2 0.02934 0.52414 + R3 -0.02617 0.03379 0.23292 + R4 -0.00688 0.01389 0.01773 0.36528 + R5 -0.00316 -0.00173 -0.01579 -0.00294 0.48337 + R6 0.00296 -0.01560 0.00765 0.14932 -0.00469 + A1 -0.02023 0.08575 0.06832 0.02040 -0.01218 + A2 -0.01206 0.00344 -0.00977 -0.02183 -0.01484 + A3 0.00760 0.00171 0.03367 -0.00512 0.00588 + A4 0.00446 -0.00515 -0.02390 0.02694 0.00896 + A5 -0.01774 0.02104 -0.08680 0.09725 -0.00784 + A6 -0.01137 -0.00932 0.02292 0.01818 0.00286 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79333 + A1 -0.03436 0.38055 + A2 -0.03925 0.09466 0.17880 + A3 0.02096 -0.03442 -0.09362 0.11437 + A4 0.01828 -0.06024 -0.08518 -0.02074 0.10592 + A5 0.07231 0.07027 -0.02669 -0.00313 0.02981 + A6 -0.00506 0.03725 0.03851 -0.02151 -0.01700 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44474 + A6 0.03424 0.11103 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07636 0.10068 + Eigenvalues --- 0.11444 0.14109 0.23746 0.30742 0.40733 + Eigenvalues --- 0.48175 0.48660 0.60749 0.87135 1.23724 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30919 0.14999 0.04499 + A6 A5 A2 A4 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74407 0.51884 -0.40701 0.10691 0.00896 + R3 A1 R6 R5 R2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 5.58D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 3.53D-10 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.97D-10. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -4.35D-05. + Quartic linear search produced a step of -0.39711. + Iteration 1 RMS(Cart)= 0.02645733 RMS(Int)= 0.00118510 + Iteration 2 RMS(Cart)= 0.00154210 RMS(Int)= 0.00065572 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065572 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065572 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.70D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17355 0.00083 0.00018 0.00000 -0.00027 2.17328 + R2 2.45156 0.00043 0.00030 0.00000 -0.00046 2.45110 + R3 2.67449 0.00073 0.00114 0.00000 -0.00173 2.67276 + R4 2.46647 0.00015 0.00009 0.00000 -0.00013 2.46634 + R5 1.90009 0.00044 0.00036 0.00000 -0.00055 1.89955 + R6 2.26085 0.00113 0.00042 0.00000 -0.00064 2.26022 + A1 2.09182 -0.00104 -0.00084 0.00000 0.00128 2.09311 + A2 2.26785 -0.00046 -0.00009 0.00000 0.00014 2.26799 + A3 1.91768 0.00020 -0.00021 0.00000 0.00032 1.91800 + A4 2.09765 0.00026 0.00030 0.00000 -0.00045 2.09720 + A5 2.06873 -0.00034 0.00007 0.00000 -0.00010 2.06863 + A6 3.34311 0.00007 -0.00003 0.00000 0.00004 3.34315 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001133 0.000015 NO + RMS Force 0.000510 0.000010 NO + Maximum Displacement 0.002161 0.000060 NO + RMS Displacement 0.000929 0.000040 NO + Predicted change in Energy=-4.972649D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226623 -0.519188 0.856173 + 2 6 0 1.175991 -0.651448 0.407513 + 3 8 0 0.042306 -1.055537 -0.076068 + 4 7 0 -0.924706 -0.110582 -0.491243 + 5 7 0 -0.882347 1.193771 -0.475864 + 6 8 0 0.101941 1.728342 -0.056392 + 7 1 0 -1.739807 -0.585356 -0.838547 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150050 0.000000 + 3 O 2.434746 1.297066 0.000000 + 4 N 3.451574 2.348026 1.414362 0.000000 + 5 N 3.791338 2.902058 2.464590 1.305131 0.000000 + 6 O 3.224661 2.651828 2.784587 2.150522 1.196055 + 7 H 4.313818 3.171579 1.994585 1.005197 2.008001 + 6 7 + 6 O 0.000000 + 7 H 3.058922 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 4.67D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261077 0.277073 0.000000 + 2 6 0 -1.153658 0.587297 0.000000 + 3 8 0 0.000000 1.180133 0.000000 + 4 7 0 1.187844 0.412379 0.000000 + 5 7 0 1.348476 -0.882830 0.000000 + 6 8 0 0.375882 -1.578968 0.000000 + 7 1 0 1.988191 1.020544 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6870566 3.2618121 2.2900753 + Leave Link 202 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7821508768 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014820510 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7806688257 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814764 0.000000 0.000000 0.579792 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.03D-01 + Max alpha theta= 0.057 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:05 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225911569180 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225911569180 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 16.685 Goal= None Shift= 0.000 + RMSDP=9.26D-06 MaxDP=1.87D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225916076627 Delta-E= -0.000004507447 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225916076627 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.592D-01 0.106D+01 + Coeff: -0.592D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.18D-05 DE=-4.51D-06 OVMax= 1.68D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225916293871 Delta-E= -0.000000217245 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225916293871 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.430D+00 0.620D+00 + Coeff: -0.502D-01 0.430D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.45D-05 DE=-2.17D-07 OVMax= 9.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225916341933 Delta-E= -0.000000048062 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225916341933 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Coeff: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.42D-05 DE=-4.81D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225916362239 Delta-E= -0.000000020306 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225916362239 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Coeff: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.65D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225916364348 Delta-E= -0.000000002109 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225916364348 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Coeff: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.79D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.14D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225916364627 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225916364627 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.90D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225916364665 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225916364665 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff-Com: 0.342D+00 0.762D+00 + Coeff: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff: 0.342D+00 0.762D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=9.57D-07 DE=-3.84D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225916364669 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225916364669 IErMin= 9 ErrMin= 3.86D-08 + ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff-Com: 0.346D-01 0.238D+00 0.769D+00 + Coeff: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff: 0.346D-01 0.238D+00 0.769D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.16D-09 MaxDP=1.78D-07 DE=-4.09D-12 OVMax= 5.64D-07 + + SCF Done: E(RwB97XD) = -353.225916365 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519293078968D+02 PE=-1.260380814066D+03 EE= 3.394449209788D+02 + Leave Link 502 at Mon Aug 5 14:32:17 2024, MaxMem= 4294967296 cpu: 190.1 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 150.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83165782D+00 1.12146673D+00-1.34649838D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001079122 0.000131764 0.000460835 + 2 6 -0.000691753 0.000617660 -0.000296874 + 3 8 0.000246473 -0.001608094 0.000108672 + 4 7 -0.000306138 0.000908834 -0.000132708 + 5 7 -0.001276258 -0.000286675 -0.000544748 + 6 8 0.001485265 0.000622113 0.000633357 + 7 1 -0.000536712 -0.000385602 -0.000228533 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001608094 RMS 0.000737730 + Leave Link 716 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001728852 RMS 0.000731180 + Search for a local minimum. + Step number 3 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .73118D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23582 + R2 0.03036 0.52475 + R3 -0.02092 0.03679 0.24106 + R4 -0.00489 0.01505 0.02154 0.36694 + R5 -0.00246 -0.00129 -0.01240 -0.00177 0.48345 + R6 0.00450 -0.01463 0.01552 0.15203 -0.00457 + A1 -0.01598 0.08807 0.06812 0.02152 -0.00837 + A2 -0.00686 0.00633 -0.00722 -0.01964 -0.01062 + A3 0.00451 -0.00001 0.03175 -0.00654 0.00344 + A4 0.00235 -0.00632 -0.02453 0.02618 0.00718 + A5 -0.01258 0.02392 -0.08326 0.09971 -0.00381 + A6 -0.01283 -0.01015 0.02131 0.01730 0.00182 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79342 + A1 -0.02523 0.36900 + A2 -0.02922 0.08523 0.17200 + A3 0.01517 -0.02950 -0.09028 0.11277 + A4 0.01405 -0.05573 -0.08172 -0.02249 0.10422 + A5 0.08184 0.06261 -0.03172 -0.00077 0.03249 + A6 -0.00752 0.03841 0.03891 -0.02159 -0.01731 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44132 + A6 0.03427 0.11125 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04531874 RMS(Int)= 0.00046437 + Iteration 2 RMS(Cart)= 0.00144685 RMS(Int)= 0.00000059 + Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17328 0.00118 0.00000 0.03405 0.03405 2.20733 + R2 2.45110 0.00062 0.00000 0.01803 0.01803 2.46913 + R3 2.67276 0.00109 0.00000 0.03154 0.03154 2.70430 + R4 2.46634 0.00035 0.00000 0.01004 0.01004 2.47638 + R5 1.89955 0.00069 0.00000 0.02009 0.02009 1.91964 + R6 2.26022 0.00173 0.00000 0.05000 0.05000 2.31022 + A1 2.09311 -0.00136 0.00000 -0.03936 -0.03936 2.05375 + A2 2.26799 -0.00059 0.00000 -0.01716 -0.01716 2.25083 + A3 1.91800 0.00024 0.00000 0.00704 0.00704 1.92504 + A4 2.09720 0.00035 0.00000 0.01012 0.01012 2.10732 + A5 2.06863 -0.00038 0.00000 -0.01104 -0.01104 2.05759 + A6 3.34315 0.00003 0.00000 0.00088 0.00088 3.34403 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001729 0.000015 NO + RMS Force 0.000731 0.000010 NO + Maximum Displacement 0.103299 0.000060 NO + RMS Displacement 0.046445 0.000040 NO + Predicted change in Energy=-2.300752D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.225053 -0.464525 0.855388 + 2 6 0 1.162343 -0.635270 0.401648 + 3 8 0 0.032983 -1.082248 -0.079996 + 4 7 0 -0.939232 -0.118681 -0.497434 + 5 7 0 -0.867590 1.189506 -0.469549 + 6 8 0 0.155514 1.697052 -0.033435 + 7 1 0 -1.769070 -0.585833 -0.851050 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.168069 0.000000 + 3 O 2.462052 1.306609 0.000000 + 4 N 3.458675 2.343465 1.431054 0.000000 + 5 N 3.749096 2.865208 2.474601 1.310444 0.000000 + 6 O 3.121764 2.577348 2.782389 2.170403 1.222514 + 7 H 4.345074 3.188241 2.021965 1.015828 2.027323 + 6 7 + 6 O 0.000000 + 7 H 3.095817 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.38D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.246858 0.200824 0.000000 + 2 6 0 -1.136010 0.561937 0.000000 + 3 8 0 0.000000 1.207467 0.000000 + 4 7 0 1.203955 0.433898 0.000000 + 5 7 0 1.346423 -0.868778 0.000000 + 6 8 0 0.334498 -1.554743 0.000000 + 7 1 0 2.015426 1.044981 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.4001439 3.3683508 2.3147414 + Leave Link 202 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8250531390 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014704525 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8235826865 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.68D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 -0.004970 Ang= -0.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410099123616 + Leave Link 401 at Mon Aug 5 14:32:28 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220606447070 + DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220606447070 IErMin= 1 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=6.33D-03 OVMax= 1.19D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223616445263 Delta-E= -0.003009998193 Rises=F Damp=F + DIIS: error= 5.00D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223616445263 IErMin= 2 ErrMin= 5.00D-04 + ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 + Coeff-Com: -0.285D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.92D-05 MaxDP=2.26D-03 DE=-3.01D-03 OVMax= 3.75D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223776891880 Delta-E= -0.000160446618 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223776891880 IErMin= 3 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: -0.397D-01 0.250D+00 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.396D-01 0.249D+00 0.790D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=5.26D-04 DE=-1.60D-04 OVMax= 1.30D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223795872755 Delta-E= -0.000018980875 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223795872755 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 2.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: -0.114D-01 0.261D-01 0.297D+00 0.688D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.261D-01 0.297D+00 0.689D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=4.01D-04 DE=-1.90D-05 OVMax= 9.05D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223798242238 Delta-E= -0.000002369483 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223798242238 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 4.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Coeff: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE=-2.37D-06 OVMax= 3.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223783297463 Delta-E= 0.000014944775 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223783297463 IErMin= 1 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE= 1.49D-05 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223783629954 Delta-E= -0.000000332490 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-01 0.912D+00 + Coeff: 0.878D-01 0.912D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=4.91D-05 DE=-3.32D-07 OVMax= 9.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223783624452 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.580D+00 0.491D+00 + Coeff: -0.716D-01 0.580D+00 0.491D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.65D-07 MaxDP=2.72D-05 DE= 5.50D-09 OVMax= 5.68D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223783671660 Delta-E= -0.000000047207 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223783671660 IErMin= 4 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Coeff: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=4.94D-06 DE=-4.72D-08 OVMax= 1.23D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223783672698 Delta-E= -0.000000001038 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223783672698 IErMin= 5 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Coeff: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=2.77D-06 DE=-1.04D-09 OVMax= 7.33D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223783673146 Delta-E= -0.000000000448 Rises=F Damp=F + DIIS: error= 2.53D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223783673146 IErMin= 6 ErrMin= 2.53D-07 + ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Coeff: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.92D-08 MaxDP=8.07D-07 DE=-4.48D-10 OVMax= 3.07D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223783673175 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223783673175 IErMin= 7 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff-Com: 0.693D+00 + Coeff: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff: 0.693D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=4.43D-07 DE=-2.91D-11 OVMax= 1.25D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223783673183 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 7.63D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223783673183 IErMin= 8 ErrMin= 7.63D-08 + ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 4.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff-Com: 0.431D+00 0.657D+00 + Coeff: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff: 0.431D+00 0.657D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.22D-09 MaxDP=2.87D-07 DE=-7.96D-12 OVMax= 8.20D-07 + + SCF Done: E(RwB97XD) = -353.223783673 A.U. after 13 cycles + NFock= 13 Conv=0.92D-08 -V/T= 2.0044 + KE= 3.516748219445D+02 PE=-1.258340347887D+03 EE= 3.386181595832D+02 + Leave Link 502 at Mon Aug 5 14:32:41 2024, MaxMem= 4294967296 cpu: 213.6 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 13.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 147.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87425852D+00 1.17663657D+00 2.43798171D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.035564987 -0.007477432 -0.015181346 + 2 6 0.031499407 0.001943104 0.013455663 + 3 8 0.000456371 0.010128764 0.000173885 + 4 7 0.000486005 0.001846687 0.000203819 + 5 7 0.027068062 0.004352614 0.011557122 + 6 8 -0.030863497 -0.014418081 -0.013157922 + 7 1 0.006918639 0.003624345 0.002948780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035564987 RMS 0.015619392 + Leave Link 716 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.039350204 RMS 0.014130367 + Search for a local minimum. + Step number 4 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14130D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22287 + R2 0.02767 0.52423 + R3 -0.01557 0.03752 0.24292 + R4 -0.00268 0.01522 0.02367 0.36883 + R5 -0.00565 -0.00193 -0.01133 -0.00141 0.48268 + R6 -0.02340 -0.01963 0.01829 0.15022 -0.01091 + A1 -0.00961 0.08929 0.06657 0.02126 -0.00685 + A2 0.00767 0.00873 -0.00653 -0.01712 -0.00743 + A3 -0.00460 -0.00151 0.03119 -0.00821 0.00145 + A4 -0.00308 -0.00722 -0.02466 0.02533 0.00598 + A5 0.00302 0.02641 -0.08148 0.10320 -0.00046 + A6 -0.02215 -0.01155 0.01934 0.01455 -0.00013 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75220 + A1 -0.01386 0.36615 + A2 -0.01232 0.07987 0.16669 + A3 0.00486 -0.02618 -0.08716 0.11096 + A4 0.00747 -0.05369 -0.07953 -0.02379 0.10332 + A5 0.09772 0.05714 -0.03569 0.00146 0.03423 + A6 -0.01508 0.04143 0.03981 -0.02198 -0.01783 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43918 + A6 0.03374 0.11284 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99048. + Iteration 1 RMS(Cart)= 0.04409425 RMS(Int)= 0.00053086 + Iteration 2 RMS(Cart)= 0.00086858 RMS(Int)= 0.00000017 + Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20733 -0.03935 -0.03300 0.00000 -0.03300 2.17433 + R2 2.46913 -0.00605 -0.01665 0.00000 -0.01665 2.45248 + R3 2.70430 -0.00600 -0.02667 0.00000 -0.02667 2.67763 + R4 2.47638 -0.01029 -0.00959 0.00000 -0.00959 2.46679 + R5 1.91964 -0.00835 -0.01846 0.00000 -0.01846 1.90117 + R6 2.31022 -0.03650 -0.04784 0.00000 -0.04784 2.26237 + A1 2.05375 0.01301 0.03560 0.00000 0.03560 2.08935 + A2 2.25083 0.00719 0.01662 0.00000 0.01662 2.26745 + A3 1.92504 -0.00382 -0.00780 0.00000 -0.00780 1.91724 + A4 2.10732 -0.00337 -0.00883 0.00000 -0.00883 2.09849 + A5 2.05759 0.00187 0.01119 0.00000 0.01119 2.06878 + A6 3.34403 0.00387 -0.00098 0.00000 -0.00098 3.34305 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + Item Value Threshold Converged? + Maximum Force 0.039350 0.000015 NO + RMS Force 0.014130 0.000010 NO + Maximum Displacement 0.096648 0.000060 NO + RMS Displacement 0.043742 0.000040 NO + Predicted change in Energy=-3.064659D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226262 -0.515669 0.856012 + 2 6 0 1.175448 -0.651038 0.407281 + 3 8 0 0.042082 -1.058523 -0.076157 + 4 7 0 -0.925662 -0.110600 -0.491652 + 5 7 0 -0.881238 1.193911 -0.475390 + 6 8 0 0.104755 1.727323 -0.055187 + 7 1 0 -1.741646 -0.585405 -0.839332 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150606 0.000000 + 3 O 2.436036 1.297796 0.000000 + 4 N 3.451796 2.348364 1.416941 0.000000 + 5 N 3.788384 2.900501 2.466854 1.305369 0.000000 + 6 O 3.219020 2.648936 2.786630 2.151795 1.197197 + 7 H 4.315477 3.172978 1.996988 1.006057 2.009657 + 6 7 + 6 O 0.000000 + 7 H 3.061501 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.36D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259802 0.273376 0.000000 + 2 6 0 -1.152713 0.586821 0.000000 + 3 8 0 0.000000 1.183082 0.000000 + 4 7 0 1.189183 0.412651 0.000000 + 5 7 0 1.347764 -0.883049 0.000000 + 6 8 0 0.373232 -1.578440 0.000000 + 7 1 0 1.990407 1.021086 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6635802 3.2671727 2.2906235 + Leave Link 202 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6868734351 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014827082 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6853907269 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814803 0.000000 0.000000 0.579738 Ang= 70.86 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 0.004902 Ang= 0.56 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 9.52D-03 + Max alpha theta= 1.263 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930760785 + DIIS: error= 1.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930760785 IErMin= 1 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.418 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 OVMax= 3.50D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925883612 Delta-E= 0.000004877173 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925883612 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 DE= 4.88D-06 OVMax= 2.75D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925921448 Delta-E= -0.000000037837 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925921448 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D-01 0.103D+01 + Coeff: -0.260D-01 0.103D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=7.58D-06 DE=-3.78D-08 OVMax= 1.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925921489 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925921489 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.539D+00 0.489D+00 + Coeff: -0.285D-01 0.539D+00 0.489D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=3.73D-06 DE=-4.07D-11 OVMax= 1.03D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925922429 Delta-E= -0.000000000939 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925922429 IErMin= 4 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Coeff: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=1.24D-06 DE=-9.39D-10 OVMax= 2.79D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925922484 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925922484 IErMin= 5 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 8.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Coeff: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=4.62D-07 DE=-5.58D-11 OVMax= 8.99D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925922491 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 6.66D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925922491 IErMin= 6 ErrMin= 6.66D-08 + ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Coeff: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.05D-09 MaxDP=1.43D-07 DE=-6.59D-12 OVMax= 3.02D-07 + + SCF Done: E(RwB97XD) = -353.225925922 A.U. after 7 cycles + NFock= 7 Conv=0.50D-08 -V/T= 2.0037 + KE= 3.519150395499D+02 PE=-1.260186278660D+03 EE= 3.393599224608D+02 + Leave Link 502 at Mon Aug 5 14:33:03 2024, MaxMem= 4294967296 cpu: 175.7 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 146.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83462219D+00 1.12202328D+00 1.38034955D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000127522 -0.000087048 -0.000054309 + 2 6 0.000098617 0.000332677 0.000041445 + 3 8 0.000054940 -0.000321447 0.000024146 + 4 7 -0.000050054 0.000335826 -0.000022088 + 5 7 0.000134109 -0.000089595 0.000057492 + 6 8 -0.000158690 -0.000199389 -0.000067392 + 7 1 0.000048599 0.000028976 0.000020706 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000335826 RMS 0.000150244 + Leave Link 716 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000391220 RMS 0.000162476 + Search for a local minimum. + Step number 5 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16248D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.33677 + R2 0.05942 0.53212 + R3 0.11365 0.06450 0.31131 + R4 0.05844 0.02930 0.06974 0.39456 + R5 0.01687 0.00453 0.01608 0.01070 0.48670 + R6 0.07466 0.01000 0.13979 0.20538 0.00968 + A1 0.09356 0.10726 0.08380 0.04880 0.01836 + A2 0.13565 0.03200 0.03162 0.02106 0.02125 + A3 -0.07997 -0.01523 0.00793 -0.03081 -0.01523 + A4 -0.05568 -0.01677 -0.03955 0.00975 -0.00602 + A5 0.13301 0.05092 -0.03243 0.14471 0.02772 + A6 -0.06181 -0.01932 -0.00286 0.00003 -0.00748 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.84065 + A1 0.08521 0.32049 + A2 0.10784 0.05340 0.16229 + A3 -0.06592 -0.01246 -0.08612 0.11119 + A4 -0.04192 -0.04094 -0.07617 -0.02506 0.10123 + A5 0.21834 0.04629 -0.02430 -0.00652 0.03082 + A6 -0.04991 0.03167 0.02368 -0.01241 -0.01126 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46489 + A6 0.01469 0.12078 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07142 0.10068 + Eigenvalues --- 0.11548 0.15322 0.23522 0.27371 0.31667 + Eigenvalues --- 0.46442 0.48842 0.57705 1.00560 1.48177 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A5 A1 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R6 A2 R1 A1 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 6.60D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.32D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -5.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.82D-05. + Quartic linear search produced a step of 0.00145. + Iteration 1 RMS(Cart)= 0.02652931 RMS(Int)= 0.00118640 + Iteration 2 RMS(Cart)= 0.00154553 RMS(Int)= 0.00065585 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065585 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065585 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17433 -0.00015 0.00000 0.00000 -0.00046 2.17387 + R2 2.45248 0.00004 0.00000 0.00000 -0.00076 2.45172 + R3 2.67763 0.00008 0.00000 0.00000 -0.00288 2.67475 + R4 2.46679 -0.00029 0.00000 0.00000 -0.00022 2.46657 + R5 1.90117 -0.00006 0.00000 0.00000 -0.00090 1.90027 + R6 2.26237 -0.00024 0.00000 0.00000 -0.00106 2.26131 + A1 2.08935 -0.00039 0.00000 0.00000 0.00213 2.09148 + A2 2.26745 -0.00016 0.00000 0.00000 0.00023 2.26769 + A3 1.91724 0.00009 0.00000 0.00000 0.00052 1.91776 + A4 2.09849 0.00007 0.00000 0.00000 -0.00075 2.09774 + A5 2.06878 -0.00024 0.00000 0.00000 -0.00016 2.06862 + A6 3.34305 0.00017 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000391 0.000015 NO + RMS Force 0.000162 0.000010 NO + Maximum Displacement 0.003593 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-3.584195D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226485 -0.517570 0.856111 + 2 6 0 1.175709 -0.651204 0.407392 + 3 8 0 0.042163 -1.056801 -0.076127 + 4 7 0 -0.925148 -0.110636 -0.491432 + 5 7 0 -0.881848 1.193801 -0.475651 + 6 8 0 0.103306 1.727786 -0.055807 + 7 1 0 -1.740666 -0.585375 -0.838914 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150363 0.000000 + 3 O 2.435385 1.297392 0.000000 + 4 N 3.451703 2.348127 1.415414 0.000000 + 5 N 3.790002 2.901267 2.465487 1.305251 0.000000 + 6 O 3.221973 2.650320 2.785333 2.151112 1.196635 + 7 H 4.314625 3.172200 1.995637 1.005580 2.008730 + 6 7 + 6 O 0.000000 + 7 H 3.060099 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.35D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260532 0.275246 0.000000 + 2 6 0 -1.153208 0.586966 0.000000 + 3 8 0 0.000000 1.181388 0.000000 + 4 7 0 1.188437 0.412613 0.000000 + 5 7 0 1.348206 -0.882823 0.000000 + 6 8 0 0.374662 -1.578631 0.000000 + 7 1 0 1.989173 1.020900 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6765272 3.2644138 2.2904210 + Leave Link 202 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7408045967 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822405 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7393223563 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 1.9 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:15 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225917999245 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225917999245 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922512428 Delta-E= -0.000004513183 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922512428 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.589D-01 0.106D+01 + Coeff: -0.589D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.51D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922730890 Delta-E= -0.000000218462 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922730890 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.622D+00 + Coeff: -0.501D-01 0.428D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.18D-07 OVMax= 9.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922778679 Delta-E= -0.000000047789 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922778679 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.78D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922798977 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922798977 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922801112 Delta-E= -0.000000002135 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922801112 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.20D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922801387 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922801387 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.75D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922801434 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922801434 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.65D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922801439 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922801439 IErMin= 9 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff-Com: 0.329D-01 0.235D+00 0.774D+00 + Coeff: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff: 0.329D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.23D-12 OVMax= 5.73D-07 + + SCF Done: E(RwB97XD) = -353.225922801 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519224306975D+02 PE=-1.260295846801D+03 EE= 3.394081709462D+02 + Leave Link 502 at Mon Aug 5 14:33:27 2024, MaxMem= 4294967296 cpu: 192.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 13.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 145.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83299784D+00 1.12203138D+00 1.77199324D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000399156 0.000012678 0.000170533 + 2 6 -0.000195911 0.000514466 -0.000084786 + 3 8 0.000175353 -0.001061050 0.000077141 + 4 7 -0.000206973 0.000700318 -0.000089900 + 5 7 -0.000567811 -0.000170901 -0.000242270 + 6 8 0.000669025 0.000210501 0.000285436 + 7 1 -0.000272838 -0.000206012 -0.000116154 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001061050 RMS 0.000397418 + Leave Link 716 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000922873 RMS 0.000394545 + Search for a local minimum. + Step number 6 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .39455D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22940 + R2 0.03157 0.52584 + R3 -0.00514 0.04131 0.25065 + R4 0.00247 0.01662 0.02697 0.37042 + R5 -0.00154 -0.00058 -0.00792 -0.00033 0.48357 + R6 -0.01522 -0.01255 0.03568 0.15692 -0.00362 + A1 -0.01073 0.09183 0.07002 0.02364 -0.00267 + A2 0.01141 0.01062 -0.00425 -0.01502 -0.00476 + A3 -0.00753 -0.00259 0.02987 -0.00939 0.00005 + A4 -0.00388 -0.00803 -0.02562 0.02441 0.00471 + A5 0.00828 0.02796 -0.07948 0.10518 0.00151 + A6 -0.02528 -0.01095 0.02074 0.01458 0.00083 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77163 + A1 -0.01261 0.35328 + A2 -0.00758 0.07288 0.16277 + A3 0.00116 -0.02318 -0.08538 0.11011 + A4 0.00642 -0.04970 -0.07739 -0.02473 0.10213 + A5 0.10321 0.05292 -0.03788 0.00246 0.03543 + A6 -0.01581 0.03964 0.03878 -0.02164 -0.01713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43825 + A6 0.03285 0.11309 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07811 0.10068 + Eigenvalues --- 0.11522 0.14682 0.23738 0.30381 0.38085 + Eigenvalues --- 0.46467 0.48629 0.59653 0.86924 1.23222 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 R3 A1 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.85D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.62D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.47D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.83D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646461 RMS(Int)= 0.00118466 + Iteration 2 RMS(Cart)= 0.00154191 RMS(Int)= 0.00065576 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17387 0.00043 0.00000 0.00000 -0.00046 2.17342 + R2 2.45172 0.00036 0.00000 0.00000 -0.00076 2.45096 + R3 2.67475 0.00067 0.00000 0.00000 -0.00288 2.67187 + R4 2.46657 0.00005 0.00000 0.00000 -0.00022 2.46634 + R5 1.90027 0.00036 0.00000 0.00000 -0.00091 1.89937 + R6 2.26131 0.00075 0.00000 0.00000 -0.00106 2.26025 + A1 2.09148 -0.00092 0.00000 0.00000 0.00213 2.09361 + A2 2.26769 -0.00039 0.00000 0.00000 0.00023 2.26792 + A3 1.91776 0.00016 0.00000 0.00000 0.00052 1.91828 + A4 2.09774 0.00023 0.00000 0.00000 -0.00075 2.09699 + A5 2.06862 -0.00032 0.00000 0.00000 -0.00016 2.06845 + A6 3.34312 0.00010 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000923 0.000015 NO + RMS Force 0.000395 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-8.077386D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226705 -0.519467 0.856209 + 2 6 0 1.175969 -0.651370 0.407504 + 3 8 0 0.042244 -1.055083 -0.076096 + 4 7 0 -0.924635 -0.110672 -0.491213 + 5 7 0 -0.882456 1.193690 -0.475910 + 6 8 0 0.101860 1.728246 -0.056426 + 7 1 0 -1.739687 -0.585343 -0.838495 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150122 0.000000 + 3 O 2.434738 1.296991 0.000000 + 4 N 3.451609 2.347889 1.413892 0.000000 + 5 N 3.791614 2.902031 2.464123 1.305133 0.000000 + 6 O 3.224916 2.651700 2.784037 2.150430 1.196075 + 7 H 4.313772 3.171423 1.994289 1.005101 2.007803 + 6 7 + 6 O 0.000000 + 7 H 3.058696 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.57D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261258 0.277112 0.000000 + 2 6 0 -1.153701 0.587110 0.000000 + 3 8 0 0.000000 1.179697 0.000000 + 4 7 0 1.187692 0.412573 0.000000 + 5 7 0 1.348646 -0.882597 0.000000 + 6 8 0 0.376088 -1.578821 0.000000 + 7 1 0 1.987941 1.020709 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6894905 3.2616648 2.2902187 + Leave Link 202 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7946899489 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817704 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7932081785 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225909924840 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225909924840 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914426897 Delta-E= -0.000004502057 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914426897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914644305 Delta-E= -0.000000217408 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914644305 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914692318 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914692318 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914712530 Delta-E= -0.000000020212 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914712530 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914714644 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914714644 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914714920 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914714920 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.76D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914714972 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914714972 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-5.18D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914714971 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.225914714972 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.308D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff: 0.308D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE= 2.27D-13 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914715 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519298213552D+02 PE=-1.260405321738D+03 EE= 3.394563774895D+02 + Leave Link 502 at Mon Aug 5 14:33:49 2024, MaxMem= 4294967296 cpu: 192.0 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 155.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83137824D+00 1.12203411D+00-7.64910252D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000923363 0.000110126 0.000394324 + 2 6 -0.000488306 0.000695792 -0.000210104 + 3 8 0.000300692 -0.001801834 0.000132243 + 4 7 -0.000364801 0.001069890 -0.000158111 + 5 7 -0.001270870 -0.000254624 -0.000542513 + 6 8 0.001496502 0.000623269 0.000638156 + 7 1 -0.000596579 -0.000442620 -0.000253996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001801834 RMS 0.000758131 + Leave Link 716 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001740254 RMS 0.000755557 + Search for a local minimum. + Step number 7 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .75556D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.26873 + R2 0.03535 0.52531 + R3 0.03885 0.03777 0.22912 + R4 0.02207 0.01616 0.02798 0.37399 + R5 -0.00576 -0.00073 -0.01026 -0.00181 0.48402 + R6 -0.00201 -0.01012 0.06064 0.16641 -0.00518 + A1 0.06161 0.08862 0.05837 0.03255 -0.00761 + A2 0.08602 0.00686 -0.01926 -0.00680 -0.00989 + A3 -0.04915 -0.00023 0.04042 -0.01332 0.00288 + A4 -0.03687 -0.00663 -0.02116 0.02012 0.00702 + A5 0.07881 0.02471 -0.09097 0.11374 -0.00340 + A6 -0.04414 -0.01043 0.02036 0.01129 0.00229 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77507 + A1 0.02428 0.36630 + A2 0.03073 0.08278 0.16900 + A3 -0.02048 -0.02596 -0.08589 0.10867 + A4 -0.01025 -0.05682 -0.08311 -0.02278 0.10589 + A5 0.13911 0.06568 -0.02839 -0.00011 0.02850 + A6 -0.02487 0.03161 0.03139 -0.01815 -0.01323 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45053 + A6 0.02512 0.11617 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04681810 RMS(Int)= 0.00051613 + Iteration 2 RMS(Cart)= 0.00152630 RMS(Int)= 0.00000063 + Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17342 0.00101 0.00000 0.02892 0.02892 2.20234 + R2 2.45096 0.00069 0.00000 0.01983 0.01983 2.47079 + R3 2.67187 0.00126 0.00000 0.03634 0.03634 2.70821 + R4 2.46634 0.00038 0.00000 0.01094 0.01094 2.47729 + R5 1.89937 0.00078 0.00000 0.02238 0.02238 1.92175 + R6 2.26025 0.00174 0.00000 0.05000 0.05000 2.31025 + A1 2.09361 -0.00145 0.00000 -0.04166 -0.04166 2.05195 + A2 2.26792 -0.00062 0.00000 -0.01767 -0.01767 2.25025 + A3 1.91828 0.00024 0.00000 0.00677 0.00677 1.92505 + A4 2.09699 0.00038 0.00000 0.01090 0.01090 2.10789 + A5 2.06845 -0.00039 0.00000 -0.01125 -0.01125 2.05721 + A6 3.34318 0.00003 0.00000 0.00098 0.00098 3.34416 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001740 0.000015 NO + RMS Force 0.000756 0.000010 NO + Maximum Displacement 0.106875 0.000060 NO + RMS Displacement 0.047990 0.000040 NO + Predicted change in Energy=-1.961949D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.223298 -0.462912 0.854635 + 2 6 0 1.163201 -0.634812 0.402014 + 3 8 0 0.033686 -1.083894 -0.079692 + 4 7 0 -0.939638 -0.118582 -0.497607 + 5 7 0 -0.866868 1.190014 -0.469242 + 6 8 0 0.156858 1.696122 -0.032859 + 7 1 0 -1.770536 -0.585935 -0.851676 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165428 0.000000 + 3 O 2.460282 1.307486 0.000000 + 4 N 3.457064 2.344727 1.433123 0.000000 + 5 N 3.746190 2.865355 2.476571 1.310924 0.000000 + 6 O 3.117571 2.575868 2.783137 2.170586 1.222534 + 7 H 4.344807 3.190759 2.024634 1.016944 2.029006 + 6 7 + 6 O 0.000000 + 7 H 3.097272 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.244325 0.200983 0.000000 + 2 6 0 -1.136239 0.562048 0.000000 + 3 8 0 0.000000 1.208949 0.000000 + 4 7 0 1.204939 0.433086 0.000000 + 5 7 0 1.345428 -0.870289 0.000000 + 6 8 0 0.332154 -1.554297 0.000000 + 7 1 0 2.017906 1.044036 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3944083 3.3720130 2.3159080 + Leave Link 202 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8244449105 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014710913 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8229738193 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004615 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410274555976 + Leave Link 401 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220507151208 + DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220507151208 IErMin= 1 ErrMin= 3.02D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=5.73D-03 OVMax= 1.21D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223699334704 Delta-E= -0.003192183496 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223699334704 IErMin= 2 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.388D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.85D-05 MaxDP=2.33D-03 DE=-3.19D-03 OVMax= 3.76D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223866213099 Delta-E= -0.000166878395 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223866213099 IErMin= 3 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.393D-01 0.246D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D-01 0.246D+00 0.794D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=4.35D-04 DE=-1.67D-04 OVMax= 1.23D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223884887871 Delta-E= -0.000018674772 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223884887871 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.08D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 + Coeff-Com: -0.934D-02 0.113D-01 0.264D+00 0.734D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.933D-02 0.112D-01 0.264D+00 0.734D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.43D-04 DE=-1.87D-05 OVMax= 7.23D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223886762218 Delta-E= -0.000001874347 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223886762218 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.39D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.246D-02-0.499D-01-0.328D-02 0.496D+00 0.555D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 + Coeff: 0.246D-02-0.498D-01-0.327D-02 0.495D+00 0.555D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE=-1.87D-06 OVMax= 3.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223870222835 Delta-E= 0.000016539384 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223870222835 IErMin= 1 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE= 1.65D-05 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223870576147 Delta-E= -0.000000353313 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.869D+00 + Coeff: 0.131D+00 0.869D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=5.20D-05 DE=-3.53D-07 OVMax= 1.16D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223870555627 Delta-E= 0.000000020520 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-01 0.586D+00 0.484D+00 + Coeff: -0.707D-01 0.586D+00 0.484D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=8.94D-07 MaxDP=2.91D-05 DE= 2.05D-08 OVMax= 8.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223870640528 Delta-E= -0.000000084900 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223870640528 IErMin= 4 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Coeff: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.67D-07 MaxDP=5.53D-06 DE=-8.49D-08 OVMax= 1.11D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223870641762 Delta-E= -0.000000001234 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223870641762 IErMin= 5 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Coeff: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=3.36D-06 DE=-1.23D-09 OVMax= 7.60D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223870642124 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223870642124 IErMin= 6 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Coeff: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=1.11D-06 DE=-3.62D-10 OVMax= 2.88D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223870642166 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223870642166 IErMin= 7 ErrMin= 1.61D-07 + ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 2.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff-Com: 0.609D+00 + Coeff: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff: 0.609D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.92D-08 MaxDP=4.97D-07 DE=-4.27D-11 OVMax= 1.36D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223870642172 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223870642172 IErMin= 8 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 8.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff-Com: 0.328D+00 0.729D+00 + Coeff: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff: 0.328D+00 0.729D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=3.49D-07 DE=-5.23D-12 OVMax= 7.40D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223870642173 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223870642173 IErMin= 9 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff-Com: -0.277D-02 0.260D+00 0.811D+00 + Coeff: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff: -0.277D-02 0.260D+00 0.811D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.26D-09 MaxDP=1.69D-07 DE=-1.59D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -353.223870642 A.U. after 14 cycles + NFock= 14 Conv=0.43D-08 -V/T= 2.0044 + KE= 3.516797188493D+02 PE=-1.258351704822D+03 EE= 3.386251415113D+02 + Leave Link 502 at Mon Aug 5 14:34:15 2024, MaxMem= 4294967296 cpu: 208.9 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 142.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87485436D+00 1.17344030D+00-1.35754961D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030517147 -0.006706617 -0.013026009 + 2 6 0.025937093 0.000818846 0.011081228 + 3 8 0.000314366 0.011059094 0.000111265 + 4 7 0.000409458 0.001259808 0.000172334 + 5 7 0.027253560 0.003855521 0.011637422 + 6 8 -0.031097212 -0.014312797 -0.013258008 + 7 1 0.007699882 0.004026144 0.003281768 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031097212 RMS 0.014463970 + Leave Link 716 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036692415 RMS 0.013424658 + Search for a local minimum. + Step number 8 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13425D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.34808 + R2 0.02970 0.52018 + R3 0.02517 0.02172 0.18988 + R4 0.03210 0.00945 0.01000 0.36919 + R5 -0.01368 -0.00564 -0.02851 -0.00930 0.48012 + R6 0.02601 -0.02297 0.02009 0.15787 -0.01799 + A1 0.07733 0.08182 0.06168 0.03327 -0.02080 + A2 0.10178 -0.00304 -0.02808 -0.01006 -0.02554 + A3 -0.05524 0.00599 0.04774 -0.01016 0.01218 + A4 -0.04654 -0.00295 -0.01966 0.02021 0.01336 + A5 0.09832 0.01435 -0.10399 0.11011 -0.01887 + A6 -0.05706 -0.00757 0.02623 0.01136 0.00616 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76360 + A1 0.01281 0.41407 + A2 0.01430 0.12235 0.19879 + A3 -0.00872 -0.04635 -0.10030 0.11542 + A4 -0.00558 -0.07600 -0.09849 -0.01512 0.11361 + A5 0.12448 0.09952 -0.00389 -0.01144 0.01532 + A6 -0.02543 0.02556 0.02725 -0.01667 -0.01059 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47070 + A6 0.02119 0.11793 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99888. + Iteration 1 RMS(Cart)= 0.04542768 RMS(Int)= 0.00057216 + Iteration 2 RMS(Cart)= 0.00092108 RMS(Int)= 0.00000018 + Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.96D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 8.82D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20234 -0.03381 -0.02798 0.00000 -0.02798 2.17436 + R2 2.47079 -0.00670 -0.01829 0.00000 -0.01829 2.45250 + R3 2.70821 -0.00691 -0.03055 0.00000 -0.03055 2.67766 + R4 2.47729 -0.01068 -0.01049 0.00000 -0.01049 2.46680 + R5 1.92175 -0.00929 -0.02055 0.00000 -0.02055 1.90120 + R6 2.31025 -0.03669 -0.04783 0.00000 -0.04783 2.26243 + A1 2.05195 0.01332 0.03736 0.00000 0.03736 2.08931 + A2 2.25025 0.00748 0.01719 0.00000 0.01719 2.26743 + A3 1.92505 -0.00399 -0.00780 0.00000 -0.00780 1.91725 + A4 2.10789 -0.00349 -0.00939 0.00000 -0.00939 2.09850 + A5 2.05721 0.00222 0.01156 0.00000 0.01156 2.06877 + A6 3.34416 0.00385 -0.00111 0.00000 -0.00111 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036692 0.000015 NO + RMS Force 0.013425 0.000010 NO + Maximum Displacement 0.099608 0.000060 NO + RMS Displacement 0.045066 0.000040 NO + Predicted change in Energy=-3.093215D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226257 -0.515622 0.856010 + 2 6 0 1.175432 -0.651026 0.407274 + 3 8 0 0.042068 -1.058551 -0.076164 + 4 7 0 -0.925678 -0.110604 -0.491659 + 5 7 0 -0.881217 1.193912 -0.475381 + 6 8 0 0.104821 1.727289 -0.055159 + 7 1 0 -1.741681 -0.585397 -0.839347 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150623 0.000000 + 3 O 2.436063 1.297807 0.000000 + 4 N 3.451803 2.348361 1.416959 0.000000 + 5 N 3.788338 2.900462 2.466865 1.305375 0.000000 + 6 O 3.218908 2.648855 2.786626 2.151816 1.197226 + 7 H 4.315511 3.172998 1.997019 1.006070 2.009679 + 6 7 + 6 O 0.000000 + 7 H 3.061542 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259787 0.273294 0.000000 + 2 6 0 -1.152695 0.586793 0.000000 + 3 8 0 0.000000 1.183111 0.000000 + 4 7 0 1.189201 0.412675 0.000000 + 5 7 0 1.347762 -0.883034 0.000000 + 6 8 0 0.373187 -1.578413 0.000000 + 7 1 0 1.990438 1.021113 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632565 3.2672870 2.2906508 + Leave Link 202 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6858305301 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826981 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6843478321 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004585 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-03 + Max alpha theta= 1.271 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 4.4 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772735 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772735 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.416 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 OVMax= 3.09D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888081 Delta-E= 0.000004884654 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888081 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 DE= 4.88D-06 OVMax= 2.88D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925604 Delta-E= -0.000000037524 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925604 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=7.53D-06 DE=-3.75D-08 OVMax= 1.43D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925612 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925925612 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.535D+00 0.493D+00 + Coeff: -0.280D-01 0.535D+00 0.493D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=3.92D-06 DE=-7.16D-12 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926677 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926677 IErMin= 4 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Coeff: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.45D-08 MaxDP=1.23D-06 DE=-1.07D-09 OVMax= 2.89D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926737 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 4.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926737 IErMin= 5 ErrMin= 4.10D-07 + ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Coeff: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=4.92D-07 DE=-5.96D-11 OVMax= 1.09D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926742 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.96D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926742 IErMin= 6 ErrMin= 6.96D-08 + ErrMax= 6.96D-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: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Coeff: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.47D-09 MaxDP=1.73D-07 DE=-4.77D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147627560D+02 PE=-1.260184061525D+03 EE= 3.393590250099D+02 + Leave Link 502 at Mon Aug 5 14:34:36 2024, MaxMem= 4294967296 cpu: 170.2 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 144.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466483D+00 1.12208531D+00 3.41575626D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000163699 -0.000093406 -0.000069754 + 2 6 0.000129011 0.000332229 0.000054434 + 3 8 0.000055232 -0.000308575 0.000024244 + 4 7 -0.000049511 0.000336797 -0.000021858 + 5 7 0.000167433 -0.000082654 0.000071717 + 6 8 -0.000195943 -0.000218101 -0.000083272 + 7 1 0.000057476 0.000033711 0.000024489 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336797 RMS 0.000157893 + Leave Link 716 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000376646 RMS 0.000167501 + Search for a local minimum. + Step number 9 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16750D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40803 + R2 0.03084 0.52102 + R3 0.03232 0.02199 0.18904 + R4 0.04169 0.00905 0.00928 0.36918 + R5 -0.01689 -0.00470 -0.02839 -0.01065 0.48119 + R6 0.06783 -0.01832 0.02566 0.16416 -0.01455 + A1 0.11018 0.08027 0.06046 0.03865 -0.02295 + A2 0.12772 -0.00557 -0.03057 -0.00722 -0.02930 + A3 -0.06762 0.00740 0.04918 -0.01130 0.01424 + A4 -0.06010 -0.00183 -0.01861 0.01852 0.01506 + A5 0.12261 0.01162 -0.10664 0.11211 -0.02322 + A6 -0.06250 -0.00595 0.02797 0.01190 0.00884 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.80723 + A1 0.02071 0.41876 + A2 0.01756 0.13030 0.20755 + A3 -0.00951 -0.05034 -0.10462 0.11757 + A4 -0.00806 -0.07996 -0.10293 -0.01294 0.11587 + A5 0.12774 0.10987 0.00578 -0.01614 0.01035 + A6 -0.02455 0.01886 0.02249 -0.01442 -0.00807 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.48049 + A6 0.01733 0.11843 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.04537 0.10068 + Eigenvalues --- 0.11708 0.13129 0.23900 0.30575 0.42712 + Eigenvalues --- 0.48267 0.49772 0.60027 0.89865 1.48945 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + R6 A2 R1 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R3 A1 R6 A6 R5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.48D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.05D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 1.79D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.69D-05. + Quartic linear search produced a step of -0.00214. + Iteration 1 RMS(Cart)= 0.02653106 RMS(Int)= 0.00118647 + Iteration 2 RMS(Cart)= 0.00154565 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17390 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67766 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90029 + R6 2.26243 -0.00028 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00024 0.00000 0.00000 -0.00016 2.06861 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000377 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003596 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.757789D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226480 -0.517525 0.856109 + 2 6 0 1.175693 -0.651193 0.407386 + 3 8 0 0.042149 -1.056830 -0.076133 + 4 7 0 -0.925164 -0.110640 -0.491439 + 5 7 0 -0.881827 1.193802 -0.475642 + 6 8 0 0.103371 1.727753 -0.055779 + 7 1 0 -1.740701 -0.585367 -0.838929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150380 0.000000 + 3 O 2.435411 1.297403 0.000000 + 4 N 3.451710 2.348123 1.415432 0.000000 + 5 N 3.789957 2.901229 2.465498 1.305257 0.000000 + 6 O 3.221863 2.650241 2.785329 2.151132 1.196663 + 7 H 4.314659 3.172221 1.995667 1.005592 2.008752 + 6 7 + 6 O 0.000000 + 7 H 3.060138 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260517 0.275165 0.000000 + 2 6 0 -1.153191 0.586938 0.000000 + 3 8 0 0.000000 1.181417 0.000000 + 4 7 0 1.188454 0.412636 0.000000 + 5 7 0 1.348205 -0.882808 0.000000 + 6 8 0 0.374618 -1.578605 0.000000 + 7 1 0 1.989203 1.020926 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6762087 3.2645261 2.2904480 + Leave Link 202 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7397833288 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822305 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7383010983 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918138590 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918138590 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922655925 Delta-E= -0.000004517335 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922655925 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922874708 Delta-E= -0.000000218782 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922874708 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922922377 Delta-E= -0.000000047669 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922922377 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922942675 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922942675 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922944807 Delta-E= -0.000000002132 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922944807 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922945092 Delta-E= -0.000000000285 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922945092 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.85D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922945134 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922945134 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.21D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922945141 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922945141 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff-Com: 0.325D-01 0.235D+00 0.775D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff: 0.325D-01 0.235D+00 0.775D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-7.39D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922945 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221583922D+02 PE=-1.260293675395D+03 EE= 3.394072929591D+02 + Leave Link 502 at Mon Aug 5 14:34:59 2024, MaxMem= 4294967296 cpu: 187.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 143.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304021D+00 1.12209283D+00-6.02198939D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000363664 0.000006522 0.000155380 + 2 6 -0.000166156 0.000513998 -0.000072070 + 3 8 0.000175623 -0.001048420 0.000077230 + 4 7 -0.000206480 0.000701256 -0.000089692 + 5 7 -0.000534937 -0.000163975 -0.000228237 + 6 8 0.000632330 0.000191928 0.000269795 + 7 1 -0.000264044 -0.000201310 -0.000112406 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001048420 RMS 0.000386027 + Leave Link 716 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000908725 RMS 0.000382594 + Search for a local minimum. + Step number 10 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38259D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.37946 + R2 0.02840 0.52555 + R3 0.01417 0.03866 0.23897 + R4 0.03202 0.01488 0.02368 0.37276 + R5 -0.01457 -0.00035 -0.00979 -0.00304 0.48467 + R6 0.04182 -0.01438 0.03983 0.16615 -0.00889 + A1 0.06756 0.08678 0.05888 0.02826 -0.00988 + A2 0.09127 0.00542 -0.01641 -0.01041 -0.01201 + A3 -0.04871 0.00021 0.03698 -0.01139 0.00378 + A4 -0.04256 -0.00563 -0.02057 0.02179 0.00823 + A5 0.08998 0.02291 -0.09030 0.11077 -0.00588 + A6 -0.05633 -0.00931 0.02351 0.01155 0.00357 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79003 + A1 0.01112 0.36171 + A2 0.01750 0.08082 0.16987 + A3 -0.01181 -0.02613 -0.08773 0.11058 + A4 -0.00568 -0.05469 -0.08214 -0.02285 0.10499 + A5 0.12933 0.06354 -0.02798 -0.00140 0.02938 + A6 -0.02650 0.03335 0.03265 -0.01891 -0.01374 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45088 + A6 0.02577 0.11664 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06988 0.10068 + Eigenvalues --- 0.11612 0.14260 0.23880 0.30898 0.38330 + Eigenvalues --- 0.46577 0.48696 0.58125 0.89476 1.41768 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A4 R3 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.46D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.80D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.45D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646633 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17390 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67190 + R4 2.46658 0.00004 0.00000 0.00000 -0.00022 2.46636 + R5 1.90029 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00071 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09357 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06861 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000909 0.000015 NO + RMS Force 0.000383 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.938906D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226701 -0.519422 0.856207 + 2 6 0 1.175953 -0.651358 0.407497 + 3 8 0 0.042230 -1.055111 -0.076102 + 4 7 0 -0.924651 -0.110676 -0.491220 + 5 7 0 -0.882435 1.193691 -0.475901 + 6 8 0 0.101925 1.728213 -0.056398 + 7 1 0 -1.739722 -0.585335 -0.838510 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150138 0.000000 + 3 O 2.434764 1.297002 0.000000 + 4 N 3.451616 2.347886 1.413910 0.000000 + 5 N 3.791569 2.901993 2.464134 1.305139 0.000000 + 6 O 3.224807 2.651621 2.784034 2.150451 1.196103 + 7 H 4.313806 3.171444 1.994319 1.005113 2.007824 + 6 7 + 6 O 0.000000 + 7 H 3.058736 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.50D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261243 0.277032 0.000000 + 2 6 0 -1.153684 0.587082 0.000000 + 3 8 0 0.000000 1.179726 0.000000 + 4 7 0 1.187709 0.412597 0.000000 + 5 7 0 1.348645 -0.882582 0.000000 + 6 8 0 0.376045 -1.578795 0.000000 + 7 1 0 1.987972 1.020736 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891717 3.2617767 2.2902456 + Leave Link 202 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7936708451 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817605 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7921890846 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910206273 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910206273 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914708988 Delta-E= -0.000004502715 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914708988 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914926438 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914926438 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914974458 Delta-E= -0.000000048020 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914974458 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914994662 Delta-E= -0.000000020205 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914994662 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914996790 Delta-E= -0.000000002128 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914996790 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914997065 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914997065 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.75D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914997103 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914997103 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.77D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914997117 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225914997117 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.41D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914997 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295490162D+02 PE=-1.260403154507D+03 EE= 3.394555014092D+02 + Leave Link 502 at Mon Aug 5 14:35:22 2024, MaxMem= 4294967296 cpu: 195.0 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 144.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142044D+00 1.12209587D+00-9.77424283D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000887858 0.000104056 0.000379165 + 2 6 -0.000458545 0.000695340 -0.000197387 + 3 8 0.000300922 -0.001789268 0.000132315 + 4 7 -0.000364361 0.001070807 -0.000157925 + 5 7 -0.001237901 -0.000247575 -0.000528439 + 6 8 0.001459763 0.000604525 0.000622497 + 7 1 -0.000587736 -0.000437885 -0.000250227 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001789268 RMS 0.000744698 + Leave Link 716 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001696149 RMS 0.000742079 + Search for a local minimum. + Step number 11 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74208D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40365 + R2 0.02998 0.52532 + R3 0.03284 0.03738 0.23304 + R4 0.03939 0.01474 0.02482 0.37362 + R5 -0.01714 -0.00041 -0.01082 -0.00372 0.48496 + R6 0.05373 -0.01365 0.04771 0.16914 -0.00996 + A1 0.10200 0.08546 0.05595 0.03206 -0.01250 + A2 0.12391 0.00398 -0.01951 -0.00704 -0.01464 + A3 -0.06667 0.00112 0.03934 -0.01313 0.00522 + A4 -0.05724 -0.00510 -0.01983 0.02017 0.00942 + A5 0.11975 0.02173 -0.09185 0.11399 -0.00833 + A6 -0.06250 -0.00919 0.02227 0.01079 0.00423 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79737 + A1 0.02630 0.36961 + A2 0.03102 0.08777 0.17599 + A3 -0.01910 -0.02908 -0.09028 0.11151 + A4 -0.01191 -0.05868 -0.08570 -0.02122 0.10693 + A5 0.14148 0.07134 -0.02096 -0.00459 0.02555 + A6 -0.02862 0.02972 0.02927 -0.01710 -0.01217 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45853 + A6 0.02257 0.11739 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04740960 RMS(Int)= 0.00053262 + Iteration 2 RMS(Cart)= 0.00156247 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00097 0.00000 0.02852 0.02852 2.20197 + R2 2.45098 0.00068 0.00000 0.02011 0.02011 2.47109 + R3 2.67190 0.00126 0.00000 0.03704 0.03704 2.70894 + R4 2.46636 0.00037 0.00000 0.01088 0.01088 2.47723 + R5 1.89939 0.00077 0.00000 0.02265 0.02265 1.92204 + R6 2.26031 0.00170 0.00000 0.05000 0.05000 2.31031 + A1 2.09357 -0.00144 0.00000 -0.04233 -0.04233 2.05124 + A2 2.26790 -0.00061 0.00000 -0.01789 -0.01789 2.25001 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01108 0.01108 2.10807 + A5 2.06844 -0.00039 0.00000 -0.01146 -0.01146 2.05698 + A6 3.34318 0.00004 0.00000 0.00111 0.00111 3.34429 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001696 0.000015 NO + RMS Force 0.000742 0.000010 NO + Maximum Displacement 0.108282 0.000060 NO + RMS Displacement 0.048609 0.000040 NO + Predicted change in Energy=-2.029629D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222945 -0.462121 0.854483 + 2 6 0 1.163093 -0.634490 0.401967 + 3 8 0 0.033672 -1.084317 -0.079697 + 4 7 0 -0.939779 -0.118584 -0.497667 + 5 7 0 -0.866539 1.189953 -0.469101 + 6 8 0 0.157498 1.695382 -0.032583 + 7 1 0 -1.770891 -0.585821 -0.851828 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165233 0.000000 + 3 O 2.460231 1.307646 0.000000 + 4 N 3.456755 2.344690 1.433508 0.000000 + 5 N 3.745148 2.864744 2.476755 1.310896 0.000000 + 6 O 3.115731 2.574561 2.782854 2.170436 1.222562 + 7 H 4.344827 3.191024 2.025124 1.017097 2.029213 + 6 7 + 6 O 0.000000 + 7 H 3.097375 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243740 0.200188 0.000000 + 2 6 0 -1.136002 0.561692 0.000000 + 3 8 0 0.000000 1.209331 0.000000 + 4 7 0 1.205159 0.433099 0.000000 + 5 7 0 1.345158 -0.870300 0.000000 + 6 8 0 0.331451 -1.553714 0.000000 + 7 1 0 2.018363 1.043989 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3928260 3.3740228 2.3167004 + Leave Link 202 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8347557958 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708627 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8332849331 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004624 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410320330472 + Leave Link 401 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 6.6 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220422962005 + DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220422962005 IErMin= 1 ErrMin= 3.05D-03 + ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.62D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223685366418 Delta-E= -0.003262404413 Rises=F Damp=F + DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223685366418 IErMin= 2 ErrMin= 5.34D-04 + ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 + Coeff-Com: -0.405D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.403D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.26D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223855467092 Delta-E= -0.000170100674 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223855467092 IErMin= 3 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.20D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223874258252 Delta-E= -0.000018791161 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223874258252 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.968D-02 0.131D-01 0.272D+00 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-02 0.131D-01 0.271D+00 0.725D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.58D-04 DE=-1.88D-05 OVMax= 7.41D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223876266368 Delta-E= -0.000002008116 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223876266368 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.60D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.142D-02 0.488D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 + Coeff: 0.247D-02-0.499D-01-0.142D-02 0.487D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE=-2.01D-06 OVMax= 3.66D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223859073399 Delta-E= 0.000017192969 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223859073399 IErMin= 1 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE= 1.72D-05 OVMax= 2.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223859444711 Delta-E= -0.000000371311 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00 0.850D+00 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=5.89D-05 DE=-3.71D-07 OVMax= 1.29D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223859424334 Delta-E= 0.000000020377 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.577D+00 0.494D+00 + Coeff: -0.704D-01 0.577D+00 0.494D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.57D-07 MaxDP=3.26D-05 DE= 2.04D-08 OVMax= 9.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223859520172 Delta-E= -0.000000095838 Rises=F Damp=F + DIIS: error= 3.88D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223859520172 IErMin= 4 ErrMin= 3.88D-06 + ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Coeff: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=6.14D-06 DE=-9.58D-08 OVMax= 1.21D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223859521616 Delta-E= -0.000000001445 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223859521616 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Coeff: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=3.64D-06 DE=-1.44D-09 OVMax= 8.32D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223859522011 Delta-E= -0.000000000395 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223859522011 IErMin= 6 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 2.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Coeff: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.15D-08 MaxDP=1.14D-06 DE=-3.95D-10 OVMax= 3.20D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223859522057 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223859522057 IErMin= 7 ErrMin= 1.87D-07 + ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=5.55D-07 DE=-4.54D-11 OVMax= 1.46D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223859522065 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223859522065 IErMin= 8 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff-Com: 0.272D+00 0.784D+00 + Coeff: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff: 0.272D+00 0.784D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=3.73D-07 DE=-8.07D-12 OVMax= 8.47D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223859522071 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223859522071 IErMin= 9 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff-Com: -0.303D-02 0.286D+00 0.785D+00 + Coeff: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff: -0.303D-02 0.286D+00 0.785D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.45D-09 MaxDP=1.85D-07 DE=-6.37D-12 OVMax= 2.96D-07 + + SCF Done: E(RwB97XD) = -353.223859522 A.U. after 14 cycles + NFock= 14 Conv=0.44D-08 -V/T= 2.0044 + KE= 3.516797744297D+02 PE=-1.258373719084D+03 EE= 3.386368001988D+02 + Leave Link 502 at Mon Aug 5 14:35:47 2024, MaxMem= 4294967296 cpu: 222.4 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 145.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87546249D+00 1.17320019D+00-2.62334919D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030137538 -0.006676742 -0.012863864 + 2 6 0.025517181 0.000678060 0.010902093 + 3 8 0.000280495 0.011283524 0.000096324 + 4 7 0.000379020 0.001074486 0.000159715 + 5 7 0.027312021 0.003801002 0.011662516 + 6 8 -0.031157553 -0.014237993 -0.013283948 + 7 1 0.007806374 0.004077664 0.003327164 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031157553 RMS 0.014396631 + Leave Link 716 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036721702 RMS 0.013402253 + Search for a local minimum. + Step number 12 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13402D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.41282 + R2 0.02073 0.52192 + R3 0.00820 0.02729 0.21191 + R4 0.03009 0.00934 0.01095 0.36593 + R5 -0.02647 -0.00339 -0.02216 -0.00914 0.48310 + R6 0.03244 -0.02699 0.00778 0.14969 -0.02188 + A1 0.09158 0.07841 0.05550 0.02579 -0.02475 + A2 0.11189 -0.00416 -0.02556 -0.01533 -0.02711 + A3 -0.05933 0.00575 0.04320 -0.00832 0.01218 + A4 -0.05257 -0.00159 -0.01764 0.02365 0.01493 + A5 0.10816 0.01336 -0.10108 0.10492 -0.02030 + A6 -0.06082 -0.00676 0.02724 0.01380 0.00706 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75233 + A1 -0.00050 0.40370 + A2 0.00053 0.11354 0.19417 + A3 -0.00158 -0.04271 -0.09974 0.11640 + A4 0.00105 -0.07083 -0.09443 -0.01666 0.11109 + A5 0.11070 0.09062 -0.00842 -0.01096 0.01939 + A6 -0.02051 0.02977 0.03038 -0.01782 -0.01257 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46625 + A6 0.02428 0.11648 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99989. + Iteration 1 RMS(Cart)= 0.04609917 RMS(Int)= 0.00059090 + Iteration 2 RMS(Cart)= 0.00094560 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20197 -0.03340 -0.02761 0.00000 -0.02761 2.17436 + R2 2.47109 -0.00679 -0.01859 0.00000 -0.01859 2.45250 + R3 2.70894 -0.00705 -0.03127 0.00000 -0.03127 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92204 -0.00941 -0.02084 0.00000 -0.02084 1.90120 + R6 2.31031 -0.03672 -0.04787 0.00000 -0.04787 2.26243 + A1 2.05124 0.01357 0.03807 0.00000 0.03807 2.08931 + A2 2.25001 0.00760 0.01743 0.00000 0.01743 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10807 -0.00354 -0.00957 0.00000 -0.00957 2.09850 + A5 2.05698 0.00239 0.01179 0.00000 0.01179 2.06877 + A6 3.34429 0.00389 -0.00124 0.00000 -0.00124 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036722 0.000015 NO + RMS Force 0.013402 0.000010 NO + Maximum Displacement 0.101113 0.000060 NO + RMS Displacement 0.045729 0.000040 NO + Predicted change in Energy=-3.044964D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226255 -0.515628 0.856008 + 2 6 0 1.175427 -0.651030 0.407272 + 3 8 0 0.042062 -1.058555 -0.076166 + 4 7 0 -0.925680 -0.110600 -0.491660 + 5 7 0 -0.881210 1.193916 -0.475378 + 6 8 0 0.104835 1.727285 -0.055153 + 7 1 0 -1.741687 -0.585388 -0.839350 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788334 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218897 2.648847 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173000 1.997022 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273286 0.000000 + 2 6 0 -1.152694 0.586790 0.000000 + 3 8 0 0.000000 1.183114 0.000000 + 4 7 0 1.189203 0.412677 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578411 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632240 3.2672987 2.2906536 + Leave Link 202 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857275116 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826971 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842448145 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004599 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-04 + Max alpha theta= 1.286 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 4.3 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772692 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772692 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.412 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888250 Delta-E= 0.000004884441 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888250 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925773 Delta-E= -0.000000037522 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-01 0.102D+01 + Coeff: -0.188D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925754 Delta-E= 0.000000000019 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.90D-06 DE= 1.91D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926865 Delta-E= -0.000000001111 Rises=F Damp=F + DIIS: error= 9.67D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926865 IErMin= 4 ErrMin= 9.67D-07 + ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Coeff: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.50D-08 MaxDP=1.18D-06 DE=-1.11D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926929 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 4.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926929 IErMin= 5 ErrMin= 4.08D-07 + ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.42D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.95D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926938 IErMin= 6 ErrMin= 6.95D-08 + ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.52D-09 MaxDP=1.78D-07 DE=-9.09D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147351015D+02 PE=-1.260183842481D+03 EE= 3.393589366380D+02 + Leave Link 502 at Mon Aug 5 14:36:10 2024, MaxMem= 4294967296 cpu: 184.1 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 14.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 145.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466912D+00 1.12209143D+00-1.84711683D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167262 -0.000094035 -0.000071275 + 2 6 0.000131989 0.000332167 0.000055706 + 3 8 0.000055259 -0.000307266 0.000024253 + 4 7 -0.000049458 0.000336866 -0.000021836 + 5 7 0.000170767 -0.000081959 0.000073140 + 6 8 -0.000199668 -0.000219961 -0.000084859 + 7 1 0.000058372 0.000034188 0.000024871 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336866 RMS 0.000158728 + Leave Link 716 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375169 RMS 0.000168067 + Search for a local minimum. + Step number 13 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16807D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43170 + R2 0.01988 0.52198 + R3 0.01157 0.02745 0.21444 + R4 0.03169 0.00906 0.01099 0.36508 + R5 -0.02882 -0.00327 -0.02235 -0.00951 0.48340 + R6 0.03388 -0.02778 0.00636 0.14738 -0.02261 + A1 0.09960 0.07760 0.05643 0.02436 -0.02609 + A2 0.12090 -0.00480 -0.02376 -0.01617 -0.02842 + A3 -0.06455 0.00600 0.04181 -0.00813 0.01285 + A4 -0.05635 -0.00120 -0.01806 0.02431 0.01557 + A5 0.11708 0.01274 -0.09926 0.10414 -0.02158 + A6 -0.06330 -0.00646 0.02717 0.01427 0.00751 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.74693 + A1 -0.00519 0.40252 + A2 -0.00312 0.11389 0.19599 + A3 -0.00008 -0.04358 -0.10137 0.11763 + A4 0.00320 -0.07031 -0.09462 -0.01625 0.11087 + A5 0.10725 0.09112 -0.00651 -0.01263 0.01914 + A6 -0.01912 0.03018 0.03039 -0.01764 -0.01275 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46824 + A6 0.02424 0.11635 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06512 0.10068 + Eigenvalues --- 0.11560 0.13710 0.23855 0.30973 0.41677 + Eigenvalues --- 0.47663 0.49190 0.59291 0.84197 1.48884 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.59D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.37D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.78D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.16D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653124 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154575 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.801591D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226477 -0.517530 0.856108 + 2 6 0 1.175689 -0.651197 0.407384 + 3 8 0 0.042143 -1.056833 -0.076135 + 4 7 0 -0.925166 -0.110636 -0.491440 + 5 7 0 -0.881820 1.193806 -0.475639 + 6 8 0 0.103385 1.727748 -0.055773 + 7 1 0 -1.740707 -0.585358 -0.838931 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435414 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789952 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221851 2.650232 2.785329 2.151135 1.196666 + 7 H 4.314662 3.172223 1.995670 1.005593 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.46D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586935 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882807 0.000000 + 6 8 0 0.374614 -1.578602 0.000000 + 7 1 0 1.989206 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761743 3.2645383 2.2904509 + Leave Link 202 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396748045 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822295 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381925750 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:21 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918154839 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918154839 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922671069 Delta-E= -0.000004516230 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922671069 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922889818 Delta-E= -0.000000218750 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922889818 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922937470 Delta-E= -0.000000047652 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922937470 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922957762 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922957762 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922959893 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922959893 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922960167 Delta-E= -0.000000000274 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922960167 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.74D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922960214 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922960214 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.71D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922960217 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922960217 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.326D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.326D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.18D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922960 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221295596D+02 PE=-1.260293444919D+03 EE= 3.394071998240D+02 + Leave Link 502 at Mon Aug 5 14:36:33 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 140.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304469D+00 1.12209930D+00-6.06537505D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359967 0.000005872 0.000153802 + 2 6 -0.000163073 0.000513935 -0.000070753 + 3 8 0.000175645 -0.001047052 0.000077237 + 4 7 -0.000206429 0.000701333 -0.000089670 + 5 7 -0.000531457 -0.000163251 -0.000226752 + 6 8 0.000628445 0.000189965 0.000268139 + 7 1 -0.000263097 -0.000200802 -0.000112003 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001047052 RMS 0.000384842 + Leave Link 716 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907196 RMS 0.000381339 + Search for a local minimum. + Step number 14 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38134D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 13 14 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.39520 + R2 0.02524 0.52559 + R3 0.01271 0.03912 0.25037 + R4 0.02527 0.01407 0.02335 0.36790 + R5 -0.01848 -0.00024 -0.01092 -0.00359 0.48513 + R6 0.02264 -0.01705 0.02905 0.15263 -0.00931 + A1 0.05741 0.08553 0.06835 0.01958 -0.01219 + A2 0.08615 0.00446 -0.00498 -0.01698 -0.01456 + A3 -0.04800 0.00052 0.02934 -0.00897 0.00524 + A4 -0.03815 -0.00498 -0.02436 0.02596 0.00932 + A5 0.08520 0.02183 -0.08030 0.10400 -0.00837 + A6 -0.05371 -0.00864 0.02306 0.01483 0.00427 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76060 + A1 -0.02205 0.35526 + A2 -0.01135 0.08005 0.17429 + A3 0.00178 -0.02907 -0.09323 0.11514 + A4 0.00957 -0.05098 -0.08106 -0.02191 0.10297 + A5 0.10126 0.06128 -0.02518 -0.00590 0.03108 + A6 -0.01672 0.03841 0.03600 -0.01983 -0.01617 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45222 + A6 0.02929 0.11463 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07943 0.10068 + Eigenvalues --- 0.11536 0.14830 0.23813 0.30682 0.38950 + Eigenvalues --- 0.47041 0.48752 0.58725 0.85350 1.42309 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A5 R3 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.23D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -2.80D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -4.22D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.04D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646651 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.924074D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226698 -0.519428 0.856206 + 2 6 0 1.175949 -0.651363 0.407495 + 3 8 0 0.042224 -1.055115 -0.076104 + 4 7 0 -0.924653 -0.110672 -0.491221 + 5 7 0 -0.882428 1.193695 -0.475898 + 6 8 0 0.101939 1.728209 -0.056392 + 7 1 0 -1.739728 -0.585326 -0.838513 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224795 2.651612 2.784034 2.150453 1.196106 + 7 H 4.313810 3.171446 1.994322 1.005114 2.007826 + 6 7 + 6 O 0.000000 + 7 H 3.058740 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261242 0.277023 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376040 -1.578792 0.000000 + 7 1 0 1.987975 1.020738 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891373 3.2617887 2.2902484 + Leave Link 202 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935611626 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920794031 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910236111 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910236111 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914738889 Delta-E= -0.000004502778 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914738889 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914956343 Delta-E= -0.000000217454 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914956343 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915004357 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915004357 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915024576 Delta-E= -0.000000020219 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915024576 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915026684 Delta-E= -0.000000002108 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915026684 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915026973 Delta-E= -0.000000000289 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915026973 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.89D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915027009 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915027009 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.62D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915027019 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915027019 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-9.21D-12 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915027 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295202260D+02 PE=-1.260402921774D+03 EE= 3.394554071182D+02 + Leave Link 502 at Mon Aug 5 14:36:56 2024, MaxMem= 4294967296 cpu: 192.3 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 141.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142492D+00 1.12210229D+00-1.38557236D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000884185 0.000103417 0.000377597 + 2 6 -0.000455489 0.000695274 -0.000196081 + 3 8 0.000300929 -0.001787895 0.000132316 + 4 7 -0.000364307 0.001070865 -0.000157902 + 5 7 -0.001234421 -0.000246837 -0.000526954 + 6 8 0.001455887 0.000602545 0.000620845 + 7 1 -0.000586784 -0.000437368 -0.000249821 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787895 RMS 0.000743286 + Leave Link 716 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691494 RMS 0.000740656 + Search for a local minimum. + Step number 15 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74066D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.42388 + R2 0.02562 0.52542 + R3 0.02642 0.03817 0.24624 + R4 0.03231 0.01370 0.02361 0.36832 + R5 -0.02140 -0.00025 -0.01175 -0.00431 0.48544 + R6 0.03258 -0.01709 0.03391 0.15419 -0.01040 + A1 0.08491 0.08408 0.06552 0.02142 -0.01461 + A2 0.11346 0.00291 -0.00793 -0.01516 -0.01705 + A3 -0.06295 0.00140 0.03130 -0.00994 0.00659 + A4 -0.05051 -0.00432 -0.02337 0.02510 0.01045 + A5 0.11120 0.02046 -0.08218 0.10593 -0.01076 + A6 -0.06055 -0.00830 0.02273 0.01425 0.00500 + A7 -0.00001 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76267 + A1 -0.01390 0.35863 + A2 -0.00327 0.08360 0.17786 + A3 -0.00278 -0.03070 -0.09481 0.11576 + A4 0.00605 -0.05290 -0.08305 -0.02096 0.10400 + A5 0.10890 0.06577 -0.02068 -0.00804 0.02872 + A6 -0.01836 0.03614 0.03372 -0.01862 -0.01510 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45750 + A6 0.02696 0.11537 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747303 RMS(Int)= 0.00053440 + Iteration 2 RMS(Cart)= 0.00156637 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 7.02D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02014 0.02014 2.47112 + R3 2.67191 0.00126 0.00000 0.03711 0.03711 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04240 -0.04240 2.05116 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108433 0.000060 NO + RMS Displacement 0.048676 0.000040 NO + Predicted change in Energy=-2.069655D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222906 -0.462047 0.854466 + 2 6 0 1.163079 -0.634461 0.401961 + 3 8 0 0.033666 -1.084362 -0.079700 + 4 7 0 -0.939794 -0.118580 -0.497674 + 5 7 0 -0.866499 1.189950 -0.469084 + 6 8 0 0.157574 1.695302 -0.032551 + 7 1 0 -1.770931 -0.585800 -0.851845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165213 0.000000 + 3 O 2.460227 1.307663 0.000000 + 4 N 3.456722 2.344686 1.433549 0.000000 + 5 N 3.745037 2.864678 2.476775 1.310893 0.000000 + 6 O 3.115534 2.574420 2.782824 2.170420 1.222565 + 7 H 4.344830 3.191052 2.025177 1.017114 2.029235 + 6 7 + 6 O 0.000000 + 7 H 3.097386 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243678 0.200103 0.000000 + 2 6 0 -1.135977 0.561654 0.000000 + 3 8 0 0.000000 1.209372 0.000000 + 4 7 0 1.205183 0.433101 0.000000 + 5 7 0 1.345130 -0.870301 0.000000 + 6 8 0 0.331376 -1.553651 0.000000 + 7 1 0 2.018412 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926566 3.3742376 2.3167851 + Leave Link 202 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8358509020 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708379 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8343800641 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410325256512 + Leave Link 401 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220413785535 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220413785535 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683786119 Delta-E= -0.003270000584 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683786119 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854234699 Delta-E= -0.000170448580 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854234699 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223873038290 Delta-E= -0.000018803592 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223873038290 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.972D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.42D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223875064359 Delta-E= -0.000002026069 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223875064359 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.122D-02 0.487D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.121D-02 0.486D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857800607 Delta-E= 0.000017263752 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857800607 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858173714 Delta-E= -0.000000373108 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858153476 Delta-E= 0.000000020239 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858250403 Delta-E= -0.000000096928 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858250403 IErMin= 4 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.69D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858251872 Delta-E= -0.000000001469 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858251872 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858252273 Delta-E= -0.000000000401 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858252273 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-4.01D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858252322 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858252322 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.90D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858252332 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858252332 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.05D-11 OVMax= 8.56D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858252330 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.223858252332 IErMin= 9 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.262D-02 0.290D+00 0.781D+00 + Coeff: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.262D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.46D-09 MaxDP=1.86D-07 DE= 1.82D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858252 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797774756D+02 PE=-1.258376054644D+03 EE= 3.386380388523D+02 + Leave Link 502 at Mon Aug 5 14:37:20 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:29 2024, MaxMem= 4294967296 cpu: 138.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87552842D+00 1.17317447D+00-2.47091169D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030098580 -0.006673645 -0.012847223 + 2 6 0.025473953 0.000663097 0.010883652 + 3 8 0.000276936 0.011307542 0.000094753 + 4 7 0.000375830 0.001054624 0.000158393 + 5 7 0.027318219 0.003795097 0.011665177 + 6 8 -0.031164004 -0.014229788 -0.013286722 + 7 1 0.007817646 0.004083072 0.003331970 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164004 RMS 0.014389854 + Leave Link 716 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724756 RMS 0.013400182 + Search for a local minimum. + Step number 16 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43613 + R2 0.01820 0.52313 + R3 0.01147 0.03192 0.23462 + R4 0.02634 0.00982 0.01474 0.36276 + R5 -0.02975 -0.00232 -0.01906 -0.00835 0.48408 + R6 0.01380 -0.02734 0.00736 0.13894 -0.02009 + A1 0.08320 0.07955 0.06627 0.01737 -0.02266 + A2 0.11132 -0.00226 -0.01039 -0.02023 -0.02527 + A3 -0.06149 0.00425 0.03274 -0.00716 0.01110 + A4 -0.04982 -0.00199 -0.02235 0.02739 0.01417 + A5 0.10920 0.01500 -0.08680 0.10030 -0.01882 + A6 -0.06097 -0.00650 0.02598 0.01633 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.72207 + A1 -0.03146 0.37991 + A2 -0.02270 0.10041 0.19059 + A3 0.00792 -0.03990 -0.10174 0.11952 + A4 0.01478 -0.06051 -0.08885 -0.01778 0.10663 + A5 0.08884 0.07869 -0.01132 -0.01312 0.02444 + A6 -0.01232 0.03614 0.03420 -0.01888 -0.01532 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46397 + A6 0.02776 0.11487 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99999. + Iteration 1 RMS(Cart)= 0.04617118 RMS(Int)= 0.00059293 + Iteration 2 RMS(Cart)= 0.00094825 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03336 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47112 -0.00679 -0.01862 0.00000 -0.01862 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05116 0.01359 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101274 0.000060 NO + RMS Displacement 0.045800 0.000040 NO + Predicted change in Energy=-3.039991D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226252 -0.515639 0.856007 + 2 6 0 1.175424 -0.651037 0.407270 + 3 8 0 0.042057 -1.058555 -0.076168 + 4 7 0 -0.925681 -0.110595 -0.491660 + 5 7 0 -0.881205 1.193921 -0.475376 + 6 8 0 0.104843 1.727284 -0.055150 + 7 1 0 -1.741690 -0.585378 -0.839351 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189203 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632205 3.2672999 2.2906539 + Leave Link 202 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857165244 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826970 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842338275 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.20D-05 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 4.1 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772685 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772685 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888266 Delta-E= 0.000004884419 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888266 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925787 Delta-E= -0.000000037521 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925769 Delta-E= 0.000000000017 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 1.73D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926887 Delta-E= -0.000000001118 Rises=F Damp=F + DIIS: error= 9.59D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926887 IErMin= 4 ErrMin= 9.59D-07 + ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.18D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000068 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.84D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.02D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147321467D+02 PE=-1.260183819115D+03 EE= 3.393589272136D+02 + Leave Link 502 at Mon Aug 5 14:37:41 2024, MaxMem= 4294967296 cpu: 177.7 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 16.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 152.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466958D+00 1.12209208D+00-3.03068803D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167642 -0.000094101 -0.000071437 + 2 6 0.000132307 0.000332159 0.000055842 + 3 8 0.000055261 -0.000307126 0.000024253 + 4 7 -0.000049451 0.000336874 -0.000021833 + 5 7 0.000171123 -0.000081885 0.000073292 + 6 8 -0.000200067 -0.000220159 -0.000085029 + 7 1 0.000058468 0.000034239 0.000024912 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158818 + Leave Link 716 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375011 RMS 0.000168128 + Search for a local minimum. + Step number 17 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.45883 + R2 0.01744 0.52315 + R3 0.01646 0.03190 0.23670 + R4 0.02904 0.00947 0.01487 0.36204 + R5 -0.03232 -0.00225 -0.01958 -0.00887 0.48434 + R6 0.01665 -0.02809 0.00680 0.13685 -0.02089 + A1 0.09417 0.07873 0.06823 0.01648 -0.02426 + A2 0.12336 -0.00298 -0.00796 -0.02057 -0.02692 + A3 -0.06838 0.00457 0.03111 -0.00724 0.01198 + A4 -0.05499 -0.00159 -0.02315 0.02781 0.01495 + A5 0.12123 0.01428 -0.08444 0.10004 -0.02047 + A6 -0.06435 -0.00616 0.02579 0.01667 0.00771 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.71637 + A1 -0.03563 0.38048 + A2 -0.02551 0.10262 0.19420 + A3 0.00885 -0.04184 -0.10435 0.12125 + A4 0.01667 -0.06078 -0.08986 -0.01691 0.10676 + A5 0.08632 0.08111 -0.00760 -0.01574 0.02335 + A6 -0.01112 0.03608 0.03373 -0.01845 -0.01528 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46778 + A6 0.02723 0.11488 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07825 0.10068 + Eigenvalues --- 0.11492 0.14436 0.23837 0.30894 0.40395 + Eigenvalues --- 0.47721 0.49162 0.59063 0.80756 1.51098 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 R3 A2 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.19D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.94D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -7.49D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 3.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.840604D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226475 -0.517542 0.856107 + 2 6 0 1.175686 -0.651203 0.407382 + 3 8 0 0.042138 -1.056834 -0.076137 + 4 7 0 -0.925167 -0.110631 -0.491440 + 5 7 0 -0.881814 1.193811 -0.475636 + 6 8 0 0.103394 1.727748 -0.055770 + 7 1 0 -1.740710 -0.585348 -0.838933 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645394 2.2904511 + Leave Link 202 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396620670 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381798376 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156567 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156567 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672681 Delta-E= -0.000004516113 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672681 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891429 Delta-E= -0.000000218748 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891429 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939065 Delta-E= -0.000000047636 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939065 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959353 Delta-E= -0.000000020288 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959353 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961495 Delta-E= -0.000000002142 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961495 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961768 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961768 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.73D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961816 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961816 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.79D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961819 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961819 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.75D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221265947D+02 PE=-1.260293418137D+03 EE= 3.394071887425D+02 + Leave Link 502 at Mon Aug 5 14:38:05 2024, MaxMem= 4294967296 cpu: 193.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 15.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304516D+00 1.12209989D+00-1.99118851D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359610 0.000005807 0.000153649 + 2 6 -0.000162782 0.000513922 -0.000070629 + 3 8 0.000175637 -0.001046896 0.000077233 + 4 7 -0.000206415 0.000701326 -0.000089664 + 5 7 -0.000531105 -0.000163177 -0.000226601 + 6 8 0.000628051 0.000189762 0.000267971 + 7 1 -0.000262996 -0.000200744 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046896 RMS 0.000384719 + Leave Link 716 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907038 RMS 0.000381210 + Search for a local minimum. + Step number 18 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38121D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 15 16 13 17 + 18 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43497 + R2 0.02241 0.52553 + R3 0.02084 0.03908 0.25901 + R4 0.02663 0.01297 0.02343 0.36445 + R5 -0.02428 -0.00019 -0.01278 -0.00485 0.48571 + R6 0.01378 -0.01989 0.02386 0.14200 -0.01100 + A1 0.06942 0.08354 0.07830 0.01416 -0.01645 + A2 0.10348 0.00272 0.00582 -0.02029 -0.01894 + A3 -0.05918 0.00123 0.02244 -0.00821 0.00763 + A4 -0.04430 -0.00396 -0.02826 0.02849 0.01131 + A5 0.10305 0.02002 -0.07064 0.10080 -0.01267 + A6 -0.05848 -0.00773 0.02250 0.01673 0.00554 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73039 + A1 -0.04643 0.35728 + A2 -0.02989 0.08707 0.18548 + A3 0.00939 -0.03583 -0.10183 0.12103 + A4 0.02050 -0.05123 -0.08365 -0.01920 0.10285 + A5 0.08378 0.06740 -0.01498 -0.01381 0.02879 + A6 -0.01016 0.04051 0.03651 -0.01940 -0.01711 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46160 + A6 0.02972 0.11392 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08427 0.10068 + Eigenvalues --- 0.11498 0.15206 0.23759 0.30482 0.39836 + Eigenvalues --- 0.47598 0.48953 0.59236 0.82085 1.47139 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 R3 A4 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.84D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.40D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.56D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -6.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922522D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226696 -0.519439 0.856205 + 2 6 0 1.175946 -0.651369 0.407494 + 3 8 0 0.042219 -1.055115 -0.076106 + 4 7 0 -0.924654 -0.110667 -0.491221 + 5 7 0 -0.882423 1.193700 -0.475896 + 6 8 0 0.101948 1.728208 -0.056389 + 7 1 0 -1.739731 -0.585316 -0.838514 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464136 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891332 3.2617898 2.2902486 + Leave Link 202 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935465588 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817596 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920647992 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239465 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239465 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742057 Delta-E= -0.000004502592 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742057 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959497 Delta-E= -0.000000217440 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959497 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007512 Delta-E= -0.000000048015 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007512 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027721 Delta-E= -0.000000020209 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027721 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915029844 Delta-E= -0.000000002123 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915029844 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030117 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030117 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.73D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030158 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030158 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.05D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030168 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030168 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.03D-11 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295173828D+02 PE=-1.260402891455D+03 EE= 3.394553942427D+02 + Leave Link 502 at Mon Aug 5 14:38:28 2024, MaxMem= 4294967296 cpu: 193.7 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 13.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 140.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142530D+00 1.12210279D+00 2.54130073D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883891 0.000103355 0.000377472 + 2 6 -0.000455265 0.000695259 -0.000195985 + 3 8 0.000300915 -0.001787729 0.000132310 + 4 7 -0.000364290 0.001070848 -0.000157895 + 5 7 -0.001234089 -0.000246772 -0.000526812 + 6 8 0.001455515 0.000602344 0.000620686 + 7 1 -0.000586678 -0.000437304 -0.000249776 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787729 RMS 0.000743149 + Leave Link 716 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691044 RMS 0.000740517 + Search for a local minimum. + Step number 19 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74052D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 1 6 7 + 8 5 10 11 12 + 14 15 16 18 19 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.47105 + R2 0.02220 0.52539 + R3 0.03224 0.03830 0.25596 + R4 0.03426 0.01250 0.02342 0.36477 + R5 -0.02774 -0.00018 -0.01352 -0.00566 0.48605 + R6 0.02688 -0.02040 0.02703 0.14332 -0.01242 + A1 0.09647 0.08198 0.07571 0.01559 -0.01899 + A2 0.13012 0.00114 0.00333 -0.01880 -0.02151 + A3 -0.07345 0.00209 0.02397 -0.00901 0.00900 + A4 -0.05667 -0.00324 -0.02730 0.02781 0.01251 + A5 0.12897 0.01858 -0.07225 0.10248 -0.01517 + A6 -0.06598 -0.00731 0.02242 0.01618 0.00635 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73260 + A1 -0.04004 0.35999 + A2 -0.02342 0.09030 0.18901 + A3 0.00577 -0.03746 -0.10355 0.12183 + A4 0.01765 -0.05284 -0.08546 -0.01828 0.10374 + A5 0.09022 0.07161 -0.01053 -0.01605 0.02658 + A6 -0.01178 0.03849 0.03444 -0.01830 -0.01614 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46685 + A6 0.02751 0.11467 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747911 RMS(Int)= 0.00053457 + Iteration 2 RMS(Cart)= 0.00156675 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048682 0.000040 NO + Predicted change in Energy=-2.088227D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222901 -0.462051 0.854464 + 2 6 0 1.163075 -0.634464 0.401959 + 3 8 0 0.033661 -1.084366 -0.079702 + 4 7 0 -0.939796 -0.118575 -0.497675 + 5 7 0 -0.866490 1.189954 -0.469080 + 6 8 0 0.157588 1.695293 -0.032545 + 7 1 0 -1.770937 -0.585790 -0.851848 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165212 0.000000 + 3 O 2.460227 1.307664 0.000000 + 4 N 3.456720 2.344685 1.433553 0.000000 + 5 N 3.745027 2.864672 2.476776 1.310893 0.000000 + 6 O 3.115516 2.574406 2.782820 2.170418 1.222565 + 7 H 4.344831 3.191054 2.025181 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243673 0.200094 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209376 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331369 -1.553645 0.000000 + 7 1 0 2.018416 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926420 3.3742582 2.3167933 + Leave Link 202 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359617666 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708350 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8344909317 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004626 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410325726633 + Leave Link 401 at Mon Aug 5 14:38:39 2024, MaxMem= 4294967296 cpu: 6.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412862353 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412862353 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683591019 Delta-E= -0.003270728666 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683591019 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854074228 Delta-E= -0.000170483210 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854074228 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872879368 Delta-E= -0.000018805139 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872879368 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874906687 Delta-E= -0.000002027319 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874906687 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.120D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.120D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857636033 Delta-E= 0.000017270654 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857636033 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858009333 Delta-E= -0.000000373300 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223857989098 Delta-E= 0.000000020235 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858086124 Delta-E= -0.000000097027 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858086124 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858087606 Delta-E= -0.000000001481 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858087606 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.48D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858088002 Delta-E= -0.000000000396 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858088002 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.96D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858088042 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858088042 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.00D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858088056 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858088056 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.46D-11 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858088058 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858088058 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.257D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.257D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-2.27D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858088 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797752634D+02 PE=-1.258376286085D+03 EE= 3.386381618022D+02 + Leave Link 502 at Mon Aug 5 14:38:52 2024, MaxMem= 4294967296 cpu: 217.8 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 144.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553538D+00 1.17317283D+00-4.29619451D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030096774 -0.006673518 -0.012846452 + 2 6 0.025471861 0.000661904 0.010882761 + 3 8 0.000276649 0.011309688 0.000094626 + 4 7 0.000375523 0.001052738 0.000158266 + 5 7 0.027318805 0.003794521 0.011665428 + 6 8 -0.031164616 -0.014228780 -0.013286985 + 7 1 0.007818552 0.004083447 0.003332356 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164616 RMS 0.014389616 + Leave Link 716 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724955 RMS 0.013400250 + Search for a local minimum. + Step number 20 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 1 6 7 8 + 5 10 11 12 14 + 15 16 18 19 20 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48571 + R2 0.01644 0.52368 + R3 0.02397 0.03405 0.24923 + R4 0.03054 0.00957 0.01760 0.36055 + R5 -0.03523 -0.00180 -0.01873 -0.00889 0.48489 + R6 0.01338 -0.02853 0.00859 0.13121 -0.02072 + A1 0.10230 0.07907 0.07753 0.01344 -0.02452 + A2 0.13490 -0.00223 0.00324 -0.02162 -0.02726 + A3 -0.07591 0.00390 0.02395 -0.00757 0.01212 + A4 -0.05900 -0.00168 -0.02719 0.02919 0.01514 + A5 0.13319 0.01492 -0.07386 0.09912 -0.02095 + A6 -0.06707 -0.00597 0.02435 0.01774 0.00805 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69900 + A1 -0.05026 0.37472 + A2 -0.03530 0.10274 0.19932 + A3 0.01210 -0.04448 -0.10937 0.12509 + A4 0.02320 -0.05826 -0.08995 -0.01572 0.10567 + A5 0.07735 0.08176 -0.00229 -0.02073 0.02302 + A6 -0.00702 0.03810 0.03430 -0.01815 -0.01615 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47325 + A6 0.02764 0.11431 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617812 RMS(Int)= 0.00059313 + Iteration 2 RMS(Cart)= 0.00094850 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47113 -0.00679 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101290 0.000060 NO + RMS Displacement 0.045807 0.000040 NO + Predicted change in Energy=-3.039609D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226250 -0.515651 0.856006 + 2 6 0 1.175421 -0.651043 0.407269 + 3 8 0 0.042052 -1.058555 -0.076170 + 4 7 0 -0.925681 -0.110590 -0.491660 + 5 7 0 -0.881199 1.193926 -0.475374 + 6 8 0 0.104851 1.727284 -0.055146 + 7 1 0 -1.741693 -0.585369 -0.839352 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632202 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857155306 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842328336 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.08D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772682 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772682 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888268 Delta-E= 0.000004884413 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888268 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925785 Delta-E= -0.000000037516 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925762 Delta-E= 0.000000000022 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.24D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.13D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.59D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926964 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926964 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-8.98D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318792D+02 PE=-1.260183817001D+03 EE= 3.393589263609D+02 + Leave Link 502 at Mon Aug 5 14:39:14 2024, MaxMem= 4294967296 cpu: 176.1 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 13.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 139.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209214D+00 1.10842734D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167677 -0.000094106 -0.000071452 + 2 6 0.000132337 0.000332158 0.000055855 + 3 8 0.000055259 -0.000307114 0.000024253 + 4 7 -0.000049448 0.000336874 -0.000021832 + 5 7 0.000171155 -0.000081879 0.000073305 + 6 8 -0.000200104 -0.000220176 -0.000085045 + 7 1 0.000058477 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158826 + Leave Link 716 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374996 RMS 0.000168134 + Search for a local minimum. + Step number 21 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 6 7 8 5 + 10 11 12 14 15 + 16 18 19 20 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.51434 + R2 0.01608 0.52349 + R3 0.03162 0.03338 0.24958 + R4 0.03513 0.00900 0.01741 0.35990 + R5 -0.03825 -0.00191 -0.01995 -0.00975 0.48511 + R6 0.02159 -0.02980 0.00748 0.12942 -0.02245 + A1 0.12082 0.07761 0.07900 0.01321 -0.02738 + A2 0.15323 -0.00351 0.00514 -0.02142 -0.02996 + A3 -0.08595 0.00453 0.02269 -0.00790 0.01354 + A4 -0.06728 -0.00102 -0.02783 0.02932 0.01642 + A5 0.15092 0.01373 -0.07186 0.09942 -0.02353 + A6 -0.07161 -0.00559 0.02401 0.01788 0.00876 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69442 + A1 -0.05214 0.37921 + A2 -0.03626 0.10813 0.20549 + A3 0.01214 -0.04793 -0.11318 0.12737 + A4 0.02412 -0.06020 -0.09231 -0.01419 0.10651 + A5 0.07667 0.08724 0.00392 -0.02453 0.02061 + A6 -0.00634 0.03719 0.03311 -0.01736 -0.01575 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47946 + A6 0.02643 0.11449 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08398 0.10068 + Eigenvalues --- 0.11461 0.14922 0.23794 0.30754 0.40140 + Eigenvalues --- 0.47939 0.49530 0.59202 0.78713 1.59085 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 A4 A5 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.09D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.94D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 2.86D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.42D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154570 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.858748D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226473 -0.517554 0.856106 + 2 6 0 1.175683 -0.651209 0.407381 + 3 8 0 0.042133 -1.056834 -0.076139 + 4 7 0 -0.925167 -0.110626 -0.491441 + 5 7 0 -0.881809 1.193816 -0.475634 + 6 8 0 0.103402 1.727747 -0.055766 + 7 1 0 -1.740713 -0.585339 -0.838934 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.47D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761708 3.2645395 2.2904512 + Leave Link 202 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396632692 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822293 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381810399 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 2.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156453 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156453 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672804 Delta-E= -0.000004516350 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672804 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891558 Delta-E= -0.000000218754 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891558 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939204 Delta-E= -0.000000047646 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939204 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959495 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959495 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961626 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961626 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961907 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961907 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.81D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961949 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961949 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.16D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961958 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961958 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-9.78D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263524D+02 PE=-1.260293420323D+03 EE= 3.394071899687D+02 + Leave Link 502 at Mon Aug 5 14:39:35 2024, MaxMem= 4294967296 cpu: 175.1 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 13.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 154.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304531D+00 1.12209995D+00-9.10086941D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359531 0.000005798 0.000153616 + 2 6 -0.000162699 0.000513922 -0.000070593 + 3 8 0.000175630 -0.001046891 0.000077230 + 4 7 -0.000206407 0.000701324 -0.000089660 + 5 7 -0.000531081 -0.000163160 -0.000226591 + 6 8 0.000628024 0.000189749 0.000267959 + 7 1 -0.000262999 -0.000200743 -0.000111961 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046891 RMS 0.000384707 + Leave Link 716 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907026 RMS 0.000381198 + Search for a local minimum. + Step number 22 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 8 5 11 + 12 9 15 16 13 + 19 20 17 21 22 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.50409 + R2 0.01946 0.52541 + R3 0.03359 0.03874 0.26689 + R4 0.03311 0.01172 0.02390 0.36161 + R5 -0.03270 -0.00016 -0.01510 -0.00663 0.48650 + R6 0.01918 -0.02312 0.02011 0.13306 -0.01417 + A1 0.09932 0.08093 0.08864 0.01087 -0.02246 + A2 0.13704 0.00045 0.01696 -0.02160 -0.02489 + A3 -0.07868 0.00222 0.01546 -0.00847 0.01082 + A4 -0.05836 -0.00268 -0.03242 0.03008 0.01408 + A5 0.13655 0.01775 -0.06035 0.09962 -0.01848 + A6 -0.06762 -0.00672 0.02150 0.01805 0.00725 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.70493 + A1 -0.06437 0.36572 + A2 -0.04243 0.09998 0.20206 + A3 0.01383 -0.04554 -0.11310 0.12821 + A4 0.02860 -0.05444 -0.08896 -0.01511 0.10408 + A5 0.07228 0.07972 0.00089 -0.02456 0.02367 + A6 -0.00519 0.04057 0.03512 -0.01798 -0.01715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47683 + A6 0.02824 0.11375 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08695 0.10068 + Eigenvalues --- 0.11482 0.15467 0.23713 0.30392 0.40543 + Eigenvalues --- 0.48032 0.49588 0.59808 0.79778 1.56510 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 A4 A2 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.88D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.54D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 7.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154192 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922436D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226694 -0.519451 0.856204 + 2 6 0 1.175943 -0.651375 0.407493 + 3 8 0 0.042214 -1.055115 -0.076108 + 4 7 0 -0.924654 -0.110662 -0.491221 + 5 7 0 -0.882417 1.193705 -0.475894 + 6 8 0 0.101956 1.728207 -0.056385 + 7 1 0 -1.739734 -0.585307 -0.838515 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891334 3.2617899 2.2902487 + Leave Link 202 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935476745 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920659150 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239642 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239642 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742273 Delta-E= -0.000004502631 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742273 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959721 Delta-E= -0.000000217447 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959721 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007735 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007735 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027946 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027946 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030064 Delta-E= -0.000000002118 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030064 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030341 Delta-E= -0.000000000278 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030341 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.78D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030385 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030385 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.40D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030395 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030395 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.00D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295171086D+02 PE=-1.260402893439D+03 EE= 3.394553953852D+02 + Leave Link 502 at Mon Aug 5 14:39:58 2024, MaxMem= 4294967296 cpu: 183.0 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 143.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142544D+00 1.12210289D+00-6.85630812D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883815 0.000103344 0.000377439 + 2 6 -0.000455184 0.000695261 -0.000195951 + 3 8 0.000300906 -0.001787728 0.000132306 + 4 7 -0.000364283 0.001070852 -0.000157892 + 5 7 -0.001234053 -0.000246748 -0.000526797 + 6 8 0.001455479 0.000602320 0.000620671 + 7 1 -0.000586680 -0.000437301 -0.000249777 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787728 RMS 0.000743133 + Leave Link 716 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001690999 RMS 0.000740503 + Search for a local minimum. + Step number 23 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 7 8 5 10 11 + 12 14 15 16 18 + 19 20 22 23 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49499 + R2 0.01912 0.52549 + R3 0.03312 0.03940 0.26980 + R4 0.02979 0.01184 0.02492 0.36098 + R5 -0.03237 -0.00012 -0.01464 -0.00644 0.48653 + R6 0.01150 -0.02320 0.02109 0.13076 -0.01380 + A1 0.09273 0.08155 0.09135 0.01025 -0.02189 + A2 0.13076 0.00103 0.01982 -0.02209 -0.02443 + A3 -0.07571 0.00189 0.01382 -0.00839 0.01059 + A4 -0.05505 -0.00292 -0.03363 0.03048 0.01383 + A5 0.13022 0.01828 -0.05767 0.09898 -0.01801 + A6 -0.06488 -0.00678 0.02093 0.01861 0.00714 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69867 + A1 -0.06838 0.36542 + A2 -0.04616 0.10046 0.20312 + A3 0.01545 -0.04629 -0.11410 0.12895 + A4 0.03071 -0.05417 -0.08902 -0.01486 0.10388 + A5 0.06846 0.07980 0.00149 -0.02530 0.02380 + A6 -0.00323 0.04123 0.03564 -0.01811 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47701 + A6 0.02889 0.11330 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747978 RMS(Int)= 0.00053459 + Iteration 2 RMS(Cart)= 0.00156679 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108449 0.000060 NO + RMS Displacement 0.048683 0.000040 NO + Predicted change in Energy=-2.114960D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222898 -0.462062 0.854463 + 2 6 0 1.163072 -0.634470 0.401958 + 3 8 0 0.033656 -1.084367 -0.079704 + 4 7 0 -0.939797 -0.118570 -0.497675 + 5 7 0 -0.866484 1.189959 -0.469078 + 6 8 0 0.157596 1.695292 -0.032541 + 7 1 0 -1.770940 -0.585780 -0.851849 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165211 0.000000 + 3 O 2.460226 1.307664 0.000000 + 4 N 3.456719 2.344685 1.433553 0.000000 + 5 N 3.745025 2.864671 2.476777 1.310893 0.000000 + 6 O 3.115513 2.574405 2.782821 2.170418 1.222565 + 7 H 4.344830 3.191054 2.025182 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243671 0.200093 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209377 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331368 -1.553645 0.000000 + 7 1 0 2.018417 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926386 3.3742608 2.3167943 + Leave Link 202 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359733205 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708351 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8345024854 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 + Petite list used in FoFCou. + Harris En= -340.410325757256 + Leave Link 401 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 6.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412802666 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412802666 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683606295 Delta-E= -0.003270803630 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683606295 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854092119 Delta-E= -0.000170485823 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854092119 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872897165 Delta-E= -0.000018805047 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872897165 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874924860 Delta-E= -0.000002027695 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874924860 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.119D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.119D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857653585 Delta-E= 0.000017271274 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857653585 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858026889 Delta-E= -0.000000373303 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858006659 Delta-E= 0.000000020229 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858103707 Delta-E= -0.000000097048 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858103707 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858105182 Delta-E= -0.000000001475 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858105182 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858105571 Delta-E= -0.000000000389 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858105571 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.89D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858105623 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858105623 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-5.14D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858105632 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858105632 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-9.44D-12 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858105637 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858105637 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.258D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.258D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-4.89D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858106 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797772392D+02 PE=-1.258376313503D+03 EE= 3.386381756729D+02 + Leave Link 502 at Mon Aug 5 14:40:23 2024, MaxMem= 4294967296 cpu: 221.4 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 147.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553535D+00 1.17317229D+00-6.25536724D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030095120 -0.006673119 -0.012845746 + 2 6 0.025470081 0.000661387 0.010882001 + 3 8 0.000276670 0.011309981 0.000094635 + 4 7 0.000375497 0.001052594 0.000158255 + 5 7 0.027318875 0.003794240 0.011665459 + 6 8 -0.031164796 -0.014228610 -0.013287063 + 7 1 0.007818794 0.004083527 0.003332459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164796 RMS 0.014389271 + Leave Link 716 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036725069 RMS 0.013400051 + Search for a local minimum. + Step number 24 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 5 10 11 12 + 14 15 16 18 19 + 20 22 23 24 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48558 + R2 0.01660 0.52475 + R3 0.02895 0.03841 0.26894 + R4 0.02621 0.01100 0.02381 0.35984 + R5 -0.03502 -0.00104 -0.01602 -0.00740 0.48541 + R6 -0.00153 -0.02674 0.01592 0.12613 -0.01787 + A1 0.09204 0.08254 0.09382 0.01071 -0.02088 + A2 0.12947 0.00166 0.02163 -0.02188 -0.02382 + A3 -0.07506 0.00157 0.01284 -0.00853 0.01031 + A4 -0.05441 -0.00323 -0.03447 0.03040 0.01351 + A5 0.12824 0.01858 -0.05649 0.09885 -0.01774 + A6 -0.06390 -0.00668 0.02102 0.01885 0.00719 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68074 + A1 -0.06655 0.36540 + A2 -0.04564 0.10069 0.20353 + A3 0.01515 -0.04661 -0.11448 0.12924 + A4 0.03049 -0.05408 -0.08905 -0.01476 0.10381 + A5 0.06769 0.07997 0.00178 -0.02559 0.02381 + A6 -0.00218 0.04160 0.03588 -0.01821 -0.01767 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02915 0.11323 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617886 RMS(Int)= 0.00059315 + Iteration 2 RMS(Cart)= 0.00094853 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02756 0.00000 -0.02756 2.17437 + R2 2.47113 -0.00680 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03673 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03816 0.00000 0.03816 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101291 0.000060 NO + RMS Displacement 0.045808 0.000040 NO + Predicted change in Energy=-3.039483D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226248 -0.515663 0.856005 + 2 6 0 1.175418 -0.651049 0.407268 + 3 8 0 0.042047 -1.058556 -0.076172 + 4 7 0 -0.925682 -0.110585 -0.491661 + 5 7 0 -0.881194 1.193931 -0.475371 + 6 8 0 0.104859 1.727283 -0.055143 + 7 1 0 -1.741696 -0.585359 -0.839354 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632201 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857153954 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842326985 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.23D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 4.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772681 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772681 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888267 Delta-E= 0.000004884414 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888267 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925792 Delta-E= -0.000000037526 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925766 Delta-E= 0.000000000026 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.61D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001123 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.65D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.09D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318429D+02 PE=-1.260183816713D+03 EE= 3.393589262450D+02 + Leave Link 502 at Mon Aug 5 14:40:45 2024, MaxMem= 4294967296 cpu: 174.6 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 142.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209215D+00-5.49977534D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167682 -0.000094106 -0.000071454 + 2 6 0.000132343 0.000332157 0.000055857 + 3 8 0.000055258 -0.000307112 0.000024252 + 4 7 -0.000049447 0.000336875 -0.000021831 + 5 7 0.000171159 -0.000081879 0.000073307 + 6 8 -0.000200109 -0.000220177 -0.000085048 + 7 1 0.000058478 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336875 RMS 0.000158827 + Leave Link 716 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374994 RMS 0.000168134 + Search for a local minimum. + Step number 25 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 5 10 11 12 14 + 15 16 18 19 20 + 22 23 24 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48463 + R2 0.01670 0.52476 + R3 0.02917 0.03848 0.26921 + R4 0.02597 0.01106 0.02398 0.35984 + R5 -0.03488 -0.00104 -0.01598 -0.00734 0.48541 + R6 -0.00186 -0.02668 0.01618 0.12609 -0.01779 + A1 0.09162 0.08264 0.09421 0.01068 -0.02077 + A2 0.12904 0.00178 0.02204 -0.02187 -0.02370 + A3 -0.07487 0.00150 0.01261 -0.00855 0.01024 + A4 -0.05417 -0.00328 -0.03465 0.03042 0.01345 + A5 0.12774 0.01870 -0.05609 0.09885 -0.01761 + A6 -0.06361 -0.00672 0.02092 0.01887 0.00713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68046 + A1 -0.06676 0.36529 + A2 -0.04575 0.10066 0.20358 + A3 0.01515 -0.04666 -0.11456 0.12930 + A4 0.03060 -0.05400 -0.08902 -0.01475 0.10377 + A5 0.06761 0.07995 0.00182 -0.02566 0.02384 + A6 -0.00210 0.04171 0.03595 -0.01824 -0.01772 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02923 0.11320 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08766 0.10068 + Eigenvalues --- 0.11474 0.15517 0.23659 0.30284 0.40887 + Eigenvalues --- 0.47894 0.49161 0.60476 0.77639 1.53901 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 R3 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.71D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.73D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 4.02D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.32D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.885792D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226470 -0.517566 0.856105 + 2 6 0 1.175680 -0.651216 0.407380 + 3 8 0 0.042128 -1.056834 -0.076141 + 4 7 0 -0.925168 -0.110621 -0.491441 + 5 7 0 -0.881803 1.193821 -0.475632 + 6 8 0 0.103410 1.727746 -0.055763 + 7 1 0 -1.740715 -0.585329 -0.838935 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645396 2.2904512 + Leave Link 202 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396625457 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381803164 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156604 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156604 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672864 Delta-E= -0.000004516260 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672864 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891624 Delta-E= -0.000000218760 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891624 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939267 Delta-E= -0.000000047643 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939267 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959550 Delta-E= -0.000000020283 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959550 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961688 Delta-E= -0.000000002137 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961688 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961966 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961966 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922962011 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922962011 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.49D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922962017 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922962017 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.80D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263176D+02 PE=-1.260293418905D+03 EE= 3.394071893087D+02 + Leave Link 502 at Mon Aug 5 14:41:09 2024, MaxMem= 4294967296 cpu: 201.1 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304532D+00 1.12209992D+00-1.74377136D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359537 0.000005797 0.000153618 + 2 6 -0.000162705 0.000513918 -0.000070596 + 3 8 0.000175622 -0.001046881 0.000077227 + 4 7 -0.000206400 0.000701316 -0.000089657 + 5 7 -0.000531082 -0.000163159 -0.000226591 + 6 8 0.000628024 0.000189746 0.000267959 + 7 1 -0.000262997 -0.000200738 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046881 RMS 0.000384704 + Leave Link 716 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907020 RMS 0.000381196 + Search for a local minimum. + Step number 26 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 9 15 16 + 13 19 20 21 23 + 24 17 25 26 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49022 + R2 0.01857 0.52557 + R3 0.03042 0.03962 0.27142 + R4 0.02851 0.01180 0.02461 0.36072 + R5 -0.03219 -0.00012 -0.01485 -0.00641 0.48648 + R6 0.00398 -0.02339 0.02065 0.12939 -0.01359 + A1 0.08510 0.08185 0.09455 0.00924 -0.02176 + A2 0.12604 0.00131 0.02204 -0.02266 -0.02432 + A3 -0.07367 0.00170 0.01256 -0.00818 0.01054 + A4 -0.05238 -0.00301 -0.03460 0.03084 0.01378 + A5 0.12632 0.01844 -0.05622 0.09844 -0.01795 + A6 -0.06495 -0.00669 0.02150 0.01866 0.00712 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69015 + A1 -0.07353 0.36684 + A2 -0.04883 0.10188 0.20433 + A3 0.01621 -0.04747 -0.11498 0.12951 + A4 0.03261 -0.05441 -0.08935 -0.01454 0.10388 + A5 0.06611 0.08056 0.00217 -0.02585 0.02368 + A6 -0.00291 0.04215 0.03626 -0.01845 -0.01781 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47729 + A6 0.02938 0.11340 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08762 0.10068 + Eigenvalues --- 0.11469 0.15487 0.23679 0.30233 0.41008 + Eigenvalues --- 0.48088 0.49684 0.60656 0.78709 1.54206 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.86D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -7.68D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.82D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 8.10D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118474 + Iteration 2 RMS(Cart)= 0.00154213 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922318D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935501549 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= 5 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= 7 NActive= 7 NUniq= 7 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 on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817594 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920683955 Hartrees. + Leave Link 301 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239729 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239729 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742447 Delta-E= -0.000004502719 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742447 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959897 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007910 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007910 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915028121 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915028121 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030242 Delta-E= -0.000000002120 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030242 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030522 Delta-E= -0.000000000280 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030522 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.80D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030563 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030563 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.12D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030570 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030570 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-6.82D-12 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915031 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295170656D+02 PE=-1.260402898335D+03 EE= 3.394553978436D+02 + Leave Link 502 at Mon Aug 5 14:41:32 2024, MaxMem= 4294967296 cpu: 198.7 + (Enter /usr/local/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. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1. + 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 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 149.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142559D+00 1.12210286D+00-4.87726790D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883760 0.000103336 0.000377416 + 2 6 -0.000455119 0.000695255 -0.000195923 + 3 8 0.000300891 -0.001787718 0.000132299 + 4 7 -0.000364268 0.001070839 -0.000157885 + 5 7 -0.001234068 -0.000246739 -0.000526803 + 6 8 0.001455492 0.000602324 0.000620677 + 7 1 -0.000586688 -0.000437297 -0.000249780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787718 RMS 0.000743127 + Leave Link 716 at Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691014 RMS 0.000740497 + Search for a local minimum. + Step number 27 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 11 12 14 15 16 + 18 19 20 22 23 + 24 26 27 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49082 + R2 0.01835 0.52561 + R3 0.03105 0.03994 0.27208 + R4 0.02873 0.01179 0.02487 0.36079 + R5 -0.03223 -0.00008 -0.01450 -0.00639 0.48652 + R6 0.00347 -0.02341 0.02199 0.12950 -0.01348 + A1 0.08534 0.08205 0.09452 0.00939 -0.02152 + A2 0.12628 0.00143 0.02199 -0.02257 -0.02419 + A3 -0.07371 0.00163 0.01257 -0.00820 0.01048 + A4 -0.05257 -0.00306 -0.03457 0.03077 0.01371 + A5 0.12684 0.01854 -0.05623 0.09858 -0.01782 + A6 -0.06532 -0.00664 0.02158 0.01861 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68940 + A1 -0.07302 0.36620 + A2 -0.04839 0.10157 0.20415 + A3 0.01599 -0.04737 -0.11491 0.12949 + A4 0.03239 -0.05420 -0.08924 -0.01458 0.10382 + A5 0.06669 0.08031 0.00203 -0.02577 0.02375 + A6 -0.00304 0.04212 0.03626 -0.01848 -0.01778 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47721 + A6 0.02934 0.11347 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747861 RMS(Int)= 0.00053456 + Iteration 2 RMS(Cart)= 0.00156670 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000740 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048681 0.000040 NO + Predicted change in Energy=-2.112158D-03 + Optimization stopped. + -- Number of steps exceeded, NStep= 27 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1652 -DE/DX = 0.001 ! + ! R2 R(2,3) 1.3077 -DE/DX = 0.0007 ! + ! R3 R(3,4) 1.4336 -DE/DX = 0.0013 ! + ! R4 R(4,5) 1.3109 -DE/DX = 0.0004 ! + ! R5 R(4,7) 1.0171 -DE/DX = 0.0008 ! + ! R6 R(5,6) 1.2226 -DE/DX = 0.0017 ! + ! A1 A(2,3,4) 117.5224 -DE/DX = -0.0014 ! + ! A2 A(3,4,5) 128.9143 -DE/DX = -0.0006 ! + ! A3 A(3,4,7) 110.3008 -DE/DX = 0.0002 ! + ! A4 A(5,4,7) 120.7849 -DE/DX = 0.0004 ! + ! A5 A(4,5,6) 117.8546 -DE/DX = -0.0004 ! + ! A6 L(1,2,3,6,-1) 191.6147 -DE/DX = 0.0 ! + ! A7 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! + ! D1 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D2 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D4 D(7,4,5,6) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 1 2.592 Angstoms. + Leave Link 103 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 8.48D-16 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") + (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41853 -19.31479 -14.62238 -14.60929 -14.44594 + Alpha occ. eigenvalues -- -10.39495 -1.34498 -1.28678 -1.09846 -1.02063 + Alpha occ. eigenvalues -- -0.88037 -0.74568 -0.68510 -0.65090 -0.61152 + Alpha occ. eigenvalues -- -0.57813 -0.55609 -0.47228 -0.45234 -0.45096 + Alpha occ. eigenvalues -- -0.38423 -0.36008 + Alpha virt. eigenvalues -- -0.00259 0.03743 0.07824 0.10159 0.13554 + Alpha virt. eigenvalues -- 0.19381 0.25072 0.26704 0.28323 0.28502 + Alpha virt. eigenvalues -- 0.32633 0.37421 0.38160 0.38991 0.41143 + Alpha virt. eigenvalues -- 0.43738 0.45345 0.45612 0.48059 0.50831 + Alpha virt. eigenvalues -- 0.52087 0.52621 0.56020 0.57750 0.60046 + Alpha virt. eigenvalues -- 0.63859 0.64502 0.67206 0.70192 0.72752 + Alpha virt. eigenvalues -- 0.73034 0.79075 0.84228 0.86837 0.87506 + Alpha virt. eigenvalues -- 0.97343 0.99630 0.99755 1.06162 1.06876 + Alpha virt. eigenvalues -- 1.21059 1.25117 1.30919 1.30960 1.32072 + Alpha virt. eigenvalues -- 1.32237 1.42720 1.44822 1.45038 1.46893 + Alpha virt. eigenvalues -- 1.50171 1.57978 1.59049 1.63545 1.64987 + Alpha virt. eigenvalues -- 1.70458 1.73573 1.76029 1.84888 1.85290 + Alpha virt. eigenvalues -- 1.87416 1.93380 1.97008 1.98471 2.00153 + Alpha virt. eigenvalues -- 2.11413 2.12038 2.15313 2.16554 2.20408 + Alpha virt. eigenvalues -- 2.20815 2.29109 2.29994 2.35263 2.49191 + Alpha virt. eigenvalues -- 2.51746 2.55065 2.55726 2.61495 2.69270 + Alpha virt. eigenvalues -- 2.70983 2.72201 2.75300 2.76309 2.81167 + Alpha virt. eigenvalues -- 2.91985 2.94386 2.98215 2.98904 2.99912 + Alpha virt. eigenvalues -- 3.09133 3.11585 3.16155 3.20302 3.24409 + Alpha virt. eigenvalues -- 3.34206 3.45443 3.49367 3.50411 3.66566 + Alpha virt. eigenvalues -- 3.68564 3.74198 3.74247 3.81504 3.93110 + Alpha virt. eigenvalues -- 3.98930 4.05415 4.05945 4.12506 4.14884 + Alpha virt. eigenvalues -- 4.32971 4.36426 4.40402 4.47604 4.50915 + Alpha virt. eigenvalues -- 4.52214 4.55299 4.56024 4.65798 4.66019 + Alpha virt. eigenvalues -- 4.69477 4.70525 4.76174 4.78266 4.84407 + Alpha virt. eigenvalues -- 4.88619 4.94407 5.04539 5.16894 5.18638 + Alpha virt. eigenvalues -- 5.20426 5.22899 5.28714 5.31176 5.31633 + Alpha virt. eigenvalues -- 5.37698 5.41521 5.46425 5.48217 5.56151 + Alpha virt. eigenvalues -- 5.62480 5.75052 5.77615 5.85692 5.91204 + Alpha virt. eigenvalues -- 6.03089 6.34161 6.34881 6.40746 6.42365 + Alpha virt. eigenvalues -- 6.47092 6.58032 6.58636 6.68193 6.84232 + Alpha virt. eigenvalues -- 6.86031 6.87414 6.96156 7.01722 7.17764 + Alpha virt. eigenvalues -- 7.23274 7.30419 7.46173 7.68096 23.30422 + Alpha virt. eigenvalues -- 31.87030 31.96008 32.21170 43.87602 44.35409 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.247600 0.846749 -0.028576 0.002350 0.000727 -0.013713 + 2 C 0.846749 4.776205 0.320035 -0.042302 -0.005828 0.025887 + 3 O -0.028576 0.320035 7.820660 0.062390 0.000462 0.008461 + 4 N 0.002350 -0.042302 0.062390 6.604224 0.148404 -0.128726 + 5 N 0.000727 -0.005828 0.000462 0.148404 6.397170 0.324490 + 6 O -0.013713 0.025887 0.008461 -0.128726 0.324490 8.082304 + 7 H -0.000149 0.001924 -0.026390 0.364674 -0.018765 0.005988 + 7 + 1 N -0.000149 + 2 C 0.001924 + 3 O -0.026390 + 4 N 0.364674 + 5 N -0.018765 + 6 O 0.005988 + 7 H 0.375652 + Mulliken charges: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N -0.011015 + 5 N 0.153340 + 6 O -0.304691 + 7 H 0.297066 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N 0.286051 + 5 N 0.153340 + 6 O -0.304691 + Electronic spatial extent (au): = 478.9822 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.6550 Y= 2.8521 Z= 0.0000 Tot= 5.4593 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.4316 YY= -33.9481 ZZ= -31.9016 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3379 YY= 0.1457 ZZ= 2.1922 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 39.0239 YYY= 6.3838 ZZZ= 0.0000 XYY= 4.0539 + XXY= 7.6404 XXZ= 0.0000 XZZ= 2.8061 YZZ= -0.7671 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -413.4810 YYYY= -204.6219 ZZZZ= -27.1881 XXXY= 62.5544 + XXXZ= 0.0000 YYYX= 45.1055 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -87.0565 XXZZ= -67.2328 YYZZ= -36.6151 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.2467 + N-N= 2.157920683955D+02 E-N=-1.260402895391D+03 KE= 3.519295170656D+02 + Symmetry A' KE= 3.362936310344D+02 + Symmetry A" KE= 1.563588603124D+01 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l9999.exe) + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Error termination request processed by link 9999. + Error termination via Lnk1e in /usr/local/g09/l9999.exe at Mon Aug 5 14:41:43 2024. + Job cpu time: 0 days 3 hours 9 minutes 52.1 seconds. + File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1