diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py index ca7c77609f..c728648383 100644 --- a/arc/job/adapters/gaussian.py +++ b/arc/job/adapters/gaussian.py @@ -195,7 +195,7 @@ def __init__(self, xyz=xyz, ) if isinstance(self.level, Level) and self.level.basis is not None: - self.level.basis = re.sub('def2-', 'def2', self.level.basis.lower()) + self.level.basis = re.sub('def2-', 'def2', self.level.basis.lower()) if self.checkfile is None: if os.path.isfile(os.path.join(self.local_path, 'check.chk')): diff --git a/arc/scheduler.py b/arc/scheduler.py index 9af788e8d0..369a18d581 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -2643,25 +2643,26 @@ def check_scan_job(self, label (str): The species label. job (JobAdapter): The rotor scan job object. """ - # If the job has not converged, troubleshoot ESS. - # Besides, according to the experience, 'Internal coordinate error' cannot be handled by - # troubleshoot_ess() for scan jobs. It is usually related to bond or angle changes which - # messes up the internal coordinates during the scan. It can be resolved - # by conformer-based scan troubleshooting method, yet its energies are readable. - if job.job_status[1]['status'] != 'done' and job.job_status[1]['error'] != 'Internal coordinate error': - self.troubleshoot_ess(label=label, - job=job, - level_of_theory=job.level) - return None - # Otherwise, check the scan job quality. + # An 'Internal coordinate error' cannot be handled by troubleshooting, so we don't even try. + # It is usually related to bond or angle changes which mess up the internal coordinates during the scan. invalidate, actions, energies, angles = False, list(), list(), list() + invalidation_reason, message = '', '' + if job.job_status[1]['status'] != 'done': + if job.job_status[1]['error'] == 'Internal coordinate error': + invalidate = True + invalidation_reason = 'Internal coordinate error; ' + else: + self.troubleshoot_ess(label=label, + job=job, + level_of_theory=job.level) + return None + if job.rotor_index not in self.species_dict[label].rotors_dict.keys(): raise SchedulerError(f'Could not match rotor {job.rotor_index} of species {label} ' f'with pivots {self.species_dict[label].rotors_dict[job.rotor_index]["pivots"]} ' f'to any of the existing rotors in the species.\n' f'The rotors dict of {label} is:\n{pprint.pformat(self.species_dict[label].rotors_dict)}') - invalidation_reason, message = '', '' if self.species_dict[label].rotors_dict[job.rotor_index]['dimensions'] == 1: # This is a 1D scan. # Read energy profile (in kJ/mol), it may be used in the troubleshooting. @@ -2752,7 +2753,6 @@ def check_scan_job(self, 'original_dihedrals'], ) - # Save the restart dictionary self.save_restart_dict() def check_directed_scan(self, label, pivots, scan, energies): diff --git a/arc/scheduler_test.py b/arc/scheduler_test.py index 83d11b94f8..a63cc59e0d 100644 --- a/arc/scheduler_test.py +++ b/arc/scheduler_test.py @@ -19,6 +19,7 @@ from arc.scheduler import Scheduler, species_has_freq, species_has_geo, species_has_sp, species_has_sp_and_freq from arc.imports import settings from arc.reaction import ARCReaction +from arc.species.converter import str_to_xyz from arc.species.species import ARCSpecies @@ -37,7 +38,14 @@ def setUpClass(cls): cls.maxDiff = None cls.ess_settings = {'gaussian': ['server1'], 'molpro': ['server2', 'server1'], 'qchem': ['server1']} cls.project_directory = os.path.join(ARC_PATH, 'Projects', 'arc_project_for_testing_delete_after_usage3') - cls.spc1 = ARCSpecies(label='methylamine', smiles='CN') + xyz1 = str_to_xyz("""C -0.57422867 -0.01669771 0.01229213 +N 0.82084044 0.08279104 -0.37769346 +H -1.05737005 -0.84067772 -0.52007494 +H -1.10211468 0.90879867 -0.23383011 +H -0.66133128 -0.19490562 1.08785111 +H 0.88047852 0.26966160 -1.37780789 +H 1.27889520 -0.81548721 -0.22940984""") + cls.spc1 = ARCSpecies(label='methylamine', smiles='CN', xyz=xyz1) cls.spc2 = ARCSpecies(label='C2H6', smiles='CC') xyz3 = """C 1.11424367 -0.01231165 -0.11493630 C -0.07257945 -0.17830906 -0.16010022 @@ -45,19 +53,22 @@ def setUpClass(cls): H 2.16904830 0.12689206 -0.07152274 H -1.82570782 0.42754384 -0.56130718""" cls.spc3 = ARCSpecies(label='CtripCO', smiles='C#CO', xyz=xyz3) - xyz2 = {'symbols': ('C',), 'isotopes': (12,), 'coords': ((0.0, 0.0, 0.0),)} cls.job1 = job_factory(job_adapter='gaussian', project='project_test', ess_settings=cls.ess_settings, - species=[cls.spc1], xyz=xyz2, job_type='conformers', + species=[cls.spc1], xyz=xyz1, job_type='conformers', conformer=0, level=Level(repr={'method': 'b97-d3', 'basis': '6-311+g(d,p)'}), project_directory=cls.project_directory, job_num=101) cls.job2 = job_factory(job_adapter='gaussian', project='project_test', ess_settings=cls.ess_settings, - species=[cls.spc1], xyz=xyz2, job_type='conformers', + species=[cls.spc1], xyz=xyz1, job_type='conformers', conformer=1, level=Level(repr={'method': 'b97-d3', 'basis': '6-311+g(d,p)'}), project_directory=cls.project_directory, job_num=102) cls.job3 = job_factory(job_adapter='qchem', project='project_test', ess_settings=cls.ess_settings, species=[cls.spc2], job_type='freq', level=Level(repr={'method': 'wb97x-d3', 'basis': '6-311+g(d,p)'}), project_directory=cls.project_directory, job_num=103) + cls.job4 = job_factory(job_adapter='gaussian', project='project_test_4', ess_settings=cls.ess_settings, + species=[cls.spc1], xyz=xyz1, job_type='scan', torsions=[[3, 1, 2, 6]], rotor_index=0, + level=Level(repr={'method': 'b3lyp', 'basis': 'cbsb7'}), + project_directory=cls.project_directory, job_num=104) cls.rmg_database = rmgdb.make_rmg_database_object() cls.job_types1 = {'conformers': True, 'opt': True, @@ -68,6 +79,13 @@ def setUpClass(cls): 'orbitals': False, 'lennard_jones': False, } + cls.job_types2 = {'conformers': True, + 'opt': True, + 'fine': False, + 'freq': True, + 'sp': True, + 'rotors': True, + } cls.sched1 = Scheduler(project='project_test_1', ess_settings=cls.ess_settings, species_list=[cls.spc1, cls.spc2, cls.spc3], composite_method=None, @@ -100,6 +118,19 @@ def setUpClass(cls): orbitals_level=default_levels_of_theory['orbitals'], adaptive_levels=None, ) + cls.sched3 = Scheduler(project='project_test_4', ess_settings=cls.ess_settings, + species_list=[cls.spc1], + composite_method=Level(repr='CBS-QB3'), + conformer_level=Level(repr=default_levels_of_theory['conformer']), + opt_level=Level(repr=default_levels_of_theory['freq_for_composite']), + freq_level=Level(repr=default_levels_of_theory['freq_for_composite']), + scan_level=Level(repr=default_levels_of_theory['scan_for_composite']), + ts_guess_level=Level(repr=default_levels_of_theory['ts_guesses']), + rmg_database=cls.rmg_database, + project_directory=cls.project_directory, + testing=True, + job_types=cls.job_types2, + ) def test_conformers(self): """Test the parse_conformer_energy() and determine_most_stable_conformer() methods""" @@ -311,6 +342,20 @@ def test_deduce_job_adapter(self): job_adapter_5 = self.sched1.deduce_job_adapter(level=level_5, job_type=job_type_5) self.assertEqual(job_adapter_5, 'terachem') + def test_check_scan_job(self): + """Test the check_scan_job() method.""" + self.job4.job_status[1]['status'] = 'done' + self.job4.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'N2O3.out') + self.sched3.check_scan_job(label='methylamine', job=self.job4) + self.assertTrue(self.sched3.species_dict['methylamine'].rotors_dict[self.job4.rotor_index]['success']) + + self.job4.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'l103_err.out') + self.job4.job_status[1]['status'] = 'errored' + self.job4.job_status[1]['error'] = 'Internal coordinate error' + self.sched3.check_scan_job(label='methylamine', job=self.job4) + self.assertFalse(self.sched3.species_dict['methylamine'].rotors_dict[self.job4.rotor_index]['success']) + self.assertIn('Internal coordinate error', self.sched3.species_dict['methylamine'].rotors_dict[self.job4.rotor_index]['invalidation_reason']) + def test_check_rxn_e0_by_spc(self): """Test the check_rxn_e0_by_spc() method.""" rxn_dict = \ @@ -586,7 +631,7 @@ def test_check_rxn_e0_by_spc(self): {'element': {'number': 1, 'isotope': -1}, 'radical_electrons': 0, 'charge': 0, 'label': '', 'lone_pairs': 0, 'id': -26573, 'props': {'inRing': False}, 'atomtype': 'H', 'edges': {-26580: 1.0}}], 'multiplicity': 2, 'props': {}, - 'atom_order': [-26582, -26581, -26580, -26579, -26578, -26577, -26576, -26575, -26574, -26573]}, + 'atom_order': [-26582, -26581, -26580, -26579, -26578, -26577, -26576, -26575, -26574, -26573]}, 'initial_xyz': 'C -0.94073000 -1.08641400 -0.13521400\nC -0.33120900 0.27400500 -0.10738200\nC 1.03297600 0.48550500 0.47374300\nH -0.34195200 -1.93903700 0.19367700\nH -2.02636000 -1.19201700 -0.17452300\nH -0.43853800 -0.46541200 -1.16876000\nH -1.02644700 1.11801000 -0.14324700\nH 1.47599100 1.43717700 0.14587900\nH 1.72184900 -0.32388500 0.18160800\nH 1.00079200 0.49179200 1.58006000', 'final_xyz': 'C -0.94403900 -1.08919600 -0.13528100\nC -0.33161500 0.27504900 -0.10775400\nC 1.03465100 0.48772700 0.47568400\nH -0.35007600 -1.93768200 0.18473700\nH -2.02160800 -1.19512500 -0.17500700\nH -0.44246400 -0.46665500 -1.16369500\nH -1.02252600 1.11305500 -0.14369600\nH 1.47717100 1.43311000 0.14664900\nH 1.72023500 -0.31816900 0.18700200\nH 1.00664300 0.49760900 1.57720100', 'checkfile': '/storage/ce_dana/alongd/runs/ARC/debug13/calcs/TSs/TS0/opt_a24061/check.chk'}, diff --git a/arc/testing/rotor_scans/l103_err.out b/arc/testing/rotor_scans/l103_err.out new file mode 100644 index 0000000000..a1fe0bdcce --- /dev/null +++ b/arc/testing/rotor_scans/l103_err.out @@ -0,0 +1,46820 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/gridsan/groups/GRPAPI/Software/g16/l1.exe "/state/partition1/user/alongd/a53790-23475474/Gau-94566.inp" -scrdir="/state/partition1/user/alongd/a53790-23475474/" + Entering Link 1 = /home/gridsan/groups/GRPAPI/Software/g16/l1.exe PID= 94568. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + 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 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 27-Jul-2023 + ****************************************** + %chk=check.chk + %mem=14336mb + %NProcShared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(ts, modredundant, calcfc, noeigentest, maxStep=5) scf=(tight, + direct) integral=(grid=ultrafine, Acc2E=12) guess=read ub3lyp/cbsb7 IO + p(2/9=2000) scf=xqc + ---------------------------------------------------------------------- + 1/5=1,8=5,10=4,11=1,18=120,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,18=20,25=1,87=12/1,2,3,16; + 1/5=1,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5,116=2/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; + 7/87=12/1,2,3,16; + 1/5=1,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Thu Jul 27 12:59:17 2023, MaxMem= 1879048192 cpu: 0.3 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) + --- + TS0 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N -1.72252 -1.51457 -0.02718 + O -0.52576 -2.0929 -0.0659 + H -2.30521 -2.25015 0.39835 + H 0.16179 -1.36789 -0.28027 + N 1.28513 -0.31326 -0.0295 + H 1.57277 -0.09008 0.94088 + + Add virtual bond connecting atoms N5 and H4 Dist= 2.95D+00. + The following ModRedundant input section has been read: + D 3 1 2 4 S 45 8.0000 + + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 6 NQM= 6 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 + IAtWgt= 14 16 1 1 14 1 + AtmWgt= 14.0030740 15.9949146 1.0078250 1.0078250 14.0030740 1.0078250 + NucSpn= 2 0 1 1 2 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 2.7928460 2.7928460 0.4037610 2.7928460 + AtZNuc= 7.0000000 8.0000000 1.0000000 1.0000000 7.0000000 1.0000000 + Leave Link 101 at Thu Jul 27 12:59:18 2023, MaxMem= 1879048192 cpu: 3.6 elap: 0.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3297 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0304 calculate D2E/DX2 analytically ! + ! R3 R(2,4) 1.0219 calculate D2E/DX2 analytically ! + ! R4 R(4,5) 1.5611 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.0364 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 102.1514 calculate D2E/DX2 analytically ! + ! A2 A(1,2,4) 107.6419 calculate D2E/DX2 analytically ! + ! A3 A(2,4,5) 158.393 calculate D2E/DX2 analytically ! + ! A4 A(4,5,6) 119.7082 calculate D2E/DX2 analytically ! + ! D1 D(3,1,2,4) -167.5736 Scan ! + ! D2 D(1,2,4,5) 101.0654 calculate D2E/DX2 analytically ! + ! D3 D(2,4,5,6) -6.6868 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of optimizations in scan= 46 + Number of steps in this run= 22 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.722519 -1.514568 -0.027175 + 2 8 0 -0.525756 -2.092903 -0.065903 + 3 1 0 -2.305207 -2.250149 0.398348 + 4 1 0 0.161793 -1.367890 -0.280269 + 5 7 0 1.285130 -0.313260 -0.029500 + 6 1 0 1.572770 -0.090077 0.940877 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.329742 0.000000 + 3 H 1.030376 1.845725 0.000000 + 4 H 1.906883 1.021920 2.706472 0.000000 + 5 N 3.238688 2.539244 4.101843 1.561094 0.000000 + 6 H 3.718229 3.070624 4.472019 2.261606 1.036426 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.332065 -0.491630 -0.065712 + 2 8 0 0.546272 0.577456 0.022595 + 3 1 0 2.179721 -0.179296 0.429869 + 4 1 0 -0.394637 0.294287 -0.258166 + 5 7 0 -1.886960 -0.137397 -0.104421 + 6 1 0 -2.270993 -0.331445 0.838470 + --------------------------------------------------------------------- + Rotational constants (GHZ): 48.7604741 5.5684756 5.1119772 + Leave Link 202 at Thu Jul 27 12:59:19 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 63.7086485666 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:19 2023, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.11D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:19 2023, MaxMem= 1879048192 cpu: 0.8 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:19 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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 0.000000 Ang= -0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7708 S= 0.9215 + Leave Link 401 at Thu Jul 27 12:59:19 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.303844322164 + DIIS: error= 2.25D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.303844322164 IErMin= 1 ErrMin= 2.25D-02 + ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 2.39D-01 + IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 4.915 Goal= None Shift= 0.000 + Gap= 3.077 Goal= None Shift= 0.000 + GapD= 3.077 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.92D-03 MaxDP=4.27D-02 OVMax= 2.07D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -186.332897084406 Delta-E= -0.029052762243 Rises=F Damp=F + DIIS: error= 8.05D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.332897084406 IErMin= 2 ErrMin= 8.05D-03 + ErrMax= 8.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 2.39D-01 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.05D-02 + Coeff-Com: 0.952D-01 0.905D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.876D-01 0.912D+00 + Gap= 0.076 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.41D-03 MaxDP=2.84D-02 DE=-2.91D-02 OVMax= 3.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330087556722 Delta-E= 0.002809527685 Rises=F Damp=F + DIIS: error= 1.52D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.332897084406 IErMin= 2 ErrMin= 8.05D-03 + ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.94D-02 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.611D+00 0.389D+00 + Coeff: 0.000D+00 0.611D+00 0.389D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=8.96D-04 MaxDP=1.28D-02 DE= 2.81D-03 OVMax= 6.29D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -186.337852282047 Delta-E= -0.007764725325 Rises=F Damp=F + DIIS: error= 3.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337852282047 IErMin= 4 ErrMin= 3.00D-03 + ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 1.94D-02 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 + Coeff-Com: -0.963D-02 0.232D+00 0.221D+00 0.557D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.934D-02 0.225D+00 0.214D+00 0.570D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=2.45D-04 MaxDP=4.31D-03 DE=-7.76D-03 OVMax= 6.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -186.338278618610 Delta-E= -0.000426336563 Rises=F Damp=F + DIIS: error= 8.77D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338278618610 IErMin= 5 ErrMin= 8.77D-04 + ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 2.00D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 + Coeff-Com: -0.290D-02-0.889D-01-0.130D-02 0.112D+00 0.981D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.288D-02-0.881D-01-0.129D-02 0.112D+00 0.981D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=3.64D-04 MaxDP=4.91D-03 DE=-4.26D-04 OVMax= 4.12D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -186.338371389736 Delta-E= -0.000092771126 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338371389736 IErMin= 5 ErrMin= 8.77D-04 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 1.93D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 + Coeff-Com: -0.735D-03-0.125D+00-0.390D-01-0.469D-01 0.857D+00 0.355D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.729D-03-0.124D+00-0.387D-01-0.465D-01 0.849D+00 0.360D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.64D-03 DE=-9.28D-05 OVMax= 4.10D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -186.338477175817 Delta-E= -0.000105786081 Rises=F Damp=F + DIIS: error= 2.87D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.338477175817 IErMin= 7 ErrMin= 2.87D-04 + ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 1.93D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 + Coeff-Com: 0.676D-03-0.224D-01-0.959D-02-0.970D-01 0.988D-01-0.160D-01 + Coeff-Com: 0.105D+01 + 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: 0.674D-03-0.224D-01-0.956D-02-0.967D-01 0.985D-01-0.159D-01 + Coeff: 0.105D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=7.65D-05 MaxDP=7.37D-04 DE=-1.06D-04 OVMax= 6.17D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -186.338489242107 Delta-E= -0.000012066290 Rises=F Damp=F + DIIS: error= 6.07D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.338489242107 IErMin= 8 ErrMin= 6.07D-05 + ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 2.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-04 0.112D-01 0.195D-02-0.187D-02-0.746D-01-0.873D-01 + Coeff-Com: 0.107D+00 0.104D+01 + Coeff: -0.195D-04 0.112D-01 0.195D-02-0.187D-02-0.746D-01-0.873D-01 + Coeff: 0.107D+00 0.104D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.29D-05 MaxDP=2.35D-04 DE=-1.21D-05 OVMax= 1.17D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -186.338490635914 Delta-E= -0.000001393807 Rises=F Damp=F + DIIS: error= 4.65D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.338490635914 IErMin= 9 ErrMin= 4.65D-05 + ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.66D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.700D-04 0.108D-02 0.295D-03 0.135D-01-0.473D-02 0.212D-01 + Coeff-Com: -0.112D+00-0.127D+00 0.121D+01 + Coeff: -0.700D-04 0.108D-02 0.295D-03 0.135D-01-0.473D-02 0.212D-01 + Coeff: -0.112D+00-0.127D+00 0.121D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.40D-04 DE=-1.39D-06 OVMax= 8.42D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.338491118723 Delta-E= -0.000000482809 Rises=F Damp=F + DIIS: error= 4.48D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.338491118723 IErMin=10 ErrMin= 4.48D-05 + ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 2.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-06-0.761D-03-0.847D-04-0.263D-03 0.469D-02 0.414D-02 + Coeff-Com: -0.605D-02-0.811D-01 0.234D-01 0.106D+01 + Coeff: -0.152D-06-0.761D-03-0.847D-04-0.263D-03 0.469D-02 0.414D-02 + Coeff: -0.605D-02-0.811D-01 0.234D-01 0.106D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=7.67D-06 MaxDP=1.19D-04 DE=-4.83D-07 OVMax= 7.14D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.338491463754 Delta-E= -0.000000345030 Rises=F Damp=F + DIIS: error= 4.38D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.338491463754 IErMin=11 ErrMin= 4.38D-05 + ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 9.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.201D-03-0.904D-04-0.485D-02 0.875D-03-0.761D-02 + Coeff-Com: 0.407D-01 0.723D-01-0.418D+00-0.403D+00 0.172D+01 + Coeff: 0.249D-04-0.201D-03-0.904D-04-0.485D-02 0.875D-03-0.761D-02 + Coeff: 0.407D-01 0.723D-01-0.418D+00-0.403D+00 0.172D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=2.11D-04 DE=-3.45D-07 OVMax= 1.26D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -186.338492045230 Delta-E= -0.000000581477 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.338492045230 IErMin=12 ErrMin= 4.14D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 8.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-04 0.282D-02 0.465D-04 0.123D-01-0.172D-01 0.268D-02 + Coeff-Com: -0.643D-01 0.126D+00 0.729D+00-0.270D+01-0.378D+01 0.669D+01 + Coeff: -0.595D-04 0.282D-02 0.465D-04 0.123D-01-0.172D-01 0.268D-02 + Coeff: -0.643D-01 0.126D+00 0.729D+00-0.270D+01-0.378D+01 0.669D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=8.77D-05 MaxDP=1.37D-03 DE=-5.81D-07 OVMax= 8.23D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -186.338495095688 Delta-E= -0.000003050458 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.338495095688 IErMin=13 ErrMin= 2.64D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04-0.119D-02-0.499D-04-0.123D-02 0.313D-02 0.540D-03 + Coeff-Com: 0.299D-02-0.958D-01 0.114D+00 0.158D+01-0.146D+01-0.176D+01 + Coeff-Com: 0.261D+01 + Coeff: -0.144D-04-0.119D-02-0.499D-04-0.123D-02 0.313D-02 0.540D-03 + Coeff: 0.299D-02-0.958D-01 0.114D+00 0.158D+01-0.146D+01-0.176D+01 + Coeff: 0.261D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.28D-04 MaxDP=1.98D-03 DE=-3.05D-06 OVMax= 1.20D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -186.338497214378 Delta-E= -0.000002118689 Rises=F Damp=F + DIIS: error= 9.07D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.338497214378 IErMin=14 ErrMin= 9.07D-06 + ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-05-0.106D-02-0.321D-03-0.320D-02 0.314D-02-0.204D-03 + Coeff-Com: 0.236D-01-0.186D-01-0.224D+00 0.663D+00 0.218D+00-0.111D+01 + Coeff-Com: 0.560D+00 0.886D+00 + Coeff: -0.963D-05-0.106D-02-0.321D-03-0.320D-02 0.314D-02-0.204D-03 + Coeff: 0.236D-01-0.186D-01-0.224D+00 0.663D+00 0.218D+00-0.111D+01 + Coeff: 0.560D+00 0.886D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=2.23D-04 DE=-2.12D-06 OVMax= 1.36D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.338497285166 Delta-E= -0.000000070788 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.338497285166 IErMin=15 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-05 0.216D-03-0.967D-04 0.543D-03-0.436D-03-0.430D-02 + Coeff-Com: 0.129D-02 0.263D-01 0.312D-01-0.446D+00 0.172D+00 0.574D+00 + Coeff-Com: -0.623D+00-0.328D+00 0.160D+01 + Coeff: -0.333D-05 0.216D-03-0.967D-04 0.543D-03-0.436D-03-0.430D-02 + Coeff: 0.129D-02 0.263D-01 0.312D-01-0.446D+00 0.172D+00 0.574D+00 + Coeff: -0.623D+00-0.328D+00 0.160D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=2.65D-04 DE=-7.08D-08 OVMax= 1.62D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.338497317913 Delta-E= -0.000000032747 Rises=F Damp=F + DIIS: error= 6.22D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.338497317913 IErMin=16 ErrMin= 6.22D-07 + ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.831D-07 0.374D-04 0.118D-04 0.244D-03 0.251D-03-0.165D-03 + Coeff-Com: -0.140D-02-0.113D-02 0.109D-01-0.408D-01-0.171D-02 0.456D-01 + Coeff-Com: -0.429D-01 0.106D-01 0.129D+00 0.892D+00 + Coeff: -0.831D-07 0.374D-04 0.118D-04 0.244D-03 0.251D-03-0.165D-03 + Coeff: -0.140D-02-0.113D-02 0.109D-01-0.408D-01-0.171D-02 0.456D-01 + Coeff: -0.429D-01 0.106D-01 0.129D+00 0.892D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=3.02D-05 DE=-3.27D-08 OVMax= 1.87D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.338497318373 Delta-E= -0.000000000460 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -186.338497318373 IErMin=17 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.535D-07-0.814D-05-0.680D-05-0.639D-04-0.886D-04 0.181D-03 + Coeff-Com: 0.546D-03 0.128D-02-0.614D-02 0.827D-04 0.104D-01-0.553D-03 + Coeff-Com: 0.615D-02 0.146D-01-0.144D+00-0.148D+00 0.127D+01 + Coeff: -0.535D-07-0.814D-05-0.680D-05-0.639D-04-0.886D-04 0.181D-03 + Coeff: 0.546D-03 0.128D-02-0.614D-02 0.827D-04 0.104D-01-0.553D-03 + Coeff: 0.615D-02 0.146D-01-0.144D+00-0.148D+00 0.127D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=3.09D-06 DE=-4.60D-10 OVMax= 1.63D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.338497318389 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -186.338497318389 IErMin=17 ErrMin= 2.36D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 1.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.512D-07-0.846D-05-0.668D-06-0.433D-04 0.154D-05-0.121D-03 + Coeff-Com: 0.300D-03-0.303D-03-0.750D-03 0.640D-02 0.427D-02-0.148D-01 + Coeff-Com: 0.104D-01 0.204D-01-0.499D-01-0.153D+00 0.905D-01 0.109D+01 + Coeff: 0.512D-07-0.846D-05-0.668D-06-0.433D-04 0.154D-05-0.121D-03 + Coeff: 0.300D-03-0.303D-03-0.750D-03 0.640D-02 0.427D-02-0.148D-01 + Coeff: 0.104D-01 0.204D-01-0.499D-01-0.153D+00 0.905D-01 0.109D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=5.36D-08 MaxDP=5.47D-07 DE=-1.66D-11 OVMax= 3.96D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.338497318403 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 2.26D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -186.338497318403 IErMin=19 ErrMin= 2.26D-08 + ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 1.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-08-0.136D-06-0.778D-06-0.197D-05 0.897D-05-0.135D-04 + Coeff-Com: 0.179D-04 0.107D-03-0.366D-05-0.315D-02 0.319D-02 0.259D-02 + Coeff-Com: -0.551D-02-0.164D-03 0.146D-01-0.186D-01-0.950D-01 0.421D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.984D-08-0.136D-06-0.778D-06-0.197D-05 0.897D-05-0.135D-04 + Coeff: 0.179D-04 0.107D-03-0.366D-05-0.315D-02 0.319D-02 0.259D-02 + Coeff: -0.551D-02-0.164D-03 0.146D-01-0.186D-01-0.950D-01 0.421D-01 + Coeff: 0.106D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.15D-07 DE=-1.34D-11 OVMax= 9.04D-07 + + Cycle 20 Pass 1 IDiag 1: + E= -186.338497318403 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.42D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -186.338497318403 IErMin=20 ErrMin= 1.42D-08 + ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 2.00D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D-08 0.139D-06-0.145D-06 0.155D-05 0.437D-05 0.142D-04 + Coeff-Com: -0.183D-04 0.709D-05-0.525D-04-0.606D-03 0.598D-03 0.652D-03 + Coeff-Com: -0.158D-02-0.176D-02 0.773D-02 0.999D-02-0.166D-01-0.742D-01 + Coeff-Com: 0.288D-01 0.105D+01 + Coeff: 0.616D-08 0.139D-06-0.145D-06 0.155D-05 0.437D-05 0.142D-04 + Coeff: -0.183D-04 0.709D-05-0.525D-04-0.606D-03 0.598D-03 0.652D-03 + Coeff: -0.158D-02-0.176D-02 0.773D-02 0.999D-02-0.166D-01-0.742D-01 + Coeff: 0.288D-01 0.105D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=3.81D-09 MaxDP=5.17D-08 DE=-5.68D-13 OVMax= 2.69D-07 + + SCF Done: E(UB3LYP) = -186.338497318 A.U. after 20 cycles + NFock= 20 Conv=0.38D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.5822 S= 0.8536 + = 0.00000000000 + KE= 1.859131580817D+02 PE=-5.660300981534D+02 EE= 1.300697941867D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.5822, after 0.7640 + Leave Link 502 at Thu Jul 27 12:59:21 2023, MaxMem= 1879048192 cpu: 17.3 elap: 2.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:21 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 72 + NBasis= 72 NAE= 13 NBE= 12 NFC= 0 NFV= 0 + NROrb= 72 NOA= 13 NOB= 12 NVA= 59 NVB= 60 + + **** Warning!!: The smallest alpha delta epsilon is 0.71144114D-01 + + Leave Link 801 at Thu Jul 27 12:59:21 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1101.exe) + Using compressed storage, NAtomX= 6. + Will process 7 centers per pass. + Leave Link 1101 at Thu Jul 27 12:59:22 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Jul 27 12:59:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 6. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 1879047600. + G2DrvN: will do 7 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Jul 27 12:59:23 2023, MaxMem= 1879048192 cpu: 11.9 elap: 1.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 1796 words used for storage of precomputed grid. + Keep R1 and R2 ints in memory in canonical form, NReq=14068471. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 1879048192 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 15 vectors produced by pass 0 Test12= 7.08D-15 4.76D-09 XBig12= 2.74D-01 3.33D-01. + AX will form 15 AO Fock derivatives at one time. + 15 vectors produced by pass 1 Test12= 7.08D-15 4.76D-09 XBig12= 6.02D-02 1.07D-01. + 15 vectors produced by pass 2 Test12= 7.08D-15 4.76D-09 XBig12= 3.05D-03 1.54D-02. + 15 vectors produced by pass 3 Test12= 7.08D-15 4.76D-09 XBig12= 3.77D-05 1.24D-03. + 15 vectors produced by pass 4 Test12= 7.08D-15 4.76D-09 XBig12= 4.14D-07 2.29D-04. + 15 vectors produced by pass 5 Test12= 7.08D-15 4.76D-09 XBig12= 2.42D-09 9.08D-06. + 15 vectors produced by pass 6 Test12= 7.08D-15 4.76D-09 XBig12= 1.45D-11 8.59D-07. + 4 vectors produced by pass 7 Test12= 7.08D-15 4.76D-09 XBig12= 6.35D-14 4.29D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 + Solved reduced A of dimension 109 with 15 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Jul 27 12:59:25 2023, MaxMem= 1879048192 cpu: 11.4 elap: 1.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (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) + Beta Orbitals: + Occupied (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) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.19452 -14.37720 -14.37170 -1.12433 -0.81594 + Alpha occ. eigenvalues -- -0.77682 -0.52685 -0.49867 -0.44585 -0.39911 + Alpha occ. eigenvalues -- -0.32729 -0.29938 -0.23081 + Alpha virt. eigenvalues -- -0.15967 0.04422 0.05833 0.14732 0.22299 + Alpha virt. eigenvalues -- 0.33309 0.37285 0.38759 0.50856 0.55863 + Alpha virt. eigenvalues -- 0.57235 0.59846 0.66002 0.69622 0.76794 + Alpha virt. eigenvalues -- 0.79270 0.82805 0.90550 0.99508 1.19431 + Alpha virt. eigenvalues -- 1.25526 1.26737 1.30641 1.41315 1.46047 + Alpha virt. eigenvalues -- 1.56666 1.76678 1.78827 1.79455 1.86679 + Alpha virt. eigenvalues -- 1.96989 2.12683 2.17993 2.23139 2.28574 + Alpha virt. eigenvalues -- 2.29274 2.34051 2.39965 2.52295 2.63248 + Alpha virt. eigenvalues -- 2.86689 2.89655 3.02348 3.08220 3.20440 + Alpha virt. eigenvalues -- 3.30620 3.57000 3.62876 3.64280 3.81487 + Alpha virt. eigenvalues -- 4.07009 4.29507 4.36071 4.76307 5.24394 + Alpha virt. eigenvalues -- 5.72770 35.27658 35.31771 49.76796 + Beta occ. eigenvalues -- -19.19199 -14.36761 -14.36193 -1.11367 -0.80216 + Beta occ. eigenvalues -- -0.75315 -0.52297 -0.49393 -0.39883 -0.39304 + Beta occ. eigenvalues -- -0.31909 -0.27963 + Beta virt. eigenvalues -- -0.13417 -0.07709 0.04578 0.06325 0.15029 + Beta virt. eigenvalues -- 0.23215 0.33801 0.37181 0.39530 0.54021 + Beta virt. eigenvalues -- 0.55584 0.58198 0.62576 0.68283 0.69643 + Beta virt. eigenvalues -- 0.77525 0.80297 0.84358 0.90899 1.00552 + Beta virt. eigenvalues -- 1.20421 1.26894 1.28347 1.29854 1.41648 + Beta virt. eigenvalues -- 1.46182 1.56867 1.76695 1.80068 1.80710 + Beta virt. eigenvalues -- 1.90311 1.98491 2.13296 2.19396 2.24516 + Beta virt. eigenvalues -- 2.32207 2.33972 2.34358 2.41088 2.52953 + Beta virt. eigenvalues -- 2.61820 2.87982 2.89939 3.03767 3.09930 + Beta virt. eigenvalues -- 3.21681 3.30930 3.60483 3.65501 3.70885 + Beta virt. eigenvalues -- 3.78429 4.08156 4.30039 4.36816 4.78472 + Beta virt. eigenvalues -- 5.24264 5.73167 35.28293 35.33201 49.77041 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.735559 0.143604 0.300801 -0.026944 -0.001354 -0.000037 + 2 O 0.143604 7.908550 -0.042837 0.280523 -0.038500 0.005319 + 3 H 0.300801 -0.042837 0.544085 0.001350 -0.000194 0.000094 + 4 H -0.026944 0.280523 0.001350 0.356056 0.108518 -0.015697 + 5 N -0.001354 -0.038500 -0.000194 0.108518 6.955210 0.262750 + 6 H -0.000037 0.005319 0.000094 -0.015697 0.262750 0.545748 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.861344 -0.125536 -0.003163 -0.004962 -0.006065 -0.000172 + 2 O -0.125536 0.164983 0.002784 -0.000608 0.029591 -0.000176 + 3 H -0.003163 0.002784 -0.028987 0.000679 0.000299 -0.000011 + 4 H -0.004962 -0.000608 0.000679 0.009821 -0.009369 0.001224 + 5 N -0.006065 0.029591 0.000299 -0.009369 0.231597 -0.000185 + 6 H -0.000172 -0.000176 -0.000011 0.001224 -0.000185 -0.007419 + Mulliken charges and spin densities: + 1 2 + 1 N -0.151629 0.721446 + 2 O -0.256660 0.071038 + 3 H 0.196702 -0.028398 + 4 H 0.296193 -0.003215 + 5 N -0.286430 0.245868 + 6 H 0.201823 -0.006739 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.045073 0.693049 + 2 O 0.039534 0.067823 + 5 N -0.084607 0.239129 + APT charges: + 1 + 1 N -0.527066 + 2 O -0.202096 + 3 H 0.520131 + 4 H 0.255377 + 5 N -0.495043 + 6 H 0.448698 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.006935 + 2 O 0.053281 + 5 N -0.046346 + Electronic spatial extent (au): = 236.6740 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1941 Y= 0.1808 Z= 1.7640 Tot= 1.7839 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.3370 YY= -20.2445 ZZ= -17.7809 + XY= 0.9470 XZ= -1.5175 YZ= -1.0926 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.7838 YY= -3.1237 ZZ= -0.6601 + XY= 0.9470 XZ= -1.5175 YZ= -1.0926 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 8.2864 YYY= 2.6583 ZZZ= 2.2254 XYY= -1.6300 + XXY= 0.0270 XXZ= 10.4663 XZZ= -0.2462 YZZ= 0.5311 + YYZ= 0.7144 XYZ= 0.1835 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -201.0040 YYYY= -38.2535 ZZZZ= -18.7792 XXXY= 4.5422 + XXXZ= -9.6163 YYYX= 2.3131 YYYZ= -0.9720 ZZZX= -2.5908 + ZZZY= -1.0356 XXYY= -46.8991 XXZZ= -39.3455 YYZZ= -9.5604 + XXYZ= -3.0735 YYXZ= -0.1594 ZZXY= 1.2604 + N-N= 6.370864856665D+01 E-N=-5.660300982800D+02 KE= 1.859131580817D+02 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 143.232 -1.452 23.658 4.055 -0.183 20.074 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.06231 20.13109 7.18327 6.71501 + 2 O(17) 0.01202 -7.28375 -2.59902 -2.42960 + 3 H(1) -0.01315 -58.76944 -20.97040 -19.60337 + 4 H(1) 0.00766 34.22797 12.21339 11.41722 + 5 N(14) 0.01293 4.17682 1.49039 1.39324 + 6 H(1) -0.00318 -14.19713 -5.06589 -4.73565 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.618174 -0.681964 1.300139 + 2 Atom -0.751383 -0.425809 1.177192 + 3 Atom 0.051097 -0.051836 0.000739 + 4 Atom -0.012295 0.012740 -0.000445 + 5 Atom -1.975154 2.798192 -0.823038 + 6 Atom -0.051627 0.046842 0.004784 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.243073 -0.775279 -0.726536 + 2 Atom -0.323978 -0.118099 -0.248222 + 3 Atom 0.051564 0.043398 0.005053 + 4 Atom -0.012178 -0.000696 -0.001272 + 5 Atom -1.695544 -1.213479 -0.127226 + 6 Atom -0.036036 -0.040106 -0.008832 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9226 -35.582 -12.697 -11.869 0.2688 0.8839 0.3827 + 1 N(14) Bbb -0.8872 -34.217 -12.209 -11.414 0.9094 -0.3638 0.2015 + Bcc 1.8098 69.799 24.906 23.282 -0.3173 -0.2939 0.9016 + + Baa -0.9763 70.641 25.207 23.563 0.8347 0.5400 0.1080 + 2 O(17) Bbb -0.2409 17.435 6.221 5.816 -0.5495 0.8295 0.0994 + Bcc 1.2172 -88.076 -31.428 -29.379 -0.0359 -0.1424 0.9892 + + Baa -0.0754 -40.256 -14.364 -13.428 -0.4241 0.8870 0.1827 + 3 H(1) Bbb -0.0166 -8.839 -3.154 -2.948 -0.3154 -0.3338 0.8883 + Bcc 0.0920 49.095 17.518 16.376 0.8489 0.3191 0.4213 + + Baa -0.0173 -9.239 -3.297 -3.082 0.9238 0.3771 0.0665 + 4 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 -0.0806 0.0217 0.9965 + Bcc 0.0177 9.461 3.376 3.156 -0.3743 0.9259 -0.0505 + + Baa -3.1358 -120.942 -43.155 -40.342 0.8509 0.2530 0.4604 + 5 N(14) Bbb -0.2189 -8.443 -3.013 -2.816 -0.4200 -0.1987 0.8855 + Bcc 3.3547 129.385 46.168 43.158 -0.3155 0.9468 0.0628 + + Baa -0.0826 -44.046 -15.717 -14.692 0.8645 0.2697 0.4242 + 6 H(1) Bbb 0.0235 12.551 4.479 4.187 -0.3698 -0.2306 0.9001 + Bcc 0.0590 31.495 11.238 10.506 -0.3406 0.9349 0.0996 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Jul 27 12:59:25 2023, MaxMem= 1879048192 cpu: 1.1 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Thu Jul 27 12:59:25 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:25 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 22.5 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-7.63612637D-02 7.11483745D-02 6.94023439D-01 + 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 -0.000000363 -0.000000483 0.000000303 + 2 8 -0.000000255 -0.000000580 0.000000194 + 3 1 0.000000433 0.000000354 -0.000000266 + 4 1 0.000000634 0.000001228 -0.000000207 + 5 7 -0.000000579 -0.000000839 0.000000027 + 6 1 0.000000130 0.000000319 -0.000000050 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001228 RMS 0.000000494 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.434213D+00 + 2 0.514155D-01 0.343406D+00 + 3 -0.996501D-01 -0.146971D+00 0.876023D-01 + 4 -0.246221D+00 0.522575D-01 0.189141D-01 0.397627D+00 + 5 0.117896D+00 -0.136993D+00 0.223378D-01 0.316642D-01 0.339475D+00 + 6 0.201497D-01 0.275381D-01 -0.178209D-02 -0.750909D-01 -0.669635D-01 + 7 -0.120419D+00 -0.100220D+00 0.644931D-01 -0.532948D-01 -0.330257D-01 + 8 -0.161190D+00 -0.241944D+00 0.129377D+00 0.320376D-01 0.168439D-01 + 9 0.818902D-01 0.122279D+00 -0.754112D-01 0.106496D-01 -0.447509D-02 + 10 -0.863997D-01 0.101851D-01 0.198161D-01 -0.410848D-01 -0.882418D-01 + 11 -0.265035D-01 0.493015D-01 -0.292969D-02 -0.576565D-01 -0.198604D+00 + 12 -0.920195D-02 0.873576D-03 -0.964304D-02 0.645033D-01 0.581880D-01 + 13 0.182145D-01 -0.123141D-01 -0.326320D-02 -0.514002D-01 -0.263143D-01 + 14 0.159764D-01 -0.131102D-01 -0.108168D-02 -0.521523D-01 -0.162172D-01 + 15 0.277147D-02 -0.141389D-02 -0.101379D-02 -0.140959D-01 -0.105473D-01 + 16 0.612218D-03 -0.132371D-02 -0.310033D-03 -0.562702D-02 -0.197872D-02 + 17 0.240562D-02 -0.659596D-03 -0.732085D-03 -0.615036D-02 -0.450439D-02 + 18 0.404063D-02 -0.230619D-02 0.247745D-03 -0.488029D-02 0.146018D-02 + 6 7 8 9 10 + 6 0.469828D-01 + 7 0.182992D-01 0.178025D+00 + 8 -0.178560D-01 0.126344D+00 0.225269D+00 + 9 -0.106748D-01 -0.864425D-01 -0.114847D+00 0.751493D-01 + 10 0.303995D-01 -0.340939D-02 0.164125D-02 -0.927978D-02 0.104627D+00 + 11 0.538976D-01 0.836592D-02 -0.158405D-02 -0.622958D-02 0.446233D-01 + 12 -0.409562D-01 0.396403D-02 0.290729D-02 0.951377D-02 -0.550321D-01 + 13 0.433699D-02 -0.896819D-03 0.994275D-03 0.273856D-02 0.181271D-01 + 14 0.212301D-02 -0.166348D-02 0.128808D-02 0.216475D-02 0.254591D-01 + 15 0.567034D-02 0.785521D-04 0.470520D-03 0.165095D-02 0.105936D-01 + 16 0.190553D-02 -0.478143D-05 0.173711D-03 0.443900D-03 0.813977D-02 + 17 0.126079D-02 0.199807D-03 0.127938D-03 0.110743D-02 0.633317D-02 + 18 0.759889D-03 -0.392342D-03 -0.516144D-04 -0.228028D-03 0.350267D-02 + 11 12 13 14 15 + 11 0.130803D+00 + 12 -0.581654D-01 0.541613D-01 + 13 0.255791D-01 0.111535D-02 0.533868D-01 + 14 0.119721D-01 0.131742D-02 0.415911D-01 0.413479D-01 + 15 0.101970D-01 -0.122613D-01 0.100103D+00 0.777280D-01 0.350968D+00 + 16 0.559169D-02 -0.534863D-02 -0.374313D-01 -0.292108D-01 -0.994505D-01 + 17 0.811131D-02 -0.512088D-02 -0.295361D-01 -0.252806D-01 -0.764343D-01 + 18 0.323012D-02 -0.814548D-03 -0.105030D+00 -0.822515D-01 -0.345015D+00 + 16 17 18 + 16 0.343111D-01 + 17 0.267479D-01 0.222054D-01 + 18 0.102760D+00 0.799190D-01 0.345050D+00 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.384193D+00 + 2 0.876797D-02 0.394663D+00 + 3 0.552599D-01 -0.497193D-02 0.310868D+00 + 4 -0.305740D-01 0.157614D-02 0.789724D-01 0.214564D-01 + 5 -0.487585D-02 0.225870D-03 0.455530D-02 -0.469690D-02 0.394971D+00 + 6 0.917178D-01 0.778567D-02 0.315204D-03 0.425526D-02 0.520546D-03 + 7 0.706178D-01 0.315137D-02 -0.128810D-02 0.869482D-02 0.104533D-02 + 8 0.500072D-02 -0.239855D-03 -0.307948D-02 0.643074D-02 -0.163915D-02 + 9 -0.171449D-02 0.294500D-03 0.148743D-01 -0.675998D-02 0.569282D-02 + 10 0.135856D-01 -0.176686D-02 -0.134726D-01 0.881360D-02 0.148824D-03 + 11 0.309359D-02 -0.494165D-03 -0.771367D-03 0.336516D-03 -0.243833D-03 + 12 0.221358D-02 -0.250003D-03 -0.810521D-03 0.591514D-03 -0.172226D-03 + 6 7 8 9 10 + 6 0.279503D+00 + 7 0.263646D-01 0.194024D+00 + 8 -0.539334D-03 0.475161D-02 0.237254D-01 + 9 -0.559979D-03 0.243844D-03 -0.684007D-02 0.223949D-01 + 10 -0.582613D-02 -0.109772D-01 0.880627D-03 0.423143D-02 0.364304D-01 + 11 -0.483220D-03 0.344168D-02 0.192298D-02 -0.139878D-02 -0.209749D-02 + 12 0.503051D-03 0.350393D-02 0.127483D-02 -0.484069D-03 -0.149452D-02 + 11 12 + 11 0.501958D-02 + 12 0.167363D-02 0.218128D-02 + Leave Link 716 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000000700 RMS 0.000000369 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 1 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38419 + R2 0.00877 0.39466 + R3 0.05526 -0.00497 0.31087 + R4 -0.03057 0.00158 0.07897 0.02146 + R5 -0.00488 0.00023 0.00456 -0.00470 0.39497 + A1 0.09172 0.00779 0.00032 0.00426 0.00052 + A2 0.07062 0.00315 -0.00129 0.00869 0.00105 + A3 0.00500 -0.00024 -0.00308 0.00643 -0.00164 + A4 -0.00171 0.00029 0.01487 -0.00676 0.00569 + D1 0.01359 -0.00177 -0.01347 0.00881 0.00015 + D2 0.00309 -0.00049 -0.00077 0.00034 -0.00024 + D3 0.00221 -0.00025 -0.00081 0.00059 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27950 + A2 0.02636 0.19402 + A3 -0.00054 0.00475 0.02373 + A4 -0.00056 0.00024 -0.00684 0.02239 + D1 -0.00583 -0.01098 0.00088 0.00423 0.03643 + D2 -0.00048 0.00344 0.00192 -0.00140 -0.00210 + D3 0.00050 0.00350 0.00127 -0.00048 -0.00149 + D2 D3 + D2 0.00502 + D3 0.00167 0.00218 + ITU= 0 + Eigenvalues --- -0.01011 0.00139 0.00539 0.01618 0.03359 + Eigenvalues --- 0.17234 0.22730 0.32387 0.39433 0.39535 + Eigenvalues --- 0.473351000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.89780 0.27918 -0.25898 -0.14607 0.13431 + A2 A1 D3 R5 R2 + 1 -0.07646 -0.04794 -0.03506 0.01068 -0.00838 + RFO step: Lambda0=3.900810491D-11 Lambda= 0.00000000D+00. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 6.56D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.51285 -0.00000 0.00000 0.00001 0.00001 2.51285 + R2 1.94713 -0.00000 0.00000 -0.00000 -0.00000 1.94713 + R3 1.93115 0.00000 0.00000 -0.00001 -0.00001 1.93114 + R4 2.95004 -0.00000 0.00000 0.00004 0.00004 2.95009 + R5 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 + A1 1.78288 -0.00000 0.00000 -0.00000 -0.00000 1.78288 + A2 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87870 + A3 2.76448 -0.00000 0.00000 -0.00000 -0.00000 2.76448 + A4 2.08930 0.00000 0.00000 0.00005 0.00005 2.08935 + D1 -2.92471 -0.00000 0.00000 0.00000 -0.00000 -2.92471 + D2 1.76392 0.00000 0.00000 0.00005 0.00005 1.76398 + D3 -0.11671 -0.00000 0.00000 -0.00011 -0.00011 -0.11682 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000066 0.001800 YES + RMS Displacement 0.000034 0.001200 YES + Predicted change in Energy=-2.638189D-12 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3297 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0304 -DE/DX = 0.0 ! + ! R3 R(2,4) 1.0219 -DE/DX = 0.0 ! + ! R4 R(4,5) 1.5611 -DE/DX = 0.0 ! + ! R5 R(5,6) 1.0364 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 102.1514 -DE/DX = 0.0 ! + ! A2 A(1,2,4) 107.6419 -DE/DX = 0.0 ! + ! A3 A(2,4,5) 158.393 -DE/DX = 0.0 ! + ! A4 A(4,5,6) 119.7082 -DE/DX = 0.0 ! + ! D1 D(3,1,2,4) -167.5736 -DE/DX = 0.0 ! + ! D2 D(1,2,4,5) 101.0654 -DE/DX = 0.0 ! + ! D3 D(2,4,5,6) -6.6868 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.05604309 RMS(Int)= 0.00410296 + Iteration 2 RMS(Cart)= 0.00344610 RMS(Int)= 0.00000368 + Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.723379 -1.530020 -0.072183 + 2 8 0 -0.523122 -2.101783 -0.098488 + 3 1 0 -2.278104 -2.214667 0.461867 + 4 1 0 0.163697 -1.371209 -0.295586 + 5 7 0 1.277596 -0.313271 -0.017942 + 6 1 0 1.549522 -0.097897 0.958710 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.329745 0.000000 + 3 H 1.030375 1.845726 0.000000 + 4 H 1.906879 1.021913 2.692128 0.000000 + 5 N 3.238715 2.539261 4.060607 1.561118 0.000000 + 6 H 3.718279 3.070680 4.402078 2.261657 1.036426 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.88D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.335245 -0.485339 -0.083092 + 2 8 0 0.547406 0.580576 0.023479 + 3 1 0 2.125504 -0.232910 0.528007 + 4 1 0 -0.394109 0.299079 -0.256906 + 5 7 0 -1.884753 -0.138180 -0.102389 + 6 1 0 -2.264084 -0.346148 0.839437 + --------------------------------------------------------------------- + Rotational constants (GHZ): 48.1329147 5.5765633 5.1240454 + Leave Link 202 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 63.7204912156 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:28 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999975 -0.007081 0.000460 0.000022 Ang= -0.81 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5789 S= 0.8524 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.311769517809 + Leave Link 401 at Thu Jul 27 12:59:29 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335884876797 + DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335884876797 IErMin= 1 ErrMin= 3.67D-03 + ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 4.44D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + Gap= 0.683 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.25D-04 MaxDP=1.35D-02 OVMax= 3.51D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337921934905 Delta-E= -0.002037058108 Rises=F Damp=F + DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337921934905 IErMin= 2 ErrMin= 1.17D-03 + ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 4.44D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 + Coeff-Com: -0.558D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.551D-01 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.17D-04 MaxDP=3.74D-03 DE=-2.04D-03 OVMax= 2.83D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337867275501 Delta-E= 0.000054659404 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337921934905 IErMin= 2 ErrMin= 1.17D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 2.42D-04 + IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 + Coeff-Com: -0.687D-01 0.755D+00 0.313D+00 + Coeff-En: 0.000D+00 0.603D+00 0.397D+00 + Coeff: -0.127D-01 0.632D+00 0.381D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.72D-04 MaxDP=3.63D-03 DE= 5.47D-05 OVMax= 2.86D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.338067296623 Delta-E= -0.000200021122 Rises=F Damp=F + DIIS: error= 9.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.338067296623 IErMin= 4 ErrMin= 9.08D-04 + ErrMax= 9.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 2.42D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 + Coeff-Com: 0.192D-02-0.218D+00 0.306D+00 0.910D+00 + Coeff-En: 0.000D+00 0.000D+00 0.210D+00 0.790D+00 + Coeff: 0.190D-02-0.216D+00 0.305D+00 0.909D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.21D-04 MaxDP=1.27D-03 DE=-2.00D-04 OVMax= 9.73D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.338129831464 Delta-E= -0.000062534841 Rises=F Damp=F + DIIS: error= 1.49D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338129831464 IErMin= 5 ErrMin= 1.49D-04 + ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-06 BMatP= 1.65D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 + Coeff-Com: 0.100D-01-0.224D+00 0.105D+00 0.486D+00 0.623D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.100D-01-0.224D+00 0.105D+00 0.485D+00 0.624D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.04D-05 MaxDP=4.25D-04 DE=-6.25D-05 OVMax= 2.59D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.338133979377 Delta-E= -0.000004147913 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338133979377 IErMin= 6 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 9.26D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: 0.673D-02-0.107D+00-0.101D-01 0.117D+00 0.407D+00 0.586D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.672D-02-0.107D+00-0.101D-01 0.117D+00 0.407D+00 0.587D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=2.21D-04 DE=-4.15D-06 OVMax= 1.52D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -186.338135544083 Delta-E= -0.000001564706 Rises=F Damp=F + DIIS: error= 4.70D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.338135544083 IErMin= 7 ErrMin= 4.70D-05 + ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 3.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.670D-03 0.357D-01-0.455D-01-0.117D+00-0.864D-01 0.312D+00 + Coeff-Com: 0.902D+00 + Coeff: -0.670D-03 0.357D-01-0.455D-01-0.117D+00-0.864D-01 0.312D+00 + Coeff: 0.902D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=1.76D-04 DE=-1.56D-06 OVMax= 1.18D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -186.338136213640 Delta-E= -0.000000669558 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.338136213640 IErMin= 8 ErrMin= 2.96D-05 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 7.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-02 0.364D-01-0.123D-01-0.536D-01-0.139D+00-0.963D-02 + Coeff-Com: 0.316D+00 0.864D+00 + Coeff: -0.170D-02 0.364D-01-0.123D-01-0.536D-01-0.139D+00-0.963D-02 + Coeff: 0.316D+00 0.864D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=7.27D-06 MaxDP=7.33D-05 DE=-6.70D-07 OVMax= 4.65D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 9 Pass 1 IDiag 1: + E= -186.338134937869 Delta-E= 0.000001275771 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.338134937869 IErMin= 1 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=7.27D-06 MaxDP=7.33D-05 DE= 1.28D-06 OVMax= 3.78D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.338135058370 Delta-E= -0.000000120501 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.338135058370 IErMin= 2 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 3.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.329D+00 0.671D+00 + Coeff: 0.329D+00 0.671D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=4.03D-05 DE=-1.21D-07 OVMax= 2.50D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.338135133503 Delta-E= -0.000000075133 Rises=F Damp=F + DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.338135133503 IErMin= 3 ErrMin= 2.73D-05 + ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 3.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.375D+00 0.509D+00 0.866D+00 + Coeff: -0.375D+00 0.509D+00 0.866D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=5.10D-06 MaxDP=7.70D-05 DE=-7.51D-08 OVMax= 4.70D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.338135271120 Delta-E= -0.000000137616 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.338135271120 IErMin= 4 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 3.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.991D+00-0.632D+00 0.901D+00 0.172D+01 + Coeff: -0.991D+00-0.632D+00 0.901D+00 0.172D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.55D-05 MaxDP=2.36D-04 DE=-1.38D-07 OVMax= 1.45D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -186.338135658235 Delta-E= -0.000000387115 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338135658235 IErMin= 5 ErrMin= 2.33D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 2.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.450D-01-0.726D+00-0.467D+00 0.608D+00 0.154D+01 + Coeff: 0.450D-01-0.726D+00-0.467D+00 0.608D+00 0.154D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.87D-05 MaxDP=2.82D-04 DE=-3.87D-07 OVMax= 1.75D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.338136062486 Delta-E= -0.000000404250 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338136062486 IErMin= 6 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 2.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+01-0.302D+00-0.196D+01-0.162D+01 0.238D+01 0.999D+00 + Coeff: 0.150D+01-0.302D+00-0.196D+01-0.162D+01 0.238D+01 0.999D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.34D-05 MaxDP=5.04D-04 DE=-4.04D-07 OVMax= 3.12D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.338136622568 Delta-E= -0.000000560082 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.338136622568 IErMin= 7 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D+01 0.625D+00-0.191D+01-0.306D+01 0.104D+01 0.122D+01 + Coeff-Com: 0.104D+01 + Coeff: 0.204D+01 0.625D+00-0.191D+01-0.306D+01 0.104D+01 0.122D+01 + Coeff: 0.104D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=6.32D-04 DE=-5.60D-07 OVMax= 3.94D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.338137030212 Delta-E= -0.000000407643 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.338137030212 IErMin= 8 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D+00 0.984D-01 0.793D+00 0.642D+00-0.966D+00-0.415D+00 + Coeff-Com: -0.937D-01 0.153D+01 + Coeff: -0.590D+00 0.984D-01 0.793D+00 0.642D+00-0.966D+00-0.415D+00 + Coeff: -0.937D-01 0.153D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=3.74D-04 DE=-4.08D-07 OVMax= 2.34D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.338137112365 Delta-E= -0.000000082154 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.338137112365 IErMin= 9 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 2.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-01-0.137D+00-0.419D-02 0.147D+00 0.231D+00-0.196D+00 + Coeff-Com: 0.851D-02-0.319D+00 0.130D+01 + Coeff: -0.269D-01-0.137D+00-0.419D-02 0.147D+00 0.231D+00-0.196D+00 + Coeff: 0.851D-02-0.319D+00 0.130D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=5.77D-05 DE=-8.22D-08 OVMax= 3.59D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.338137114386 Delta-E= -0.000000002021 Rises=F Damp=F + DIIS: error= 4.22D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.338137114386 IErMin=10 ErrMin= 4.22D-07 + ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 5.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D-01-0.502D-01-0.444D-01-0.608D-02 0.138D+00-0.594D-01 + Coeff-Com: 0.268D-01-0.193D+00 0.299D+00 0.851D+00 + Coeff: 0.391D-01-0.502D-01-0.444D-01-0.608D-02 0.138D+00-0.594D-01 + Coeff: 0.268D-01-0.193D+00 0.299D+00 0.851D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=4.44D-07 MaxDP=6.55D-06 DE=-2.02D-09 OVMax= 4.10D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.338137114433 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.78D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.338137114433 IErMin=11 ErrMin= 1.78D-07 + ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 6.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-01 0.158D-01 0.245D-01 0.135D-01-0.501D-01-0.727D-02 + Coeff-Com: 0.356D-02 0.931D-01-0.187D+00-0.191D+00 0.130D+01 + Coeff: -0.195D-01 0.158D-01 0.245D-01 0.135D-01-0.501D-01-0.727D-02 + Coeff: 0.356D-02 0.931D-01-0.187D+00-0.191D+00 0.130D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=8.17D-08 MaxDP=1.11D-06 DE=-4.63D-11 OVMax= 7.11D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.338137114437 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.18D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.338137114437 IErMin=12 ErrMin= 3.18D-08 + ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.555D-03 0.132D-02 0.136D-02-0.898D-03-0.283D-02 0.997D-03 + Coeff-Com: -0.408D-03 0.867D-02-0.325D-01-0.518D-01 0.105D+00 0.972D+00 + Coeff: -0.555D-03 0.132D-02 0.136D-02-0.898D-03-0.283D-02 0.997D-03 + Coeff: -0.408D-03 0.867D-02-0.325D-01-0.518D-01 0.105D+00 0.972D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=9.65D-08 DE=-4.77D-12 OVMax= 7.55D-07 + + Cycle 21 Pass 1 IDiag 1: + E= -186.338137114437 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.83D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.338137114437 IErMin=13 ErrMin= 1.83D-08 + ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-14 BMatP= 3.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.600D-03-0.896D-03-0.147D-02 0.261D-02-0.925D-03 + Coeff-Com: 0.120D-02-0.308D-02 0.629D-02 0.958D-02-0.692D-01-0.773D-01 + Coeff-Com: 0.113D+01 + Coeff: 0.115D-02-0.600D-03-0.896D-03-0.147D-02 0.261D-02-0.925D-03 + Coeff: 0.120D-02-0.308D-02 0.629D-02 0.958D-02-0.692D-01-0.773D-01 + Coeff: 0.113D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=3.25D-08 DE=-1.14D-13 OVMax= 2.22D-07 + + SCF Done: E(UB3LYP) = -186.338137114 A.U. after 21 cycles + NFock= 21 Conv=0.31D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.5577 S= 0.8445 + = 0.00000000000 + KE= 1.859101275636D+02 PE=-5.660390806065D+02 EE= 1.300703247128D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.5577, after 0.7629 + Leave Link 502 at Thu Jul 27 12:59:30 2023, MaxMem= 1879048192 cpu: 13.1 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:30 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-7.38384461D-02 2.97552006D-02 7.57839530D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002077320 -0.000181710 0.002116310 + 2 8 -0.002353479 0.001033303 0.003261337 + 3 1 -0.001225213 -0.001189508 -0.002199558 + 4 1 0.002328451 0.001176399 -0.002769758 + 5 7 -0.000692706 -0.000529221 -0.000513589 + 6 1 -0.000134373 -0.000309264 0.000105257 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003261337 RMS 0.001657470 + Leave Link 716 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005182003 RMS 0.001775997 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38419 + R2 0.00877 0.39466 + R3 0.05526 -0.00497 0.31087 + R4 -0.03057 0.00158 0.07897 0.02146 + R5 -0.00488 0.00023 0.00456 -0.00470 0.39497 + A1 0.09172 0.00779 0.00032 0.00426 0.00052 + A2 0.07062 0.00315 -0.00129 0.00869 0.00105 + A3 0.00500 -0.00024 -0.00308 0.00643 -0.00164 + A4 -0.00171 0.00029 0.01487 -0.00676 0.00569 + D1 0.01359 -0.00177 -0.01347 0.00881 0.00015 + D2 0.00309 -0.00049 -0.00077 0.00034 -0.00024 + D3 0.00221 -0.00025 -0.00081 0.00059 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27950 + A2 0.02636 0.19402 + A3 -0.00054 0.00475 0.02373 + A4 -0.00056 0.00024 -0.00684 0.02239 + D1 -0.00583 -0.01098 0.00088 0.00423 0.03643 + D2 -0.00048 0.00344 0.00192 -0.00140 -0.00210 + D3 0.00050 0.00350 0.00127 -0.00048 -0.00149 + D2 D3 + D2 0.00502 + D3 0.00167 0.00218 + ITU= 0 + Eigenvalues --- -0.01011 0.00139 0.00539 0.01618 0.03359 + Eigenvalues --- 0.17234 0.22730 0.32387 0.39433 0.39535 + Eigenvalues --- 0.473351000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.89780 0.27918 -0.25898 -0.14607 0.13431 + A2 A1 D3 R5 R2 + 1 -0.07646 -0.04794 -0.03506 0.01068 -0.00838 + RFO step: Lambda0=4.238320285D-04 Lambda=-6.31259801D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.245 + Iteration 1 RMS(Cart)= 0.01568192 RMS(Int)= 0.00009104 + Iteration 2 RMS(Cart)= 0.00007182 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.22D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.51285 -0.00136 0.00000 0.00510 0.00510 2.51796 + R2 1.94713 0.00031 0.00000 -0.00020 -0.00020 1.94692 + R3 1.93114 0.00186 0.00000 -0.01151 -0.01151 1.91963 + R4 2.95009 -0.00123 0.00000 0.04489 0.04489 2.99497 + R5 1.95856 -0.00000 0.00000 0.00053 0.00053 1.95909 + A1 1.78288 0.00097 0.00000 -0.00132 -0.00132 1.78156 + A2 1.87870 0.00160 0.00000 -0.00176 -0.00176 1.87694 + A3 2.76448 -0.00011 0.00000 -0.01376 -0.01376 2.75072 + A4 2.08935 -0.00065 0.00000 0.01140 0.01140 2.10075 + D1 -2.78508 -0.00518 0.00000 0.00000 0.00000 -2.78508 + D2 1.76398 0.00029 0.00000 0.01393 0.01393 1.77791 + D3 -0.11682 0.00021 0.00000 0.00503 0.00503 -0.11179 + Item Value Threshold Converged? + Maximum Force 0.001864 0.000450 NO + RMS Force 0.001000 0.000300 NO + Maximum Displacement 0.032222 0.001800 NO + RMS Displacement 0.015694 0.001200 NO + Predicted change in Energy= 7.816184D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.730250 -1.535500 -0.078817 + 2 8 0 -0.525565 -2.104560 -0.096690 + 3 1 0 -2.281998 -2.215892 0.463487 + 4 1 0 0.153536 -1.377341 -0.301314 + 5 7 0 1.283914 -0.304724 -0.012255 + 6 1 0 1.566573 -0.090830 0.961967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.332447 0.000000 + 3 H 1.030268 1.846957 0.000000 + 4 H 1.903463 1.015823 2.686990 0.000000 + 5 N 3.256444 2.553576 4.073649 1.584871 0.000000 + 6 H 3.746912 3.090777 4.424462 2.290778 1.036704 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.12D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.342596 -0.485887 -0.082469 + 2 8 0 0.551245 0.580955 0.022537 + 3 1 0 2.126887 -0.234236 0.536410 + 4 1 0 -0.381471 0.299805 -0.265373 + 5 7 0 -1.895347 -0.139792 -0.101819 + 6 1 0 -2.286122 -0.333461 0.838682 + --------------------------------------------------------------------- + Rotational constants (GHZ): 48.0326556 5.5151013 5.0719378 + Leave Link 202 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 63.5342362435 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:31 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999998 0.001905 0.000334 0.000259 Ang= 0.22 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5579 S= 0.8446 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.310512340669 + Leave Link 401 at Thu Jul 27 12:59:32 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337892811123 + DIIS: error= 7.54D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337892811123 IErMin= 1 ErrMin= 7.54D-04 + ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 3.30D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.586 Goal= None Shift= 0.000 + Gap= 0.691 Goal= None Shift= 0.000 + RMSDP=2.33D-04 MaxDP=2.69D-03 OVMax= 2.07D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337996038787 Delta-E= -0.000103227664 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337996038787 IErMin= 1 ErrMin= 7.54D-04 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 3.30D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: 0.431D+00 0.569D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.426D+00 0.574D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.67D-04 MaxDP=1.98D-03 DE=-1.03D-04 OVMax= 1.59D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337994993539 Delta-E= 0.000001045247 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337996038787 IErMin= 1 ErrMin= 7.54D-04 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 2.48D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: -0.531D-01 0.505D+00 0.548D+00 + Coeff-En: 0.000D+00 0.503D+00 0.497D+00 + Coeff: -0.526D-01 0.505D+00 0.547D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=1.76D-03 DE= 1.05D-06 OVMax= 1.42D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.338056800981 Delta-E= -0.000061807441 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.338056800981 IErMin= 4 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.17D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.315D-01 0.971D-01 0.248D+00 0.687D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.314D-01 0.969D-01 0.247D+00 0.687D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=3.23D-04 DE=-6.18D-05 OVMax= 9.51D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.338059691534 Delta-E= -0.000002890553 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338059691534 IErMin= 5 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 1.22D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 + Coeff-Com: 0.260D-02-0.180D+00-0.158D-01 0.543D+00 0.650D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.259D-02-0.180D+00-0.158D-01 0.543D+00 0.650D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.66D-04 DE=-2.89D-06 OVMax= 1.23D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.338060995978 Delta-E= -0.000001304444 Rises=F Damp=F + DIIS: error= 4.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338060995978 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 4.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.772D-02-0.114D+00-0.475D-01 0.716D-01 0.332D+00 0.750D+00 + Coeff: 0.772D-02-0.114D+00-0.475D-01 0.716D-01 0.332D+00 0.750D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=1.18D-04 DE=-1.30D-06 OVMax= 4.85D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.338059864351 Delta-E= 0.000001131627 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.338059864351 IErMin= 1 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 3.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=1.18D-04 DE= 1.13D-06 OVMax= 1.78D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.338059895084 Delta-E= -0.000000030733 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.338059895084 IErMin= 1 ErrMin= 1.14D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 3.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.499D+00 0.501D+00 + Coeff: 0.499D+00 0.501D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=1.62D-05 DE=-3.07D-08 OVMax= 7.33D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.338059910920 Delta-E= -0.000000015836 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.338059910920 IErMin= 3 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 3.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00 0.272D+00 0.627D+00 + Coeff: 0.102D+00 0.272D+00 0.627D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.56D-05 DE=-1.58D-08 OVMax= 9.91D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.338059924548 Delta-E= -0.000000013628 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.338059924548 IErMin= 4 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D+00-0.203D+00 0.602D+00 0.984D+00 + Coeff: -0.384D+00-0.203D+00 0.602D+00 0.984D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.73D-06 MaxDP=3.67D-05 DE=-1.36D-08 OVMax= 2.26D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.338059951665 Delta-E= -0.000000027117 Rises=F Damp=F + DIIS: error= 9.74D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338059951665 IErMin= 5 ErrMin= 9.74D-06 + ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 7.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D+00-0.140D+00 0.254D+00 0.563D+00 0.550D+00 + Coeff: -0.227D+00-0.140D+00 0.254D+00 0.563D+00 0.550D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.52D-05 DE=-2.71D-08 OVMax= 9.79D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.338059962020 Delta-E= -0.000000010355 Rises=F Damp=F + DIIS: error= 9.52D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338059962020 IErMin= 6 ErrMin= 9.52D-06 + ErrMax= 9.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D+00 0.688D-01-0.386D+00-0.436D+00 0.561D+00 0.102D+01 + Coeff: 0.170D+00 0.688D-01-0.386D+00-0.436D+00 0.561D+00 0.102D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.50D-06 MaxDP=3.71D-05 DE=-1.04D-08 OVMax= 2.35D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.338059985743 Delta-E= -0.000000023723 Rises=F Damp=F + DIIS: error= 9.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.338059985743 IErMin= 7 ErrMin= 9.16D-06 + ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D+00 0.344D+00-0.325D+00-0.125D+01-0.185D+01-0.124D+01 + Coeff-Com: 0.481D+01 + Coeff: 0.507D+00 0.344D+00-0.325D+00-0.125D+01-0.185D+01-0.124D+01 + Coeff: 0.481D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=1.93D-04 DE=-2.37D-08 OVMax= 1.22D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.338060091748 Delta-E= -0.000000106006 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.338060091748 IErMin= 8 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.720D+00-0.397D+00 0.125D+01 0.159D+01-0.288D+00-0.191D+01 + Coeff-Com: -0.215D+01 0.363D+01 + Coeff: -0.720D+00-0.397D+00 0.125D+01 0.159D+01-0.288D+00-0.191D+01 + Coeff: -0.215D+01 0.363D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=3.16D-05 MaxDP=4.69D-04 DE=-1.06D-07 OVMax= 2.98D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.338060230179 Delta-E= -0.000000138431 Rises=F Damp=F + DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.338060230179 IErMin= 9 ErrMin= 1.83D-06 + ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D-01-0.215D-01-0.487D-01 0.214D+00 0.381D-01 0.779D+00 + Coeff-Com: -0.847D+00-0.431D+00 0.136D+01 + Coeff: -0.492D-01-0.215D-01-0.487D-01 0.214D+00 0.381D-01 0.779D+00 + Coeff: -0.847D+00-0.431D+00 0.136D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=8.35D-06 MaxDP=1.24D-04 DE=-1.38D-07 OVMax= 7.87D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.338060238413 Delta-E= -0.000000008235 Rises=F Damp=F + DIIS: error= 2.91D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.338060238413 IErMin=10 ErrMin= 2.91D-07 + ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 3.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.804D-01 0.448D-01-0.133D+00-0.187D+00 0.929D-02 0.233D+00 + Coeff-Com: 0.296D+00-0.498D+00 0.856D-01 0.107D+01 + Coeff: 0.804D-01 0.448D-01-0.133D+00-0.187D+00 0.929D-02 0.233D+00 + Coeff: 0.296D+00-0.498D+00 0.856D-01 0.107D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=1.98D-05 DE=-8.23D-09 OVMax= 1.26D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.338060238618 Delta-E= -0.000000000205 Rises=F Damp=F + DIIS: error= 6.89D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.338060238618 IErMin=11 ErrMin= 6.89D-08 + ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-02 0.351D-02 0.122D-02-0.130D-01-0.260D-01-0.525D-01 + Coeff-Com: 0.890D-01 0.103D-01-0.747D-01-0.198D-02 0.106D+01 + Coeff: 0.501D-02 0.351D-02 0.122D-02-0.130D-01-0.260D-01-0.525D-01 + Coeff: 0.890D-01 0.103D-01-0.747D-01-0.198D-02 0.106D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=1.88D-06 DE=-2.05D-10 OVMax= 1.21D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.338060238621 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.77D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.338060238621 IErMin=12 ErrMin= 5.77D-08 + ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-02-0.144D-02 0.255D-02 0.138D-01-0.220D-01 0.347D-02 + Coeff-Com: -0.138D-01 0.337D-01-0.995D-02-0.105D+00 0.101D-01 0.109D+01 + Coeff: -0.371D-02-0.144D-02 0.255D-02 0.138D-01-0.220D-01 0.347D-02 + Coeff: -0.138D-01 0.337D-01-0.995D-02-0.105D+00 0.101D-01 0.109D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=2.45D-07 DE=-2.90D-12 OVMax= 1.54D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.338060238621 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.13D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.338060238621 IErMin=13 ErrMin= 1.13D-08 + ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-03 0.106D-03-0.109D-02 0.182D-02-0.223D-02 0.881D-02 + Coeff-Com: -0.701D-02-0.118D-02 0.318D-02-0.173D-02-0.104D+00 0.957D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.101D-03 0.106D-03-0.109D-02 0.182D-02-0.223D-02 0.881D-02 + Coeff: -0.701D-02-0.118D-02 0.318D-02-0.173D-02-0.104D+00 0.957D-01 + Coeff: 0.101D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=3.37D-09 MaxDP=2.87D-08 DE=-6.82D-13 OVMax= 2.29D-07 + + SCF Done: E(UB3LYP) = -186.338060239 A.U. after 19 cycles + NFock= 19 Conv=0.34D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.5725 S= 0.8500 + = 0.00000000000 + KE= 1.859117709420D+02 PE=-5.656820505557D+02 EE= 1.298979831316D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.5725, after 0.7632 + Leave Link 502 at Thu Jul 27 12:59:33 2023, MaxMem= 1879048192 cpu: 12.9 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:33 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.25032239D-01 3.39341864D-02 7.55418797D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001766820 0.000443567 0.002337142 + 2 8 -0.001738413 0.000754970 0.003586457 + 3 1 -0.001163208 -0.001391107 -0.002477460 + 4 1 0.001733546 0.000792818 -0.003152476 + 5 7 -0.000504846 -0.000378240 -0.000361397 + 6 1 -0.000093899 -0.000222008 0.000067734 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003586457 RMS 0.001646958 + Leave Link 716 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005781842 RMS 0.001822320 + Search for a saddle point. + Step number 2 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38385 + R2 0.00876 0.39466 + R3 0.05511 -0.00495 0.31208 + R4 -0.03195 0.00152 0.07611 0.01980 + R5 -0.00487 0.00022 0.00450 -0.00458 0.39497 + A1 0.09171 0.00779 0.00044 0.00402 0.00052 + A2 0.07085 0.00315 -0.00134 0.00989 0.00105 + A3 0.00536 -0.00022 -0.00215 0.00656 -0.00168 + A4 -0.00212 0.00028 0.01420 -0.00755 0.00572 + D1 0.01346 -0.00177 -0.01336 0.00802 0.00014 + D2 0.00274 -0.00051 -0.00173 0.00032 -0.00020 + D3 0.00210 -0.00026 -0.00117 0.00066 -0.00016 + A1 A2 A3 A4 D1 + A1 0.27952 + A2 0.02635 0.19389 + A3 -0.00046 0.00441 0.02380 + A4 -0.00061 0.00058 -0.00670 0.02210 + D1 -0.00581 -0.01092 0.00111 0.00402 0.03641 + D2 -0.00057 0.00377 0.00181 -0.00151 -0.00233 + D3 0.00047 0.00362 0.00121 -0.00051 -0.00158 + D2 D3 + D2 0.00516 + D3 0.00175 0.00221 + ITU= 0 0 + Eigenvalues --- -0.01092 0.00139 0.00555 0.01628 0.03358 + Eigenvalues --- 0.17244 0.22727 0.32352 0.39433 0.39535 + Eigenvalues --- 0.473241000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.89684 0.29123 -0.24918 -0.13778 0.13726 + A2 A1 D3 R5 R2 + 1 -0.08335 -0.04717 -0.04002 0.01012 -0.00813 + RFO step: Lambda0=2.250342461D-04 Lambda=-3.22062097D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.347 + Iteration 1 RMS(Cart)= 0.01600693 RMS(Int)= 0.00009181 + Iteration 2 RMS(Cart)= 0.00006792 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.34D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.51796 -0.00095 0.00000 0.00526 0.00526 2.52322 + R2 1.94692 0.00024 0.00000 -0.00017 -0.00017 1.94675 + R3 1.91963 0.00159 0.00000 -0.01073 -0.01073 1.90890 + R4 2.99497 -0.00089 0.00000 0.04495 0.04495 3.03992 + R5 1.95909 -0.00001 0.00000 0.00048 0.00048 1.95957 + A1 1.78156 0.00075 0.00000 -0.00120 -0.00120 1.78036 + A2 1.87694 0.00114 0.00000 -0.00215 -0.00215 1.87479 + A3 2.75072 -0.00008 0.00000 -0.01292 -0.01292 2.73780 + A4 2.10075 -0.00046 0.00000 0.01271 0.01271 2.11346 + D1 -2.78508 -0.00578 0.00000 0.00000 0.00000 -2.78508 + D2 1.77791 0.00021 0.00000 0.01329 0.01329 1.79120 + D3 -0.11179 0.00016 0.00000 0.00328 0.00328 -0.10851 + Item Value Threshold Converged? + Maximum Force 0.001591 0.000450 NO + RMS Force 0.000764 0.000300 NO + Maximum Displacement 0.033386 0.001800 NO + RMS Displacement 0.016018 0.001200 NO + Predicted change in Energy= 5.553041D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.737223 -1.540853 -0.084838 + 2 8 0 -0.528373 -2.107776 -0.095605 + 3 1 0 -2.286326 -2.217390 0.464751 + 4 1 0 0.143375 -1.383532 -0.306832 + 5 7 0 1.290518 -0.296594 -0.006157 + 6 1 0 1.584240 -0.082703 0.965059 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.335229 0.000000 + 3 H 1.030177 1.848354 0.000000 + 4 H 1.900179 1.010144 2.682183 0.000000 + 5 N 3.274384 2.568413 4.087178 1.608657 0.000000 + 6 H 3.776322 3.112726 4.448425 2.320766 1.036958 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.14D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.349882 -0.486618 -0.081999 + 2 8 0 0.555447 0.581521 0.021858 + 3 1 0 2.128613 -0.236222 0.544215 + 4 1 0 -0.368924 0.300675 -0.273193 + 5 7 0 -1.906158 -0.141042 -0.101222 + 6 1 0 -2.309340 -0.323001 0.836657 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.9126151 5.4534147 5.0190853 + Leave Link 202 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 63.3435372304 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:34 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.001493 0.000342 0.000297 Ang= 0.18 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5728 S= 0.8501 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.309273717008 + Leave Link 401 at Thu Jul 27 12:59:35 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337850246777 + DIIS: error= 6.85D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337850246777 IErMin= 1 ErrMin= 6.85D-04 + ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 3.00D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.589 Goal= None Shift= 0.000 + Gap= 0.695 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=2.49D-03 OVMax= 1.97D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337946940133 Delta-E= -0.000096693356 Rises=F Damp=F + DIIS: error= 1.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337946940133 IErMin= 1 ErrMin= 6.85D-04 + ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 3.00D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 + Coeff-Com: 0.417D+00 0.583D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.413D+00 0.587D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=1.73D-03 DE=-9.67D-05 OVMax= 1.44D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337947013005 Delta-E= -0.000000072872 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337947013005 IErMin= 1 ErrMin= 6.85D-04 + ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 + Coeff-Com: -0.527D-01 0.505D+00 0.548D+00 + Coeff-En: 0.000D+00 0.500D+00 0.500D+00 + Coeff: -0.522D-01 0.505D+00 0.548D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.15D-04 MaxDP=1.52D-03 DE=-7.29D-08 OVMax= 1.28D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337999462605 Delta-E= -0.000052449600 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337999462605 IErMin= 4 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 1.86D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: -0.255D-01 0.301D-01 0.192D+00 0.804D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.254D-01 0.301D-01 0.191D+00 0.804D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.03D-05 MaxDP=2.97D-04 DE=-5.24D-05 OVMax= 1.01D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.338001782887 Delta-E= -0.000002320282 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338001782887 IErMin= 5 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 9.06D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.301D-02-0.176D+00-0.211D-01 0.596D+00 0.599D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.300D-02-0.176D+00-0.211D-01 0.595D+00 0.599D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.47D-05 MaxDP=1.32D-04 DE=-2.32D-06 OVMax= 1.12D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.338002677481 Delta-E= -0.000000894594 Rises=F Damp=F + DIIS: error= 4.51D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338002677481 IErMin= 6 ErrMin= 4.51D-05 + ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 3.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D-02-0.113D+00-0.471D-01 0.106D+00 0.352D+00 0.694D+00 + Coeff: 0.737D-02-0.113D+00-0.471D-01 0.106D+00 0.352D+00 0.694D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=6.79D-06 MaxDP=1.05D-04 DE=-8.95D-07 OVMax= 4.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.338001571295 Delta-E= 0.000001106186 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.338001571295 IErMin= 1 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=6.79D-06 MaxDP=1.05D-04 DE= 1.11D-06 OVMax= 1.61D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.338001595319 Delta-E= -0.000000024024 Rises=F Damp=F + DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.338001595319 IErMin= 1 ErrMin= 1.02D-05 + ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D+00 0.486D+00 + Coeff: 0.514D+00 0.486D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.52D-05 DE=-2.40D-08 OVMax= 6.49D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.338001608399 Delta-E= -0.000000013081 Rises=F Damp=F + DIIS: error= 9.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.338001608399 IErMin= 3 ErrMin= 9.47D-06 + ErrMax= 9.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00 0.263D+00 0.630D+00 + Coeff: 0.107D+00 0.263D+00 0.630D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=1.33D-05 DE=-1.31D-08 OVMax= 8.81D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.338001619374 Delta-E= -0.000000010975 Rises=F Damp=F + DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.338001619374 IErMin= 4 ErrMin= 9.10D-06 + ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 9.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D+00-0.198D+00 0.518D+00 0.105D+01 + Coeff: -0.373D+00-0.198D+00 0.518D+00 0.105D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=3.23D-05 DE=-1.10D-08 OVMax= 2.05D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.338001640973 Delta-E= -0.000000021599 Rises=F Damp=F + DIIS: error= 8.71D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.338001640973 IErMin= 5 ErrMin= 8.71D-06 + ErrMax= 8.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 5.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D+00-0.105D+00 0.131D+00 0.437D+00 0.702D+00 + Coeff: -0.166D+00-0.105D+00 0.131D+00 0.437D+00 0.702D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.61D-05 DE=-2.16D-08 OVMax= 1.05D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.338001650735 Delta-E= -0.000000009762 Rises=F Damp=F + DIIS: error= 8.51D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.338001650735 IErMin= 6 ErrMin= 8.51D-06 + ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 3.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00 0.514D-01-0.295D+00-0.389D+00 0.747D+00 0.752D+00 + Coeff: 0.134D+00 0.514D-01-0.295D+00-0.389D+00 0.747D+00 0.752D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.82D-06 MaxDP=2.67D-05 DE=-9.76D-09 OVMax= 1.71D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.338001666253 Delta-E= -0.000000015518 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.338001666253 IErMin= 7 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 3.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00 0.316D+00-0.260D+00-0.120D+01-0.239D+01-0.712D+00 + Coeff-Com: 0.478D+01 + Coeff: 0.467D+00 0.316D+00-0.260D+00-0.120D+01-0.239D+01-0.712D+00 + Coeff: 0.478D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.63D-04 DE=-1.55D-08 OVMax= 1.05D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.338001749907 Delta-E= -0.000000083654 Rises=F Damp=F + DIIS: error= 6.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.338001749907 IErMin= 8 ErrMin= 6.71D-06 + ErrMax= 6.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D+00-0.387D+00 0.114D+01 0.177D+01-0.613D+00-0.207D+01 + Coeff-Com: -0.225D+01 0.413D+01 + Coeff: -0.711D+00-0.387D+00 0.114D+01 0.177D+01-0.613D+00-0.207D+01 + Coeff: -0.225D+01 0.413D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=4.80D-04 DE=-8.37D-08 OVMax= 3.11D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.338001889036 Delta-E= -0.000000139129 Rises=F Damp=F + DIIS: error= 1.92D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.338001889036 IErMin= 9 ErrMin= 1.92D-06 + ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.706D-01-0.377D-01 0.807D-02 0.220D+00 0.230D+00 0.853D+00 + Coeff-Com: -0.119D+01-0.393D+00 0.138D+01 + Coeff: -0.706D-01-0.377D-01 0.807D-02 0.220D+00 0.230D+00 0.853D+00 + Coeff: -0.119D+01-0.393D+00 0.138D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=9.77D-06 MaxDP=1.43D-04 DE=-1.39D-07 OVMax= 9.26D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.338001899114 Delta-E= -0.000000010078 Rises=F Damp=F + DIIS: error= 3.17D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.338001899114 IErMin=10 ErrMin= 3.17D-07 + ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 3.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-01 0.430D-01-0.116D+00-0.212D+00 0.618D-01 0.215D+00 + Coeff-Com: 0.334D+00-0.555D+00 0.603D-01 0.109D+01 + Coeff: 0.785D-01 0.430D-01-0.116D+00-0.212D+00 0.618D-01 0.215D+00 + Coeff: 0.334D+00-0.555D+00 0.603D-01 0.109D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=2.39D-05 DE=-1.01D-08 OVMax= 1.55D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.338001899373 Delta-E= -0.000000000258 Rises=F Damp=F + DIIS: error= 6.16D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.338001899373 IErMin=11 ErrMin= 6.16D-08 + ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.646D-02 0.417D-02-0.621D-03-0.166D-01-0.324D-01-0.560D-01 + Coeff-Com: 0.114D+00-0.745D-02-0.613D-01 0.195D-01 0.103D+01 + Coeff: 0.646D-02 0.417D-02-0.621D-03-0.166D-01-0.324D-01-0.560D-01 + Coeff: 0.114D+00-0.745D-02-0.613D-01 0.195D-01 0.103D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=2.12D-06 DE=-2.58D-10 OVMax= 1.39D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.338001899376 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.17D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.338001899376 IErMin=12 ErrMin= 4.17D-08 + ErrMax= 4.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-13 BMatP= 1.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-02-0.990D-03 0.247D-02 0.911D-02-0.266D-01 0.128D-01 + Coeff-Com: -0.132D-01 0.283D-01-0.333D-02-0.916D-01 0.157D-01 0.107D+01 + Coeff: -0.252D-02-0.990D-03 0.247D-02 0.911D-02-0.266D-01 0.128D-01 + Coeff: -0.132D-01 0.283D-01-0.333D-02-0.916D-01 0.157D-01 0.107D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=2.41D-07 DE=-3.04D-12 OVMax= 1.62D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.338001899376 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.72D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.338001899376 IErMin=13 ErrMin= 7.72D-09 + ErrMax= 7.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 6.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D-04 0.115D-03-0.527D-03 0.838D-03-0.215D-02 0.103D-01 + Coeff-Com: -0.783D-02-0.156D-02 0.298D-02-0.335D-02-0.107D+00 0.666D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.232D-04 0.115D-03-0.527D-03 0.838D-03-0.215D-02 0.103D-01 + Coeff: -0.783D-02-0.156D-02 0.298D-02-0.335D-02-0.107D+00 0.666D-01 + Coeff: 0.104D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=3.07D-09 MaxDP=2.42D-08 DE=-5.68D-13 OVMax= 2.00D-07 + + SCF Done: E(UB3LYP) = -186.338001899 A.U. after 19 cycles + NFock= 19 Conv=0.31D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.5866 S= 0.8552 + = 0.00000000000 + KE= 1.859132224122D+02 PE=-5.653162231127D+02 EE= 1.297214615707D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.5866, after 0.7634 + Leave Link 502 at Thu Jul 27 12:59:36 2023, MaxMem= 1879048192 cpu: 12.9 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:36 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.74819741D-01 3.63530838D-02 7.52412863D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001611675 0.000949202 0.002530139 + 2 8 -0.001466370 0.000458854 0.003952120 + 3 1 -0.001092454 -0.001589760 -0.002737211 + 4 1 0.001357786 0.000587327 -0.003545528 + 5 7 -0.000347666 -0.000256331 -0.000238616 + 6 1 -0.000062971 -0.000149292 0.000039097 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003952120 RMS 0.001734036 + Leave Link 716 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006348743 RMS 0.001928031 + Search for a saddle point. + Step number 3 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38440 + R2 0.00873 0.39467 + R3 0.05321 -0.00483 0.31819 + R4 -0.03023 0.00136 0.06858 0.01850 + R5 -0.00483 0.00022 0.00436 -0.00449 0.39498 + A1 0.09160 0.00780 0.00085 0.00368 0.00051 + A2 0.07071 0.00316 -0.00083 0.00965 0.00104 + A3 0.00488 -0.00017 0.00002 0.00701 -0.00170 + A4 -0.00166 0.00024 0.01215 -0.00795 0.00574 + D1 0.01335 -0.00176 -0.01302 0.00740 0.00013 + D2 0.00324 -0.00056 -0.00394 -0.00015 -0.00018 + D3 0.00223 -0.00027 -0.00177 0.00051 -0.00015 + A1 A2 A3 A4 D1 + A1 0.27954 + A2 0.02638 0.19392 + A3 -0.00036 0.00448 0.02365 + A4 -0.00070 0.00051 -0.00656 0.02197 + D1 -0.00578 -0.01088 0.00129 0.00385 0.03642 + D2 -0.00066 0.00371 0.00198 -0.00165 -0.00251 + D3 0.00045 0.00360 0.00126 -0.00055 -0.00163 + D2 D3 + D2 0.00499 + D3 0.00169 0.00220 + ITU= 0 0 0 + Eigenvalues --- -0.00766 0.00139 0.00527 0.01627 0.03357 + Eigenvalues --- 0.17236 0.22736 0.32546 0.39436 0.39536 + Eigenvalues --- 0.473271000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.89980 0.30544 -0.22221 -0.14372 0.12772 + A2 D3 A1 R5 R2 + 1 -0.07971 -0.04834 -0.04346 0.00926 -0.00728 + RFO step: Lambda0=1.709475591D-04 Lambda=-2.04506943D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.337 + Iteration 1 RMS(Cart)= 0.01631160 RMS(Int)= 0.00009510 + Iteration 2 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.35D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.52322 -0.00074 0.00000 0.00512 0.00512 2.52833 + R2 1.94675 0.00017 0.00000 -0.00019 -0.00019 1.94656 + R3 1.90890 0.00154 0.00000 -0.00938 -0.00938 1.89952 + R4 3.03992 -0.00060 0.00000 0.04505 0.04505 3.08497 + R5 1.95957 -0.00001 0.00000 0.00042 0.00042 1.95999 + A1 1.78036 0.00051 0.00000 -0.00132 -0.00132 1.77904 + A2 1.87479 0.00077 0.00000 -0.00260 -0.00260 1.87218 + A3 2.73780 -0.00005 0.00000 -0.01146 -0.01146 2.72634 + A4 2.11346 -0.00030 0.00000 0.01467 0.01467 2.12813 + D1 -2.78508 -0.00635 0.00000 0.00000 -0.00000 -2.78508 + D2 1.79120 0.00014 0.00000 0.01158 0.01158 1.80279 + D3 -0.10851 0.00010 0.00000 -0.00162 -0.00162 -0.11012 + Item Value Threshold Converged? + Maximum Force 0.001543 0.000450 NO + RMS Force 0.000625 0.000300 NO + Maximum Displacement 0.033518 0.001800 NO + RMS Displacement 0.016320 0.001200 NO + Predicted change in Energy= 4.233389D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.744187 -1.545541 -0.089464 + 2 8 0 -0.531999 -2.111782 -0.096134 + 3 1 0 -2.290925 -2.219331 0.465637 + 4 1 0 0.133323 -1.389967 -0.312291 + 5 7 0 1.298022 -0.289665 0.000523 + 6 1 0 1.601977 -0.072561 0.968107 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.337937 0.000000 + 3 H 1.030075 1.849588 0.000000 + 4 H 1.897076 1.005183 2.677684 0.000000 + 5 N 3.292470 2.584265 4.101278 1.632496 0.000000 + 6 H 3.805908 3.137655 4.473900 2.352004 1.037180 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.10D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.356772 -0.487750 -0.082056 + 2 8 0 0.560473 0.582379 0.021893 + 3 1 0 2.130632 -0.239645 0.550903 + 4 1 0 -0.356564 0.302358 -0.279807 + 5 7 0 -1.917367 -0.141306 -0.100644 + 6 1 0 -2.333693 -0.318361 0.832665 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.7526218 5.3913169 4.9650246 + Leave Link 202 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 63.1477379340 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:37 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000423 0.000341 0.000396 Ang= 0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5869 S= 0.8553 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.308082505397 + Leave Link 401 at Thu Jul 27 12:59:38 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337830417796 + DIIS: error= 6.82D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337830417796 IErMin= 1 ErrMin= 6.82D-04 + ErrMax= 6.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.50D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.594 Goal= None Shift= 0.000 + Gap= 0.699 Goal= None Shift= 0.000 + RMSDP=2.05D-04 MaxDP=2.19D-03 OVMax= 1.85D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337912466680 Delta-E= -0.000082048884 Rises=F Damp=F + DIIS: error= 9.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337912466680 IErMin= 1 ErrMin= 6.82D-04 + ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.50D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03 + Coeff-Com: 0.415D+00 0.585D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.412D+00 0.588D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.36D-04 MaxDP=1.54D-03 DE=-8.20D-05 OVMax= 1.26D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337915891977 Delta-E= -0.000003425297 Rises=F Damp=F + DIIS: error= 8.56D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337915891977 IErMin= 1 ErrMin= 6.82D-04 + ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.76D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 + Coeff-Com: -0.517D-01 0.493D+00 0.558D+00 + Coeff-En: 0.000D+00 0.483D+00 0.517D+00 + Coeff: -0.513D-01 0.493D+00 0.558D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.00D-04 MaxDP=1.24D-03 DE=-3.43D-06 OVMax= 1.11D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337955940426 Delta-E= -0.000040048449 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337955940426 IErMin= 4 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.42D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: -0.185D-01-0.492D-01 0.128D+00 0.939D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-01-0.491D-01 0.128D+00 0.939D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=2.47D-04 DE=-4.00D-05 OVMax= 9.74D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337957757547 Delta-E= -0.000001817121 Rises=F Damp=F + DIIS: error= 9.22D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337957757547 IErMin= 5 ErrMin= 9.22D-05 + ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-02-0.175D+00-0.337D-01 0.601D+00 0.603D+00 + Coeff: 0.440D-02-0.175D+00-0.337D-01 0.601D+00 0.603D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=1.04D-04 DE=-1.82D-06 OVMax= 8.79D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337958225313 Delta-E= -0.000000467766 Rises=F Damp=F + DIIS: error= 3.65D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337958225313 IErMin= 6 ErrMin= 3.65D-05 + ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.687D-02-0.110D+00-0.470D-01 0.148D+00 0.408D+00 0.595D+00 + Coeff: 0.687D-02-0.110D+00-0.470D-01 0.148D+00 0.408D+00 0.595D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.24D-06 MaxDP=8.17D-05 DE=-4.68D-07 OVMax= 3.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337957074602 Delta-E= 0.000001150710 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337957074602 IErMin= 1 ErrMin= 8.03D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 2.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.24D-06 MaxDP=8.17D-05 DE= 1.15D-06 OVMax= 1.38D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337957088732 Delta-E= -0.000000014130 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337957088732 IErMin= 1 ErrMin= 8.03D-06 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 2.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D+00 0.439D+00 + Coeff: 0.561D+00 0.439D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.38D-05 DE=-1.41D-08 OVMax= 5.01D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337957099171 Delta-E= -0.000000010439 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337957099171 IErMin= 3 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 2.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00 0.245D+00 0.623D+00 + Coeff: 0.132D+00 0.245D+00 0.623D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=9.00D-07 MaxDP=1.01D-05 DE=-1.04D-08 OVMax= 6.85D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337957106392 Delta-E= -0.000000007221 Rises=F Damp=F + DIIS: error= 7.24D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337957106392 IErMin= 4 ErrMin= 7.24D-06 + ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 6.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D+00-0.179D+00 0.357D+00 0.119D+01 + Coeff: -0.363D+00-0.179D+00 0.357D+00 0.119D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=2.57D-05 DE=-7.22D-09 OVMax= 1.67D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337957120356 Delta-E= -0.000000013964 Rises=F Damp=F + DIIS: error= 6.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337957120356 IErMin= 5 ErrMin= 6.93D-06 + ErrMax= 6.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 3.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-01-0.315D-01-0.741D-01 0.386D-01 0.110D+01 + Coeff: -0.292D-01-0.315D-01-0.741D-01 0.386D-01 0.110D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.85D-05 DE=-1.40D-08 OVMax= 1.22D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337957129321 Delta-E= -0.000000008965 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337957129321 IErMin= 6 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.986D-01 0.364D-01-0.169D+00-0.346D+00 0.784D+00 0.597D+00 + Coeff: 0.986D-01 0.364D-01-0.169D+00-0.346D+00 0.784D+00 0.597D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=1.39D-05 DE=-8.96D-09 OVMax= 9.08D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337957135822 Delta-E= -0.000000006501 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337957135822 IErMin= 7 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D+00 0.231D+00-0.853D-01-0.101D+01-0.295D+01 0.985D+00 + Coeff-Com: 0.347D+01 + Coeff: 0.363D+00 0.231D+00-0.853D-01-0.101D+01-0.295D+01 0.985D+00 + Coeff: 0.347D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=7.44D-06 MaxDP=1.08D-04 DE=-6.50D-09 OVMax= 7.11D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337957182353 Delta-E= -0.000000046531 Rises=F Damp=F + DIIS: error= 5.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337957182353 IErMin= 8 ErrMin= 5.71D-06 + ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.634D+00-0.315D+00 0.796D+00 0.196D+01-0.156D+01-0.319D+01 + Coeff-Com: -0.954D+00 0.489D+01 + Coeff: -0.634D+00-0.315D+00 0.796D+00 0.196D+01-0.156D+01-0.319D+01 + Coeff: -0.954D+00 0.489D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.97D-05 MaxDP=4.30D-04 DE=-4.65D-08 OVMax= 2.83D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337957293277 Delta-E= -0.000000110924 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337957293277 IErMin= 9 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.754D-01-0.485D-01 0.207D-01 0.192D+00 0.854D+00 0.633D+00 + Coeff-Com: -0.164D+01-0.371D+00 0.143D+01 + Coeff: -0.754D-01-0.485D-01 0.207D-01 0.192D+00 0.854D+00 0.633D+00 + Coeff: -0.164D+01-0.371D+00 0.143D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=1.56D-04 DE=-1.11D-07 OVMax= 1.03D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337957304110 Delta-E= -0.000000010833 Rises=F Damp=F + DIIS: error= 3.10D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337957304110 IErMin=10 ErrMin= 3.10D-07 + ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-01 0.344D-01-0.782D-01-0.229D+00 0.160D+00 0.339D+00 + Coeff-Com: 0.193D+00-0.630D+00 0.290D-01 0.111D+01 + Coeff: 0.689D-01 0.344D-01-0.782D-01-0.229D+00 0.160D+00 0.339D+00 + Coeff: 0.193D+00-0.630D+00 0.290D-01 0.111D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=2.63D-05 DE=-1.08D-08 OVMax= 1.73D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337957304383 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 4.22D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337957304383 IErMin=11 ErrMin= 4.22D-08 + ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-13 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-02 0.357D-02 0.878D-03-0.115D-01-0.681D-01-0.352D-01 + Coeff-Com: 0.128D+00-0.839D-02-0.637D-01 0.216D-01 0.103D+01 + Coeff: 0.513D-02 0.357D-02 0.878D-03-0.115D-01-0.681D-01-0.352D-01 + Coeff: 0.128D+00-0.839D-02-0.637D-01 0.216D-01 0.103D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.13D-06 DE=-2.73D-10 OVMax= 1.41D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337957304386 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337957304386 IErMin=12 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 8.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02-0.759D-03 0.263D-02 0.652D-02-0.273D-01 0.168D-01 + Coeff-Com: -0.180D-01 0.296D-01-0.108D-02-0.737D-01 0.213D-01 0.105D+01 + Coeff: -0.186D-02-0.759D-03 0.263D-02 0.652D-02-0.273D-01 0.168D-01 + Coeff: -0.180D-01 0.296D-01-0.108D-02-0.737D-01 0.213D-01 0.105D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=2.18D-07 DE=-2.53D-12 OVMax= 1.50D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337957304386 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 6.65D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337957304386 IErMin=13 ErrMin= 6.65D-09 + ErrMax= 6.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 3.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-04 0.417D-04 0.103D-03-0.115D-03 0.134D-02 0.104D-01 + Coeff-Com: -0.107D-01-0.204D-02 0.278D-02-0.948D-03-0.108D+00 0.114D-01 + Coeff-Com: 0.110D+01 + Coeff: 0.490D-04 0.417D-04 0.103D-03-0.115D-03 0.134D-02 0.104D-01 + Coeff: -0.107D-01-0.204D-02 0.278D-02-0.948D-03-0.108D+00 0.114D-01 + Coeff: 0.110D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.49D-09 MaxDP=1.92D-08 DE=-1.14D-13 OVMax= 1.56D-07 + + SCF Done: E(UB3LYP) = -186.337957304 A.U. after 19 cycles + NFock= 19 Conv=0.25D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.5999 S= 0.8601 + = 0.00000000000 + KE= 1.859142563497D+02 PE=-5.649400732824D+02 EE= 1.295401216943D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.5999, after 0.7637 + Leave Link 502 at Thu Jul 27 12:59:39 2023, MaxMem= 1879048192 cpu: 12.7 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:39 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-2.22837016D-01 3.46982218D-02 7.48538067D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001527462 0.001327188 0.002718635 + 2 8 -0.001243281 0.000324613 0.004279976 + 3 1 -0.001070292 -0.001766651 -0.002976041 + 4 1 0.001075521 0.000393397 -0.003883307 + 5 7 -0.000247102 -0.000178857 -0.000161035 + 6 1 -0.000042307 -0.000099689 0.000021773 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004279976 RMS 0.001842417 + Leave Link 716 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006886471 RMS 0.002053348 + Search for a saddle point. + Step number 4 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38490 + R2 0.00869 0.39467 + R3 0.05158 -0.00472 0.32320 + R4 -0.02864 0.00120 0.06167 0.01742 + R5 -0.00480 0.00022 0.00426 -0.00442 0.39498 + A1 0.09149 0.00780 0.00123 0.00335 0.00050 + A2 0.07057 0.00317 -0.00030 0.00941 0.00103 + A3 0.00445 -0.00013 0.00186 0.00722 -0.00172 + A4 -0.00118 0.00019 0.01003 -0.00842 0.00576 + D1 0.01324 -0.00175 -0.01272 0.00679 0.00013 + D2 0.00367 -0.00060 -0.00578 -0.00044 -0.00016 + D3 0.00222 -0.00027 -0.00170 0.00053 -0.00015 + A1 A2 A3 A4 D1 + A1 0.27957 + A2 0.02641 0.19395 + A3 -0.00027 0.00455 0.02361 + A4 -0.00080 0.00044 -0.00646 0.02179 + D1 -0.00576 -0.01084 0.00145 0.00366 0.03644 + D2 -0.00075 0.00364 0.00203 -0.00178 -0.00268 + D3 0.00045 0.00360 0.00126 -0.00054 -0.00162 + D2 D3 + D2 0.00492 + D3 0.00170 0.00220 + ITU= 0 0 0 0 + Eigenvalues --- -0.00507 0.00137 0.00512 0.01630 0.03355 + Eigenvalues --- 0.17232 0.22746 0.32711 0.39438 0.39536 + Eigenvalues --- 0.473291000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.90026 0.32357 -0.19718 -0.14464 0.11844 + A2 D3 A1 R5 R2 + 1 -0.07592 -0.05948 -0.03973 0.00842 -0.00648 + RFO step: Lambda0=1.418043337D-04 Lambda=-1.43847297D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.304 + Iteration 1 RMS(Cart)= 0.01680367 RMS(Int)= 0.00009695 + Iteration 2 RMS(Cart)= 0.00005997 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.38D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.52833 -0.00060 0.00000 0.00496 0.00496 2.53329 + R2 1.94656 0.00012 0.00000 -0.00020 -0.00020 1.94635 + R3 1.89952 0.00147 0.00000 -0.00832 -0.00832 1.89120 + R4 3.08497 -0.00042 0.00000 0.04502 0.04502 3.12999 + R5 1.95999 -0.00001 0.00000 0.00037 0.00037 1.96036 + A1 1.77904 0.00036 0.00000 -0.00138 -0.00138 1.77766 + A2 1.87218 0.00053 0.00000 -0.00287 -0.00287 1.86931 + A3 2.72634 -0.00002 0.00000 -0.00986 -0.00986 2.71648 + A4 2.12813 -0.00020 0.00000 0.01646 0.01646 2.14459 + D1 -2.78508 -0.00689 0.00000 0.00000 0.00000 -2.78508 + D2 1.80279 0.00009 0.00000 0.00995 0.00995 1.81273 + D3 -0.11012 0.00007 0.00000 -0.00599 -0.00599 -0.11611 + Item Value Threshold Converged? + Maximum Force 0.001468 0.000450 NO + RMS Force 0.000537 0.000300 NO + Maximum Displacement 0.033845 0.001800 NO + RMS Displacement 0.016808 0.001200 NO + Predicted change in Energy= 3.304709D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.751175 -1.549602 -0.092820 + 2 8 0 -0.536363 -2.116443 -0.098104 + 3 1 0 -2.295826 -2.221777 0.466079 + 4 1 0 0.123367 -1.396600 -0.317528 + 5 7 0 1.306321 -0.283847 0.007717 + 6 1 0 1.619887 -0.060579 0.971033 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.340561 0.000000 + 3 H 1.029967 1.850704 0.000000 + 4 H 1.894151 1.000782 2.673471 0.000000 + 5 N 3.310669 2.600979 4.115961 1.656317 0.000000 + 6 H 3.835757 3.165288 4.500951 2.384306 1.037377 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.94D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.363314 -0.489233 -0.082556 + 2 8 0 0.566215 0.583470 0.022536 + 3 1 0 2.133029 -0.244247 0.556468 + 4 1 0 -0.344399 0.304791 -0.285172 + 5 7 0 -1.928910 -0.140690 -0.100084 + 6 1 0 -2.359172 -0.318841 0.826893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.5628348 5.3290225 4.9100900 + Leave Link 202 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 62.9486019239 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:40 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000505 0.000339 0.000480 Ang= -0.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6002 S= 0.8602 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.306933408532 + Leave Link 401 at Thu Jul 27 12:59:41 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337808825136 + DIIS: error= 6.77D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337808825136 IErMin= 1 ErrMin= 6.77D-04 + ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.93D-04 MaxDP=1.89D-03 OVMax= 1.74D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337885166626 Delta-E= -0.000076341490 Rises=F Damp=F + DIIS: error= 8.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337885166626 IErMin= 1 ErrMin= 6.77D-04 + ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.21D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 + Coeff-Com: 0.401D+00 0.599D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.397D+00 0.603D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.24D-04 MaxDP=1.44D-03 DE=-7.63D-05 OVMax= 1.13D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337888456843 Delta-E= -0.000003290217 Rises=F Damp=F + DIIS: error= 7.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337888456843 IErMin= 1 ErrMin= 6.77D-04 + ErrMax= 7.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.47D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.69D-03 + Coeff-Com: -0.525D-01 0.495D+00 0.558D+00 + Coeff-En: 0.000D+00 0.480D+00 0.520D+00 + Coeff: -0.521D-01 0.495D+00 0.557D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=8.98D-05 MaxDP=1.02D-03 DE=-3.29D-06 OVMax= 9.96D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337921812288 Delta-E= -0.000033355445 Rises=F Damp=F + DIIS: error= 1.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337921812288 IErMin= 4 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: -0.126D-01-0.108D+00 0.735D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01-0.108D+00 0.734D-01 0.105D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.80D-05 MaxDP=1.96D-04 DE=-3.34D-05 OVMax= 8.71D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337923305221 Delta-E= -0.000001492933 Rises=F Damp=F + DIIS: error= 6.52D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337923305221 IErMin= 5 ErrMin= 6.52D-05 + ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-07 BMatP= 4.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.720D-02-0.169D+00-0.522D-01 0.492D+00 0.722D+00 + Coeff: 0.720D-02-0.169D+00-0.522D-01 0.492D+00 0.722D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=8.72D-06 MaxDP=1.04D-04 DE=-1.49D-06 OVMax= 5.62D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337922252179 Delta-E= 0.000001053042 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337922252179 IErMin= 1 ErrMin= 2.70D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=8.72D-06 MaxDP=1.04D-04 DE= 1.05D-06 OVMax= 6.69D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337922105617 Delta-E= 0.000000146561 Rises=F Damp=F + DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337922252179 IErMin= 1 ErrMin= 2.70D-05 + ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D+00 0.326D+00 + Coeff: 0.674D+00 0.326D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=5.73D-06 MaxDP=7.10D-05 DE= 1.47D-07 OVMax= 5.68D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337922324447 Delta-E= -0.000000218830 Rises=F Damp=F + DIIS: error= 6.36D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337922324447 IErMin= 3 ErrMin= 6.36D-06 + ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-01 0.593D-01 0.909D+00 + Coeff: 0.314D-01 0.593D-01 0.909D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.36D-05 DE=-2.19D-07 OVMax= 8.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337922332861 Delta-E= -0.000000008414 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337922332861 IErMin= 4 ErrMin= 5.84D-06 + ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 8.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D+00-0.713D-01 0.700D+00 0.609D+00 + Coeff: -0.238D+00-0.713D-01 0.700D+00 0.609D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.24D-05 DE=-8.41D-09 OVMax= 7.88D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337922339861 Delta-E= -0.000000007000 Rises=F Damp=F + DIIS: error= 5.82D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337922339861 IErMin= 5 ErrMin= 5.82D-06 + ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D+00-0.716D-01 0.848D-01 0.421D+00 0.743D+00 + Coeff: -0.178D+00-0.716D-01 0.848D-01 0.421D+00 0.743D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=1.33D-05 DE=-7.00D-09 OVMax= 9.05D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337922345866 Delta-E= -0.000000006005 Rises=F Damp=F + DIIS: error= 5.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337922345866 IErMin= 6 ErrMin= 5.61D-06 + ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01-0.188D-01-0.418D-01 0.821D-01 0.253D+00 0.762D+00 + Coeff: -0.367D-01-0.188D-01-0.418D-01 0.821D-01 0.253D+00 0.762D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=9.72D-06 DE=-6.01D-09 OVMax= 6.63D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337922349821 Delta-E= -0.000000003954 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337922349821 IErMin= 7 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D+00 0.715D-01-0.323D-01-0.484D+00-0.823D+00-0.521D+00 + Coeff-Com: 0.260D+01 + Coeff: 0.186D+00 0.715D-01-0.323D-01-0.484D+00-0.823D+00-0.521D+00 + Coeff: 0.260D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=3.82D-05 DE=-3.95D-09 OVMax= 2.55D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337922364389 Delta-E= -0.000000014568 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337922364389 IErMin= 8 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D+00-0.613D-01 0.172D+00 0.578D+00 0.619D+00-0.119D+01 + Coeff-Com: -0.410D+01 0.518D+01 + Coeff: -0.199D+00-0.613D-01 0.172D+00 0.578D+00 0.619D+00-0.119D+01 + Coeff: -0.410D+01 0.518D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=1.52D-04 DE=-1.46D-08 OVMax= 1.02D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337922414005 Delta-E= -0.000000049616 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337922414005 IErMin= 9 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-10 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.428D+00-0.133D+00-0.561D-01 0.135D+01 0.176D+01 0.108D+01 + Coeff-Com: -0.669D+01 0.134D+01 0.278D+01 + Coeff: -0.428D+00-0.133D+00-0.561D-01 0.135D+01 0.176D+01 0.108D+01 + Coeff: -0.669D+01 0.134D+01 0.278D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=2.29D-05 MaxDP=3.28D-04 DE=-4.96D-08 OVMax= 2.20D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337922475207 Delta-E= -0.000000061202 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337922475207 IErMin=10 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 8.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-01 0.297D-01-0.156D+00-0.160D-01-0.226D+00 0.921D+00 + Coeff-Com: 0.101D+01-0.207D+01 0.628D-01 0.139D+01 + Coeff: 0.543D-01 0.297D-01-0.156D+00-0.160D-01-0.226D+00 0.921D+00 + Coeff: 0.101D+01-0.207D+01 0.628D-01 0.139D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=9.45D-06 MaxDP=1.35D-04 DE=-6.12D-08 OVMax= 9.07D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337922482127 Delta-E= -0.000000006920 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337922482127 IErMin=11 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 3.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-01 0.126D-01-0.731D-02-0.928D-01-0.136D+00 0.628D-02 + Coeff-Com: 0.447D+00-0.187D+00-0.191D+00 0.136D+00 0.978D+00 + Coeff: 0.339D-01 0.126D-01-0.731D-02-0.928D-01-0.136D+00 0.628D-02 + Coeff: 0.447D+00-0.187D+00-0.191D+00 0.136D+00 0.978D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=1.66D-05 DE=-6.92D-09 OVMax= 1.11D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337922482222 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 1.98D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337922482222 IErMin=12 ErrMin= 1.98D-08 + ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 4.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-02-0.245D-02 0.835D-02 0.849D-02 0.209D-01-0.425D-01 + Coeff-Com: -0.840D-01 0.114D+00 0.450D-02-0.706D-01-0.330D-01 0.108D+01 + Coeff: -0.545D-02-0.245D-02 0.835D-02 0.849D-02 0.209D-01-0.425D-01 + Coeff: -0.840D-01 0.114D+00 0.450D-02-0.706D-01-0.330D-01 0.108D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=8.79D-08 MaxDP=1.25D-06 DE=-9.54D-11 OVMax= 8.38D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337922482223 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.58D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337922482223 IErMin=13 ErrMin= 9.58D-09 + ErrMax= 9.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 1.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-03-0.137D-03 0.167D-03 0.158D-02 0.576D-03-0.495D-02 + Coeff-Com: -0.124D-02 0.633D-02 0.106D-03-0.328D-02-0.366D-01 0.548D-01 + Coeff-Com: 0.983D+00 + Coeff: -0.529D-03-0.137D-03 0.167D-03 0.158D-02 0.576D-03-0.495D-02 + Coeff: -0.124D-02 0.633D-02 0.106D-03-0.328D-02-0.366D-01 0.548D-01 + Coeff: 0.983D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=5.93D-09 MaxDP=8.03D-08 DE=-9.09D-13 OVMax= 5.53D-07 + + SCF Done: E(UB3LYP) = -186.337922482 A.U. after 18 cycles + NFock= 18 Conv=0.59D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6124 S= 0.8647 + = 0.00000000000 + KE= 1.859150450532D+02 PE=-5.645571639093D+02 EE= 1.293555944501D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6124, after 0.7639 + Leave Link 502 at Thu Jul 27 12:59:42 2023, MaxMem= 1879048192 cpu: 12.4 elap: 1.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:42 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-2.69328403D-01 2.95722386D-02 7.43868570D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001503930 0.001607151 0.002903019 + 2 8 -0.001090900 0.000270729 0.004583095 + 3 1 -0.001083091 -0.001922520 -0.003197459 + 4 1 0.000886165 0.000244061 -0.004186246 + 5 7 -0.000188030 -0.000132141 -0.000113718 + 6 1 -0.000028074 -0.000067280 0.000011309 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004583095 RMS 0.001958940 + Leave Link 716 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007393506 RMS 0.002184737 + Search for a saddle point. + Step number 5 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38532 + R2 0.00866 0.39467 + R3 0.05023 -0.00463 0.32700 + R4 -0.02717 0.00106 0.05542 0.01653 + R5 -0.00478 0.00022 0.00419 -0.00438 0.39498 + A1 0.09139 0.00781 0.00155 0.00306 0.00050 + A2 0.07043 0.00318 0.00021 0.00923 0.00103 + A3 0.00409 -0.00010 0.00332 0.00722 -0.00173 + A4 -0.00067 0.00014 0.00783 -0.00896 0.00578 + D1 0.01313 -0.00175 -0.01245 0.00616 0.00012 + D2 0.00400 -0.00063 -0.00720 -0.00056 -0.00015 + D3 0.00203 -0.00025 -0.00089 0.00069 -0.00016 + A1 A2 A3 A4 D1 + A1 0.27959 + A2 0.02644 0.19398 + A3 -0.00020 0.00460 0.02366 + A4 -0.00090 0.00039 -0.00641 0.02152 + D1 -0.00573 -0.01079 0.00160 0.00343 0.03645 + D2 -0.00082 0.00360 0.00201 -0.00188 -0.00282 + D3 0.00049 0.00362 0.00124 -0.00046 -0.00154 + D2 D3 + D2 0.00491 + D3 0.00173 0.00218 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00309 0.00132 0.00508 0.01634 0.03354 + Eigenvalues --- 0.17231 0.22753 0.32824 0.39440 0.39536 + Eigenvalues --- 0.473311000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 R1 + 1 0.89753 0.34668 -0.17405 -0.13895 0.10944 + D3 A2 A1 D2 R5 + 1 -0.07669 -0.07235 -0.03605 0.01311 0.00759 + RFO step: Lambda0=1.374844797D-04 Lambda=-1.20996453D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.245 + Iteration 1 RMS(Cart)= 0.01745798 RMS(Int)= 0.00009735 + Iteration 2 RMS(Cart)= 0.00006522 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.47D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.53329 -0.00052 0.00000 0.00478 0.00478 2.53807 + R2 1.94635 0.00009 0.00000 -0.00021 -0.00021 1.94615 + R3 1.89120 0.00141 0.00000 -0.00746 -0.00746 1.88374 + R4 3.12999 -0.00031 0.00000 0.04485 0.04485 3.17483 + R5 1.96036 -0.00001 0.00000 0.00033 0.00033 1.96069 + A1 1.77766 0.00027 0.00000 -0.00139 -0.00139 1.77627 + A2 1.86931 0.00038 0.00000 -0.00301 -0.00301 1.86630 + A3 2.71648 -0.00000 0.00000 -0.00823 -0.00823 2.70825 + A4 2.14459 -0.00013 0.00000 0.01816 0.01816 2.16275 + D1 -2.78508 -0.00739 0.00000 0.00000 0.00000 -2.78508 + D2 1.81273 0.00006 0.00000 0.00872 0.00872 1.82146 + D3 -0.11611 0.00005 0.00000 -0.00965 -0.00965 -0.12576 + Item Value Threshold Converged? + Maximum Force 0.001414 0.000450 NO + RMS Force 0.000487 0.000300 NO + Maximum Displacement 0.034676 0.001800 NO + RMS Displacement 0.017459 0.001200 NO + Predicted change in Energy= 2.715248D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.758246 -1.553177 -0.095141 + 2 8 0 -0.541393 -2.121611 -0.101217 + 3 1 0 -2.301096 -2.224787 0.465984 + 4 1 0 0.113459 -1.403319 -0.322355 + 5 7 0 1.315251 -0.278958 0.015390 + 6 1 0 1.638237 -0.046995 0.973717 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.343088 0.000000 + 3 H 1.029858 1.851734 0.000000 + 4 H 1.891392 0.996833 2.669526 0.000000 + 5 N 3.328999 2.618414 4.131253 1.680048 0.000000 + 6 H 3.866153 3.195356 4.529781 2.417512 1.037553 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.36D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.369600 -0.491000 -0.083346 + 2 8 0 0.572554 0.584715 0.023605 + 3 1 0 2.135886 -0.249634 0.560980 + 4 1 0 -0.332442 0.307736 -0.289352 + 5 7 0 -1.940737 -0.139372 -0.099503 + 6 1 0 -2.385915 -0.323217 0.819482 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.3567235 5.2665755 4.8544893 + Leave Link 202 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 62.7475203356 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001187 0.000339 0.000547 Ang= -0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6128 S= 0.8648 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.305823010644 + Leave Link 401 at Thu Jul 27 12:59:43 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337784605616 + DIIS: error= 6.81D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337784605616 IErMin= 1 ErrMin= 6.81D-04 + ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.604 Goal= None Shift= 0.000 + Gap= 0.708 Goal= None Shift= 0.000 + RMSDP=1.85D-04 MaxDP=1.64D-03 OVMax= 1.65D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337862157912 Delta-E= -0.000077552296 Rises=F Damp=F + DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337862157912 IErMin= 1 ErrMin= 6.81D-04 + ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.09D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 + Coeff-Com: 0.371D+00 0.629D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.368D+00 0.632D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.15D-04 MaxDP=1.38D-03 DE=-7.76D-05 OVMax= 1.03D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337863255403 Delta-E= -0.000001097491 Rises=F Damp=F + DIIS: error= 7.17D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337863255403 IErMin= 1 ErrMin= 6.81D-04 + ErrMax= 7.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 + Coeff-Com: -0.551D-01 0.510D+00 0.545D+00 + Coeff-En: 0.000D+00 0.492D+00 0.508D+00 + Coeff: -0.547D-01 0.510D+00 0.545D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=8.33D-05 MaxDP=8.94D-04 DE=-1.10D-06 OVMax= 9.17D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337893671404 Delta-E= -0.000030416001 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337893671404 IErMin= 4 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 1.11D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: -0.101D-01-0.119D+00 0.561D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.101D-01-0.118D+00 0.560D-01 0.107D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=1.69D-04 DE=-3.04D-05 OVMax= 8.95D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337894872336 Delta-E= -0.000001200932 Rises=F Damp=F + DIIS: error= 6.43D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337894872336 IErMin= 5 ErrMin= 6.43D-05 + ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 3.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.776D-02-0.178D+00-0.640D-01 0.476D+00 0.757D+00 + Coeff: 0.776D-02-0.178D+00-0.640D-01 0.476D+00 0.757D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=7.84D-06 MaxDP=1.42D-04 DE=-1.20D-06 OVMax= 3.72D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337893769732 Delta-E= 0.000001102604 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337893769732 IErMin= 1 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=7.84D-06 MaxDP=1.42D-04 DE= 1.10D-06 OVMax= 1.59D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337893745291 Delta-E= 0.000000024441 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337893769732 IErMin= 1 ErrMin= 2.14D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D+00 0.338D+00 + Coeff: 0.662D+00 0.338D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.92D-06 MaxDP=3.05D-05 DE= 2.44D-08 OVMax= 1.08D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337893797352 Delta-E= -0.000000052060 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337893797352 IErMin= 3 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-01 0.852D-01 0.843D+00 + Coeff: 0.719D-01 0.852D-01 0.843D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=8.78D-07 MaxDP=9.75D-06 DE=-5.21D-08 OVMax= 6.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337893802353 Delta-E= -0.000000005001 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337893802353 IErMin= 4 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 4.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D+00-0.902D-01 0.320D+00 0.996D+00 + Coeff: -0.226D+00-0.902D-01 0.320D+00 0.996D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.35D-05 DE=-5.00D-09 OVMax= 8.74D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337893807696 Delta-E= -0.000000005343 Rises=F Damp=F + DIIS: error= 4.82D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337893807696 IErMin= 5 ErrMin= 4.82D-06 + ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+00-0.769D-01 0.541D-01 0.664D+00 0.530D+00 + Coeff: -0.171D+00-0.769D-01 0.541D-01 0.664D+00 0.530D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=5.94D-07 MaxDP=7.43D-06 DE=-5.34D-09 OVMax= 5.15D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337893810436 Delta-E= -0.000000002740 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337893810436 IErMin= 6 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-01-0.227D-01-0.663D-01 0.157D+00 0.360D+00 0.617D+00 + Coeff: -0.442D-01-0.227D-01-0.663D-01 0.157D+00 0.360D+00 0.617D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=5.58D-07 MaxDP=7.73D-06 DE=-2.74D-09 OVMax= 5.29D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337893813091 Delta-E= -0.000000002655 Rises=F Damp=F + DIIS: error= 4.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337893813091 IErMin= 7 ErrMin= 4.67D-06 + ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 1.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00 0.636D-01 0.749D-02-0.531D+00-0.557D+00-0.572D+00 + Coeff-Com: 0.245D+01 + Coeff: 0.134D+00 0.636D-01 0.749D-02-0.531D+00-0.557D+00-0.572D+00 + Coeff: 0.245D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.70D-05 DE=-2.65D-09 OVMax= 1.85D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337893821961 Delta-E= -0.000000008870 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337893821961 IErMin= 8 ErrMin= 4.48D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 8.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D+00-0.643D-01 0.213D+00 0.634D+00 0.144D+00-0.915D+00 + Coeff-Com: -0.469D+01 0.583D+01 + Coeff: -0.151D+00-0.643D-01 0.213D+00 0.634D+00 0.144D+00-0.915D+00 + Coeff: -0.469D+01 0.583D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=8.97D-06 MaxDP=1.27D-04 DE=-8.87D-09 OVMax= 8.68D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337893858373 Delta-E= -0.000000036412 Rises=F Damp=F + DIIS: error= 3.59D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337893858373 IErMin= 9 ErrMin= 3.59D-06 + ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 7.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D+00-0.182D+00 0.894D-02 0.158D+01 0.987D+00 0.217D+01 + Coeff-Com: -0.814D+01 0.181D+01 0.313D+01 + Coeff: -0.363D+00-0.182D+00 0.894D-02 0.158D+01 0.987D+00 0.217D+01 + Coeff: -0.814D+01 0.181D+01 0.313D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=3.27D-04 DE=-3.64D-08 OVMax= 2.24D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337893912592 Delta-E= -0.000000054219 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337893912592 IErMin=10 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 5.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-01 0.171D-01-0.116D+00-0.142D+00-0.272D+00 0.135D+01 + Coeff-Com: 0.104D+01-0.238D+01 0.978D-01 0.136D+01 + Coeff: 0.469D-01 0.171D-01-0.116D+00-0.142D+00-0.272D+00 0.135D+01 + Coeff: 0.104D+01-0.238D+01 0.978D-01 0.136D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=8.68D-06 MaxDP=1.22D-04 DE=-5.42D-08 OVMax= 8.37D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337893918183 Delta-E= -0.000000005591 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337893918183 IErMin=11 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-01 0.152D-01-0.549D-02-0.145D+00-0.821D-01-0.765D-01 + Coeff-Com: 0.665D+00-0.269D+00-0.253D+00 0.614D-01 0.106D+01 + Coeff: 0.331D-01 0.152D-01-0.549D-02-0.145D+00-0.821D-01-0.765D-01 + Coeff: 0.665D+00-0.269D+00-0.253D+00 0.614D-01 0.106D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.50D-06 MaxDP=2.12D-05 DE=-5.59D-09 OVMax= 1.45D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337893918324 Delta-E= -0.000000000141 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337893918324 IErMin=12 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 4.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-02-0.201D-02 0.438D-02 0.162D-01 0.254D-01-0.523D-01 + Coeff-Com: -0.900D-01 0.110D+00 0.157D-01-0.722D-01-0.302D-02 0.105D+01 + Coeff: -0.451D-02-0.201D-02 0.438D-02 0.162D-01 0.254D-01-0.523D-01 + Coeff: -0.900D-01 0.110D+00 0.157D-01-0.722D-01-0.302D-02 0.105D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.49D-06 DE=-1.41D-10 OVMax= 1.01D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337893918325 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.83D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337893918325 IErMin=13 ErrMin= 6.83D-09 + ErrMax= 6.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 1.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-03-0.216D-03-0.264D-03 0.167D-02-0.112D-02 0.173D-02 + Coeff-Com: -0.674D-02 0.414D-02 0.401D-02-0.342D-02-0.313D-01 0.228D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.339D-03-0.216D-03-0.264D-03 0.167D-02-0.112D-02 0.173D-02 + Coeff: -0.674D-02 0.414D-02 0.401D-02-0.342D-02-0.313D-01 0.228D-01 + Coeff: 0.101D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=6.95D-09 MaxDP=9.46D-08 DE=-8.24D-13 OVMax= 6.44D-07 + + SCF Done: E(UB3LYP) = -186.337893918 A.U. after 18 cycles + NFock= 18 Conv=0.69D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6243 S= 0.8690 + = 0.00000000000 + KE= 1.859157052254D+02 PE=-5.641702837520D+02 EE= 1.291691642727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6243, after 0.7642 + Leave Link 502 at Thu Jul 27 12:59:45 2023, MaxMem= 1879048192 cpu: 12.5 elap: 1.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:45 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:45 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:45 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-3.14528160D-01 2.19021867D-02 7.38412504D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001528692 0.001811511 0.003083204 + 2 8 -0.001019244 0.000243489 0.004869054 + 3 1 -0.001119373 -0.002058031 -0.003403754 + 4 1 0.000788211 0.000157211 -0.004465822 + 5 7 -0.000160034 -0.000106723 -0.000087989 + 6 1 -0.000018252 -0.000047458 0.000005307 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004869054 RMS 0.002076875 + Leave Link 716 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007868140 RMS 0.002315636 + Search for a saddle point. + Step number 6 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38567 + R2 0.00863 0.39467 + R3 0.04920 -0.00457 0.32961 + R4 -0.02585 0.00094 0.04996 0.01589 + R5 -0.00477 0.00022 0.00414 -0.00435 0.39498 + A1 0.09131 0.00782 0.00181 0.00281 0.00049 + A2 0.07031 0.00320 0.00066 0.00910 0.00102 + A3 0.00382 -0.00008 0.00433 0.00703 -0.00174 + A4 -0.00015 0.00009 0.00557 -0.00951 0.00579 + D1 0.01304 -0.00174 -0.01224 0.00555 0.00011 + D2 0.00425 -0.00066 -0.00818 -0.00056 -0.00015 + D3 0.00168 -0.00022 0.00060 0.00092 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27961 + A2 0.02646 0.19400 + A3 -0.00015 0.00464 0.02376 + A4 -0.00100 0.00036 -0.00643 0.02118 + D1 -0.00571 -0.01075 0.00171 0.00318 0.03647 + D2 -0.00087 0.00357 0.00194 -0.00194 -0.00293 + D3 0.00055 0.00366 0.00125 -0.00031 -0.00139 + D2 D3 + D2 0.00494 + D3 0.00176 0.00213 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.00157 0.00122 0.00510 0.01637 0.03352 + Eigenvalues --- 0.17232 0.22757 0.32881 0.39440 0.39536 + Eigenvalues --- 0.473311000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 R3 A3 D3 + 1 0.89009 0.37386 -0.15277 -0.12512 -0.10982 + R1 A2 A1 D2 R5 + 1 0.10069 -0.06887 -0.03244 0.03003 0.00675 + RFO step: Lambda0=1.735296698D-04 Lambda=-1.33105874D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.163 + Iteration 1 RMS(Cart)= 0.01818429 RMS(Int)= 0.00009835 + Iteration 2 RMS(Cart)= 0.00007488 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.58D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.53807 -0.00048 0.00000 0.00458 0.00458 2.54265 + R2 1.94615 0.00008 0.00000 -0.00020 -0.00020 1.94595 + R3 1.88374 0.00141 0.00000 -0.00677 -0.00677 1.87698 + R4 3.17483 -0.00025 0.00000 0.04457 0.04457 3.21940 + R5 1.96069 -0.00001 0.00000 0.00030 0.00030 1.96099 + A1 1.77627 0.00022 0.00000 -0.00136 -0.00136 1.77491 + A2 1.86630 0.00030 0.00000 -0.00307 -0.00307 1.86323 + A3 2.70825 0.00002 0.00000 -0.00662 -0.00662 2.70163 + A4 2.16275 -0.00009 0.00000 0.01974 0.01974 2.18249 + D1 -2.78508 -0.00787 0.00000 0.00000 -0.00000 -2.78508 + D2 1.82146 0.00003 0.00000 0.00791 0.00791 1.82936 + D3 -0.12576 0.00003 0.00000 -0.01284 -0.01284 -0.13860 + Item Value Threshold Converged? + Maximum Force 0.001412 0.000450 NO + RMS Force 0.000471 0.000300 NO + Maximum Displacement 0.035834 0.001800 NO + RMS Displacement 0.018182 0.001200 NO + Predicted change in Energy= 2.417419D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.765443 -1.556385 -0.096619 + 2 8 0 -0.547020 -2.127154 -0.105228 + 3 1 0 -2.306779 -2.228405 0.465283 + 4 1 0 0.103561 -1.410021 -0.326625 + 5 7 0 1.324692 -0.274855 0.023516 + 6 1 0 1.657200 -0.032026 0.976050 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.345513 0.000000 + 3 H 1.029752 1.852698 0.000000 + 4 H 1.888783 0.993253 2.665823 0.000000 + 5 N 3.347489 2.636454 4.147179 1.703632 0.000000 + 6 H 3.897277 3.227585 4.560492 2.451454 1.037713 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.67D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.375714 -0.492993 -0.084301 + 2 8 0 0.579387 0.586051 0.024939 + 3 1 0 2.139268 -0.255453 0.564505 + 4 1 0 -0.320705 0.310966 -0.292414 + 5 7 0 -1.952813 -0.137499 -0.098858 + 6 1 0 -2.413966 -0.330477 0.810508 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.1452658 5.2040105 4.7983857 + Leave Link 202 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 62.5455388497 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999998 -0.001660 0.000338 0.000600 Ang= -0.21 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6246 S= 0.8692 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.304747871240 + Leave Link 401 at Thu Jul 27 12:59:46 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337758106739 + DIIS: error= 8.15D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337758106739 IErMin= 1 ErrMin= 8.15D-04 + ErrMax= 8.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.15D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.610 Goal= None Shift= 0.000 + Gap= 0.712 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=1.59D-03 OVMax= 1.56D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337840932980 Delta-E= -0.000082826241 Rises=F Damp=F + DIIS: error= 7.06D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337840932980 IErMin= 2 ErrMin= 7.06D-04 + ErrMax= 7.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 2.08D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.06D-03 + Coeff-Com: 0.329D+00 0.671D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.327D+00 0.673D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=1.09D-04 MaxDP=1.34D-03 DE=-8.28D-05 OVMax= 9.48D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337839424336 Delta-E= 0.000001508644 Rises=F Damp=F + DIIS: error= 6.82D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337840932980 IErMin= 3 ErrMin= 6.82D-04 + ErrMax= 6.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 + Coeff-Com: -0.586D-01 0.533D+00 0.525D+00 + Coeff-En: 0.000D+00 0.512D+00 0.488D+00 + Coeff: -0.582D-01 0.533D+00 0.525D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=7.89D-05 MaxDP=8.55D-04 DE= 1.51D-06 OVMax= 8.58D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337868611625 Delta-E= -0.000029187289 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337868611625 IErMin= 4 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 1.05D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: -0.110D-01-0.905D-01 0.693D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.110D-01-0.904D-01 0.692D-01 0.103D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=1.70D-04 DE=-2.92D-05 OVMax= 1.08D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337869557160 Delta-E= -0.000000945535 Rises=F Damp=F + DIIS: error= 7.45D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337869557160 IErMin= 5 ErrMin= 7.45D-05 + ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-02-0.191D+00-0.574D-01 0.627D+00 0.616D+00 + Coeff: 0.594D-02-0.191D+00-0.574D-01 0.627D+00 0.616D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.32D-04 DE=-9.46D-07 OVMax= 3.77D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337868462982 Delta-E= 0.000001094178 Rises=F Damp=F + DIIS: error= 3.64D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337868462982 IErMin= 1 ErrMin= 3.64D-05 + ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.32D-04 DE= 1.09D-06 OVMax= 2.65D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337868369058 Delta-E= 0.000000093924 Rises=F Damp=F + DIIS: error= 7.37D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337868462982 IErMin= 1 ErrMin= 3.64D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.672D+00 0.328D+00 + Coeff: 0.672D+00 0.328D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=6.09D-05 DE= 9.39D-08 OVMax= 1.76D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337868511637 Delta-E= -0.000000142579 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337868511637 IErMin= 3 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D+00 0.886D-01 0.770D+00 + Coeff: 0.141D+00 0.886D-01 0.770D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=7.56D-07 MaxDP=7.21D-06 DE=-1.43D-07 OVMax= 4.80D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337868515450 Delta-E= -0.000000003813 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337868515450 IErMin= 4 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 4.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D+00-0.637D-01 0.326D+00 0.897D+00 + Coeff: -0.159D+00-0.637D-01 0.326D+00 0.897D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=9.59D-07 MaxDP=9.61D-06 DE=-3.81D-09 OVMax= 6.47D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337868519152 Delta-E= -0.000000003701 Rises=F Damp=F + DIIS: error= 4.19D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337868519152 IErMin= 4 ErrMin= 4.11D-06 + ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D+00-0.729D-01 0.564D-05 0.678D+00 0.556D+00 + Coeff: -0.162D+00-0.729D-01 0.564D-05 0.678D+00 0.556D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=7.68D-06 DE=-3.70D-09 OVMax= 5.10D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337868521683 Delta-E= -0.000000002531 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337868521683 IErMin= 6 ErrMin= 4.06D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.493D-01-0.233D-01-0.596D-01 0.174D+00 0.286D+00 0.672D+00 + Coeff: -0.493D-01-0.233D-01-0.596D-01 0.174D+00 0.286D+00 0.672D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=4.70D-07 MaxDP=6.58D-06 DE=-2.53D-09 OVMax= 4.44D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337868523604 Delta-E= -0.000000001921 Rises=F Damp=F + DIIS: error= 4.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337868523604 IErMin= 7 ErrMin= 4.03D-06 + ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 7.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-01 0.418D-01 0.293D-01-0.378D+00-0.354D+00-0.435D+00 + Coeff-Com: 0.201D+01 + Coeff: 0.891D-01 0.418D-01 0.293D-01-0.378D+00-0.354D+00-0.435D+00 + Coeff: 0.201D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.78D-05 DE=-1.92D-09 OVMax= 1.25D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337868528773 Delta-E= -0.000000005170 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337868528773 IErMin= 8 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 6.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-01-0.159D-01 0.649D-01 0.186D+00 0.382D-01-0.601D+00 + Coeff-Com: -0.221D+01 0.357D+01 + Coeff: -0.371D-01-0.159D-01 0.649D-01 0.186D+00 0.382D-01-0.601D+00 + Coeff: -0.221D+01 0.357D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.73D-06 MaxDP=5.20D-05 DE=-5.17D-09 OVMax= 3.62D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337868542897 Delta-E= -0.000000014124 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337868542897 IErMin= 9 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 6.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D+00-0.172D+00-0.140D+00 0.162D+01 0.112D+01 0.256D+01 + Coeff-Com: -0.820D+01-0.857D+00 0.542D+01 + Coeff: -0.351D+00-0.172D+00-0.140D+00 0.162D+01 0.112D+01 0.256D+01 + Coeff: -0.820D+01-0.857D+00 0.542D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=2.52D-04 DE=-1.41D-08 OVMax= 1.76D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337868592820 Delta-E= -0.000000049923 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337868592820 IErMin=10 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 5.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.645D-01 0.264D-01-0.124D+00-0.186D+00-0.445D+00 0.116D+01 + Coeff-Com: 0.294D+01-0.422D+01-0.194D+00 0.199D+01 + Coeff: 0.645D-01 0.264D-01-0.124D+00-0.186D+00-0.445D+00 0.116D+01 + Coeff: 0.294D+01-0.422D+01-0.194D+00 0.199D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=2.32D-04 DE=-4.99D-08 OVMax= 1.62D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337868611490 Delta-E= -0.000000018670 Rises=F Damp=F + DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337868611490 IErMin=11 ErrMin= 3.13D-07 + ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-01 0.221D-01-0.979D-03-0.203D+00-0.177D+00-0.225D+00 + Coeff-Com: 0.130D+01-0.384D+00-0.621D+00 0.186D+00 0.105D+01 + Coeff: 0.488D-01 0.221D-01-0.979D-03-0.203D+00-0.177D+00-0.225D+00 + Coeff: 0.130D+01-0.384D+00-0.621D+00 0.186D+00 0.105D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=4.31D-05 DE=-1.87D-08 OVMax= 3.01D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337868612049 Delta-E= -0.000000000559 Rises=F Damp=F + DIIS: error= 9.92D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337868612049 IErMin=12 ErrMin= 9.92D-08 + ErrMax= 9.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-01-0.558D-02 0.561D-02 0.429D-01 0.815D-01-0.340D-01 + Coeff-Com: -0.343D+00 0.187D+00 0.156D+00-0.113D+00-0.158D+00 0.119D+01 + Coeff: -0.124D-01-0.558D-02 0.561D-02 0.429D-01 0.815D-01-0.340D-01 + Coeff: -0.343D+00 0.187D+00 0.156D+00-0.113D+00-0.158D+00 0.119D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=4.25D-06 DE=-5.59D-10 OVMax= 2.95D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337868612055 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.65D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337868612055 IErMin=13 ErrMin= 1.65D-08 + ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-03 0.184D-03-0.355D-03-0.569D-02 0.119D-02 0.469D-02 + Coeff-Com: 0.260D-01-0.345D-01 0.775D-02 0.576D-02-0.403D-01 0.565D-02 + Coeff-Com: 0.103D+01 + Coeff: 0.413D-03 0.184D-03-0.355D-03-0.569D-02 0.119D-02 0.469D-02 + Coeff: 0.260D-01-0.345D-01 0.775D-02 0.576D-02-0.403D-01 0.565D-02 + Coeff: 0.103D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.36D-08 MaxDP=4.72D-07 DE=-6.08D-12 OVMax= 3.24D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337868612055 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.23D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337868612055 IErMin=14 ErrMin= 1.23D-08 + ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-14 BMatP= 8.94D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-02 0.512D-03 0.800D-04-0.480D-02-0.363D-02-0.293D-02 + Coeff-Com: 0.343D-01-0.183D-01-0.143D-01 0.111D-01 0.192D-01-0.111D+00 + Coeff-Com: -0.752D-01 0.116D+01 + Coeff: 0.113D-02 0.512D-03 0.800D-04-0.480D-02-0.363D-02-0.293D-02 + Coeff: 0.343D-01-0.183D-01-0.143D-01 0.111D-01 0.192D-01-0.111D+00 + Coeff: -0.752D-01 0.116D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=2.35D-09 MaxDP=3.38D-08 DE=-4.55D-13 OVMax= 1.34D-07 + + SCF Done: E(UB3LYP) = -186.337868612 A.U. after 19 cycles + NFock= 19 Conv=0.24D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6354 S= 0.8731 + = 0.00000000000 + KE= 1.859163206473D+02 PE=-5.637815123326D+02 EE= 1.289817842236D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6354, after 0.7644 + Leave Link 502 at Thu Jul 27 12:59:48 2023, MaxMem= 1879048192 cpu: 13.0 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:48 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:48 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-3.58604316D-01 1.24383437D-02 7.32148353D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001593198 0.001955830 0.003258651 + 2 8 -0.001036121 0.000205511 0.005144166 + 3 1 -0.001171075 -0.002173957 -0.003596631 + 4 1 0.000780900 0.000144984 -0.004730733 + 5 7 -0.000155803 -0.000095981 -0.000077585 + 6 1 -0.000011099 -0.000036388 0.000002131 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005144166 RMS 0.002194000 + Leave Link 716 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008309949 RMS 0.002443542 + Search for a saddle point. + Step number 7 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38594 + R2 0.00862 0.39467 + R3 0.04847 -0.00452 0.33113 + R4 -0.02470 0.00084 0.04536 0.01548 + R5 -0.00476 0.00022 0.00413 -0.00435 0.39498 + A1 0.09124 0.00782 0.00200 0.00262 0.00049 + A2 0.07020 0.00320 0.00106 0.00901 0.00102 + A3 0.00366 -0.00007 0.00487 0.00669 -0.00174 + A4 0.00039 0.00004 0.00331 -0.01003 0.00579 + D1 0.01296 -0.00174 -0.01211 0.00500 0.00011 + D2 0.00441 -0.00067 -0.00878 -0.00047 -0.00015 + D3 0.00119 -0.00017 0.00262 0.00118 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27962 + A2 0.02649 0.19402 + A3 -0.00012 0.00467 0.02387 + A4 -0.00109 0.00033 -0.00652 0.02079 + D1 -0.00569 -0.01070 0.00177 0.00291 0.03648 + D2 -0.00089 0.00355 0.00186 -0.00196 -0.00301 + D3 0.00064 0.00371 0.00133 -0.00010 -0.00116 + D2 D3 + D2 0.00498 + D3 0.00177 0.00205 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.00044 0.00109 0.00516 0.01638 0.03350 + Eigenvalues --- 0.17234 0.22758 0.32885 0.39440 0.39537 + Eigenvalues --- 0.473311000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 D3 R3 A3 + 1 0.86970 0.40195 -0.19144 -0.13124 -0.10117 + R1 D2 A2 A1 R5 + 1 0.09101 0.06825 -0.06437 -0.02848 0.00584 + RFO step: Lambda0=3.149044640D-04 Lambda=-2.30765067D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.082 + Iteration 1 RMS(Cart)= 0.01907836 RMS(Int)= 0.00010759 + Iteration 2 RMS(Cart)= 0.00009567 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.74D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54265 -0.00048 0.00000 0.00434 0.00434 2.54699 + R2 1.94595 0.00007 0.00000 -0.00019 -0.00019 1.94576 + R3 1.87698 0.00148 0.00000 -0.00609 -0.00609 1.87089 + R4 3.21940 -0.00022 0.00000 0.04416 0.04416 3.26355 + R5 1.96099 -0.00001 0.00000 0.00027 0.00027 1.96126 + A1 1.77491 0.00020 0.00000 -0.00129 -0.00129 1.77362 + A2 1.86323 0.00026 0.00000 -0.00304 -0.00304 1.86019 + A3 2.70163 0.00004 0.00000 -0.00499 -0.00499 2.69664 + A4 2.18249 -0.00006 0.00000 0.02132 0.02132 2.20381 + D1 -2.78508 -0.00831 0.00000 0.00000 0.00000 -2.78508 + D2 1.82936 0.00002 0.00000 0.00847 0.00847 1.83783 + D3 -0.13860 0.00003 0.00000 -0.01749 -0.01749 -0.15609 + Item Value Threshold Converged? + Maximum Force 0.001482 0.000450 NO + RMS Force 0.000486 0.000300 NO + Maximum Displacement 0.037387 0.001800 NO + RMS Displacement 0.019075 0.001200 NO + Predicted change in Energy= 2.338986D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.772922 -1.559409 -0.097386 + 2 8 0 -0.553258 -2.132869 -0.109941 + 3 1 0 -2.312986 -2.232855 0.463847 + 4 1 0 0.093548 -1.416408 -0.330137 + 5 7 0 1.334846 -0.271641 0.032091 + 6 1 0 1.676984 -0.015666 0.977904 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.347811 0.000000 + 3 H 1.029652 1.853611 0.000000 + 4 H 1.886354 0.990031 2.662406 0.000000 + 5 N 3.366501 2.655048 4.164067 1.726998 0.000000 + 6 H 3.929535 3.261892 4.593478 2.486025 1.037856 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.16D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.381918 -0.495067 -0.085336 + 2 8 0 0.586588 0.587315 0.026434 + 3 1 0 2.143410 -0.261163 0.567045 + 4 1 0 -0.309257 0.313984 -0.294368 + 5 7 0 -1.965257 -0.135086 -0.098095 + 6 1 0 -2.443482 -0.340268 0.799873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 46.9549288 5.1405297 4.7413614 + Leave Link 202 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 62.3424418756 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999998 -0.002013 0.000337 0.000628 Ang= -0.24 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6358 S= 0.8732 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.303712290601 + Leave Link 401 at Thu Jul 27 12:59:49 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337728210485 + DIIS: error= 9.56D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337728210485 IErMin= 1 ErrMin= 9.56D-04 + ErrMax= 9.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.56D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.616 Goal= None Shift= 0.000 + Gap= 0.716 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=1.63D-03 OVMax= 1.47D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337819656652 Delta-E= -0.000091446166 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337819656652 IErMin= 2 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 2.14D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: 0.277D+00 0.723D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.275D+00 0.725D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=1.31D-03 DE=-9.14D-05 OVMax= 8.73D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337815740752 Delta-E= 0.000003915900 Rises=F Damp=F + DIIS: error= 6.54D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337819656652 IErMin= 2 ErrMin= 6.44D-04 + ErrMax= 6.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 8.79D-05 + IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 + Coeff-Com: -0.627D-01 0.562D+00 0.501D+00 + Coeff-En: 0.000D+00 0.535D+00 0.465D+00 + Coeff: -0.176D-01 0.542D+00 0.475D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=7.49D-05 MaxDP=8.17D-04 DE= 3.92D-06 OVMax= 8.01D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337844207055 Delta-E= -0.000028466303 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337844207055 IErMin= 4 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 8.79D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: -0.134D-01-0.916D-01 0.749D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01-0.915D-01 0.749D-01 0.103D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=2.09D-04 DE=-2.85D-05 OVMax= 1.26D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337845229771 Delta-E= -0.000001022716 Rises=F Damp=F + DIIS: error= 7.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337845229771 IErMin= 5 ErrMin= 7.98D-05 + ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 3.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.575D-02-0.223D+00-0.611D-01 0.714D+00 0.564D+00 + Coeff: 0.575D-02-0.223D+00-0.611D-01 0.714D+00 0.564D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.25D-04 DE=-1.02D-06 OVMax= 4.61D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337844217949 Delta-E= 0.000001011822 Rises=F Damp=F + DIIS: error= 3.27D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337844217949 IErMin= 1 ErrMin= 3.27D-05 + ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.25D-04 DE= 1.01D-06 OVMax= 2.36D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337844151668 Delta-E= 0.000000066281 Rises=F Damp=F + DIIS: error= 6.46D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337844217949 IErMin= 1 ErrMin= 3.27D-05 + ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D+00 0.339D+00 + Coeff: 0.661D+00 0.339D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=5.59D-05 DE= 6.63D-08 OVMax= 1.58D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337844260568 Delta-E= -0.000000108900 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337844260568 IErMin= 3 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00 0.144D+00 0.634D+00 + Coeff: 0.222D+00 0.144D+00 0.634D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=8.03D-06 DE=-1.09D-07 OVMax= 3.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337844263688 Delta-E= -0.000000003119 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337844263688 IErMin= 4 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 7.93D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D+00-0.583D-01 0.166D+00 0.104D+01 + Coeff: -0.147D+00-0.583D-01 0.166D+00 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=8.67D-07 MaxDP=7.89D-06 DE=-3.12D-09 OVMax= 5.24D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337844266325 Delta-E= -0.000000002638 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337844266325 IErMin= 4 ErrMin= 2.96D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00-0.712D-01-0.372D-01 0.724D+00 0.537D+00 + Coeff: -0.152D+00-0.712D-01-0.372D-01 0.724D+00 0.537D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=6.31D-06 DE=-2.64D-09 OVMax= 3.45D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337844267714 Delta-E= -0.000000001388 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337844267714 IErMin= 4 ErrMin= 2.96D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-01-0.259D-01-0.528D-01 0.190D+00 0.298D+00 0.643D+00 + Coeff: -0.520D-01-0.259D-01-0.528D-01 0.190D+00 0.298D+00 0.643D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=4.67D-06 DE=-1.39D-09 OVMax= 3.16D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337844268750 Delta-E= -0.000000001036 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337844268750 IErMin= 4 ErrMin= 2.96D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 4.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D-01 0.274D-01 0.282D-01-0.250D+00-0.232D+00-0.320D+00 + Coeff-Com: 0.169D+01 + Coeff: 0.557D-01 0.274D-01 0.282D-01-0.250D+00-0.232D+00-0.320D+00 + Coeff: 0.169D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=1.03D-05 DE=-1.04D-09 OVMax= 7.36D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337844271037 Delta-E= -0.000000002287 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337844271037 IErMin= 4 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-02-0.197D-02 0.215D-01 0.577D-01-0.260D-01-0.365D+00 + Coeff-Com: -0.147D+01 0.279D+01 + Coeff: -0.652D-02-0.197D-02 0.215D-01 0.577D-01-0.260D-01-0.365D+00 + Coeff: -0.147D+01 0.279D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=2.44D-05 DE=-2.29D-09 OVMax= 1.74D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337844276227 Delta-E= -0.000000005190 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337844276227 IErMin= 9 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 3.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D+00-0.117D+00-0.132D+00 0.105D+01 0.843D+00 0.205D+01 + Coeff-Com: -0.579D+01-0.263D+01 0.595D+01 + Coeff: -0.230D+00-0.117D+00-0.132D+00 0.105D+01 0.843D+00 0.205D+01 + Coeff: -0.579D+01-0.263D+01 0.595D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.26D-04 DE=-5.19D-09 OVMax= 8.98D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337844298856 Delta-E= -0.000000022629 Rises=F Damp=F + DIIS: error= 2.06D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337844298856 IErMin=10 ErrMin= 2.06D-06 + ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.671D-01 0.304D-01-0.385D-01-0.317D+00-0.456D+00 0.802D+00 + Coeff-Com: 0.477D+01-0.571D+01-0.136D+01 0.320D+01 + Coeff: 0.671D-01 0.304D-01-0.385D-01-0.317D+00-0.456D+00 0.802D+00 + Coeff: 0.477D+01-0.571D+01-0.136D+01 0.320D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=2.53D-04 DE=-2.26D-08 OVMax= 1.80D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337844322928 Delta-E= -0.000000024072 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337844322928 IErMin=11 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.638D-01 0.301D-01 0.247D-01-0.290D+00-0.267D+00-0.450D+00 + Coeff-Com: 0.209D+01-0.180D+00-0.159D+01 0.430D+00 0.115D+01 + Coeff: 0.638D-01 0.301D-01 0.247D-01-0.290D+00-0.267D+00-0.450D+00 + Coeff: 0.209D+01-0.180D+00-0.159D+01 0.430D+00 0.115D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=5.73D-06 MaxDP=7.83D-05 DE=-2.41D-08 OVMax= 5.59D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337844324598 Delta-E= -0.000000001670 Rises=F Damp=F + DIIS: error= 1.37D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337844324598 IErMin=12 ErrMin= 1.37D-07 + ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 1.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-01-0.803D-02-0.174D-02 0.724D-01 0.114D+00-0.168D-01 + Coeff-Com: -0.604D+00 0.266D+00 0.404D+00-0.230D+00-0.236D+00 0.126D+01 + Coeff: -0.165D-01-0.803D-02-0.174D-02 0.724D-01 0.114D+00-0.168D-01 + Coeff: -0.604D+00 0.266D+00 0.404D+00-0.230D+00-0.236D+00 0.126D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=7.00D-06 DE=-1.67D-09 OVMax= 4.96D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337844324615 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 3.59D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337844324615 IErMin=13 ErrMin= 3.59D-08 + ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 3.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-02 0.525D-03 0.979D-03-0.113D-01 0.393D-02-0.687D-02 + Coeff-Com: 0.762D-01-0.872D-01 0.106D-01 0.236D-01-0.396D-01-0.317D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.105D-02 0.525D-03 0.979D-03-0.113D-01 0.393D-02-0.687D-02 + Coeff: 0.762D-01-0.872D-01 0.106D-01 0.236D-01-0.396D-01-0.317D-01 + Coeff: 0.106D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=9.44D-08 MaxDP=1.30D-06 DE=-1.64D-11 OVMax= 9.20D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337844324615 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.29D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337844324615 IErMin=14 ErrMin= 1.29D-08 + ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-14 BMatP= 4.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.754D-03 0.349D-03 0.526D-03-0.318D-02-0.265D-02-0.750D-02 + Coeff-Com: 0.266D-01 0.481D-02-0.274D-01 0.645D-02 0.187D-01-0.772D-01 + Coeff-Com: -0.171D+00 0.123D+01 + Coeff: 0.754D-03 0.349D-03 0.526D-03-0.318D-02-0.265D-02-0.750D-02 + Coeff: 0.266D-01 0.481D-02-0.274D-01 0.645D-02 0.187D-01-0.772D-01 + Coeff: -0.171D+00 0.123D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.93D-09 MaxDP=6.99D-08 DE=-4.26D-13 OVMax= 4.15D-07 + + SCF Done: E(UB3LYP) = -186.337844325 A.U. after 19 cycles + NFock= 19 Conv=0.49D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6458 S= 0.8769 + = 0.00000000000 + KE= 1.859168802712D+02 PE=-5.633903415595D+02 EE= 1.287931750880D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6458, after 0.7646 + Leave Link 502 at Thu Jul 27 12:59:51 2023, MaxMem= 1879048192 cpu: 13.1 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:51 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:51 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-4.01642272D-01 1.41985870D-03 7.24971445D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001681141 0.002057070 0.003429140 + 2 8 -0.001112358 0.000158217 0.005403114 + 3 1 -0.001230020 -0.002270727 -0.003778008 + 4 1 0.000841932 0.000182379 -0.004975456 + 5 7 -0.000175640 -0.000094192 -0.000080780 + 6 1 -0.000005056 -0.000032747 0.000001990 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005403114 RMS 0.002306511 + Leave Link 716 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008718655 RMS 0.002565463 + Search for a saddle point. + Step number 8 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38610 + R2 0.00861 0.39467 + R3 0.04813 -0.00451 0.33147 + R4 -0.02385 0.00077 0.04215 0.01540 + R5 -0.00477 0.00022 0.00413 -0.00437 0.39498 + A1 0.09121 0.00783 0.00209 0.00250 0.00049 + A2 0.07012 0.00321 0.00134 0.00897 0.00102 + A3 0.00362 -0.00006 0.00489 0.00627 -0.00174 + A4 0.00089 -0.00000 0.00132 -0.01043 0.00578 + D1 0.01292 -0.00173 -0.01206 0.00457 0.00011 + D2 0.00451 -0.00068 -0.00907 -0.00032 -0.00015 + D3 0.00059 -0.00012 0.00500 0.00139 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27963 + A2 0.02650 0.19403 + A3 -0.00011 0.00470 0.02395 + A4 -0.00116 0.00032 -0.00671 0.02041 + D1 -0.00567 -0.01066 0.00178 0.00266 0.03648 + D2 -0.00090 0.00355 0.00178 -0.00194 -0.00305 + D3 0.00074 0.00376 0.00149 0.00016 -0.00087 + D2 D3 + D2 0.00504 + D3 0.00174 0.00195 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- 0.00032 0.00097 0.00521 0.01634 0.03348 + Eigenvalues --- 0.17236 0.22754 0.32834 0.39440 0.39537 + Eigenvalues --- 0.473301000.00000 + Eigenvectors required to have negative eigenvalues: + R4 D3 A4 D2 R3 + 1 0.77448 -0.42888 0.40494 0.17523 -0.09846 + R1 A3 A2 A1 R5 + 1 0.07321 -0.05662 -0.05288 -0.02164 0.00436 + Eigenvalue 1 is 3.22D-04 should be less than 0.000000 Eigenvector: + R4 D3 A4 D2 R3 + 1 0.77448 -0.42888 0.40494 0.17523 -0.09846 + R1 A3 A2 A1 R5 + 1 0.07321 -0.05662 -0.05288 -0.02164 0.00436 + RFO step: Lambda0=6.169829265D-04 Lambda=-7.59728587D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.430 + Iteration 1 RMS(Cart)= 0.03257775 RMS(Int)= 0.00086539 + Iteration 2 RMS(Cart)= 0.00146283 RMS(Int)= 0.00000181 + Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.63D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54699 -0.00050 0.00000 0.00103 0.00103 2.54802 + R2 1.94576 0.00007 0.00000 0.00006 0.00006 1.94582 + R3 1.87089 0.00160 0.00000 0.00072 0.00072 1.87161 + R4 3.26355 -0.00023 0.00000 0.03706 0.03706 3.30061 + R5 1.96126 -0.00001 0.00000 -0.00005 -0.00005 1.96121 + A1 1.77362 0.00019 0.00000 0.00033 0.00033 1.77395 + A2 1.86019 0.00025 0.00000 -0.00047 -0.00047 1.85971 + A3 2.69664 0.00007 0.00000 0.00232 0.00232 2.69896 + A4 2.20381 -0.00005 0.00000 0.03020 0.03020 2.23401 + D1 -2.78508 -0.00872 0.00000 0.00000 0.00000 -2.78508 + D2 1.83783 0.00001 0.00000 0.06561 0.06561 1.90344 + D3 -0.15609 0.00003 0.00000 -0.12812 -0.12812 -0.28421 + Item Value Threshold Converged? + Maximum Force 0.001596 0.000450 NO + RMS Force 0.000519 0.000300 NO + Maximum Displacement 0.056310 0.001800 NO + RMS Displacement 0.033237 0.001200 NO + Predicted change in Energy= 2.153444D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.787494 -1.565812 -0.095030 + 2 8 0 -0.564610 -2.133396 -0.116481 + 3 1 0 -2.324507 -2.250128 0.455948 + 4 1 0 0.078608 -1.409992 -0.325938 + 5 7 0 1.361840 -0.283652 0.041915 + 6 1 0 1.702374 0.014133 0.975964 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.348354 0.000000 + 3 H 1.029684 1.854330 0.000000 + 4 H 1.886779 0.990411 2.663107 0.000000 + 5 N 3.403085 2.675415 4.198524 1.746608 0.000000 + 6 H 3.977742 3.308252 4.648985 2.521843 1.037828 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.58D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.398144 -0.492013 -0.087796 + 2 8 0 0.591862 0.582272 0.030023 + 3 1 0 2.159268 -0.252908 0.563179 + 4 1 0 -0.302254 0.300415 -0.289395 + 5 7 0 -1.985134 -0.125477 -0.096597 + 6 1 0 -2.482979 -0.383252 0.776781 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.8071602 5.0354787 4.6566400 + Leave Link 202 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 62.0973873459 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999983 -0.005798 0.000348 -0.000015 Ang= -0.67 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6461 S= 0.8770 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.303202740646 + Leave Link 401 at Thu Jul 27 12:59:52 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337336616413 + DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337336616413 IErMin= 1 ErrMin= 1.87D-03 + ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.623 Goal= None Shift= 0.000 + Gap= 0.718 Goal= None Shift= 0.000 + GapD= 0.623 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.83D-04 MaxDP=3.65D-03 OVMax= 1.28D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337761890128 Delta-E= -0.000425273715 Rises=F Damp=F + DIIS: error= 6.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337761890128 IErMin= 2 ErrMin= 6.05D-04 + ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 + Coeff-Com: -0.561D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.558D-01 0.106D+01 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.20D-04 MaxDP=1.48D-03 DE=-4.25D-04 OVMax= 8.51D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337772899590 Delta-E= -0.000011009462 Rises=F Damp=F + DIIS: error= 7.12D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337772899590 IErMin= 2 ErrMin= 6.05D-04 + ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 5.88D-05 + IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 + Coeff-Com: -0.734D-01 0.666D+00 0.408D+00 + Coeff-En: 0.000D+00 0.322D+00 0.678D+00 + Coeff: -0.200D-01 0.416D+00 0.604D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.30D-04 MaxDP=1.45D-03 DE=-1.10D-05 OVMax= 1.35D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337785711833 Delta-E= -0.000012812243 Rises=F Damp=F + DIIS: error= 5.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337785711833 IErMin= 4 ErrMin= 5.51D-04 + ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 5.88D-05 + IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 + Coeff-Com: 0.227D-03-0.197D+00 0.504D+00 0.693D+00 + Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.599D+00 + Coeff: 0.678D-04-0.588D-01 0.432D+00 0.627D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=6.59D-05 MaxDP=7.04D-04 DE=-1.28D-05 OVMax= 6.26D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337807358898 Delta-E= -0.000021647065 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337807358898 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 5.88D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.114D-01-0.226D+00 0.143D+00 0.401D+00 0.671D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.114D-01-0.226D+00 0.143D+00 0.400D+00 0.672D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=1.90D-04 DE=-2.16D-05 OVMax= 1.20D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337808717728 Delta-E= -0.000001358830 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337808717728 IErMin= 6 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 3.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D-02-0.110D+00 0.602D-02 0.129D+00 0.420D+00 0.548D+00 + Coeff: 0.677D-02-0.110D+00 0.602D-02 0.129D+00 0.420D+00 0.548D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=5.66D-05 DE=-1.36D-06 OVMax= 2.53D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337807832839 Delta-E= 0.000000884889 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337807832839 IErMin= 1 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-08 BMatP= 8.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=5.66D-05 DE= 8.85D-07 OVMax= 3.48D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337807908471 Delta-E= -0.000000075631 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337807908471 IErMin= 1 ErrMin= 2.78D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 8.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.641D+00 0.359D+00 + Coeff: 0.641D+00 0.359D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=2.04D-06 MaxDP=3.62D-05 DE=-7.56D-08 OVMax= 1.26D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337807975170 Delta-E= -0.000000066700 Rises=F Damp=F + DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337807975170 IErMin= 3 ErrMin= 2.68D-05 + ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 8.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D+00 0.168D+00 0.622D+00 + Coeff: 0.210D+00 0.168D+00 0.622D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=2.95D-05 DE=-6.67D-08 OVMax= 2.21D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337808035377 Delta-E= -0.000000060207 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337808035377 IErMin= 4 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 3.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D+00-0.128D+00 0.166D+00 0.124D+01 + Coeff: -0.273D+00-0.128D+00 0.166D+00 0.124D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=5.39D-06 MaxDP=6.94D-05 DE=-6.02D-08 OVMax= 5.29D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337808175305 Delta-E= -0.000000139928 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337808175305 IErMin= 5 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D+00-0.874D-01-0.593D-01 0.579D+00 0.729D+00 + Coeff: -0.161D+00-0.874D-01-0.593D-01 0.579D+00 0.729D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=4.55D-05 DE=-1.40D-07 OVMax= 3.40D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337808264175 Delta-E= -0.000000088870 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337808264175 IErMin= 6 ErrMin= 2.53D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D+01 0.849D+00-0.149D+01-0.847D+01 0.200D+01 0.627D+01 + Coeff: 0.184D+01 0.849D+00-0.149D+01-0.847D+01 0.200D+01 0.627D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.77D-05 MaxDP=6.40D-04 DE=-8.89D-08 OVMax= 4.68D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337809396566 Delta-E= -0.000001132391 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337809396566 IErMin= 7 ErrMin= 2.15D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 2.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-01 0.803D-01 0.907D+00 0.471D+00-0.342D+01-0.992D+00 + Coeff-Com: 0.389D+01 + Coeff: 0.693D-01 0.803D-01 0.907D+00 0.471D+00-0.342D+01-0.992D+00 + Coeff: 0.389D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.35D-04 MaxDP=1.84D-03 DE=-1.13D-06 OVMax= 1.32D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337811680076 Delta-E= -0.000002283510 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337811680076 IErMin= 8 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.447D+00-0.160D+00 0.100D+01 0.181D+01-0.161D+01-0.230D+01 + Coeff-Com: 0.188D+01 0.822D+00 + Coeff: -0.447D+00-0.160D+00 0.100D+01 0.181D+01-0.161D+01-0.230D+01 + Coeff: 0.188D+01 0.822D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.60D-05 MaxDP=6.35D-04 DE=-2.28D-06 OVMax= 4.50D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337812150922 Delta-E= -0.000000470846 Rises=F Damp=F + DIIS: error= 8.08D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337812150922 IErMin= 9 ErrMin= 8.08D-06 + ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D+00 0.425D+00-0.842D+00-0.382D+01-0.172D+01 0.597D+01 + Coeff-Com: -0.779D+00-0.274D+01 0.353D+01 + Coeff: 0.980D+00 0.425D+00-0.842D+00-0.382D+01-0.172D+01 0.597D+01 + Coeff: -0.779D+00-0.274D+01 0.353D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=6.87D-05 MaxDP=9.56D-04 DE=-4.71D-07 OVMax= 6.72D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337812560038 Delta-E= -0.000000409116 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337812560038 IErMin=10 ErrMin= 3.42D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 6.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D+00 0.436D-01-0.164D+00-0.154D+00-0.128D+01 0.140D+01 + Coeff-Com: -0.439D-01-0.372D+00 0.412D+00 0.104D+01 + Coeff: 0.115D+00 0.436D-01-0.164D+00-0.154D+00-0.128D+01 0.140D+01 + Coeff: -0.439D-01-0.372D+00 0.412D+00 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.08D-05 MaxDP=5.76D-04 DE=-4.09D-07 OVMax= 4.00D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337812633507 Delta-E= -0.000000073469 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337812633507 IErMin=11 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00 0.696D-01-0.628D-01-0.611D+00-0.500D-01 0.449D+00 + Coeff-Com: 0.237D+00-0.109D+00-0.415D+00 0.454D+00 0.903D+00 + Coeff: 0.136D+00 0.696D-01-0.628D-01-0.611D+00-0.500D-01 0.449D+00 + Coeff: 0.237D+00-0.109D+00-0.415D+00 0.454D+00 0.903D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.49D-05 DE=-7.35D-08 OVMax= 1.64D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337812634802 Delta-E= -0.000000001294 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337812634802 IErMin=12 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-01-0.258D-01 0.759D-01 0.257D+00-0.993D-01-0.265D+00 + Coeff-Com: 0.135D+00 0.212D+00-0.331D+00 0.174D-01 0.315D+00 0.771D+00 + Coeff: -0.625D-01-0.258D-01 0.759D-01 0.257D+00-0.993D-01-0.265D+00 + Coeff: 0.135D+00 0.212D+00-0.331D+00 0.174D-01 0.315D+00 0.771D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=2.62D-05 DE=-1.29D-09 OVMax= 1.81D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337812635061 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.99D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337812635061 IErMin=13 ErrMin= 1.99D-07 + ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-12 BMatP= 3.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-02-0.137D-02-0.187D-02 0.167D-01 0.381D-02 0.862D-02 + Coeff-Com: -0.279D-01 0.115D-01 0.888D-02-0.510D-01-0.615D-01-0.107D+00 + Coeff-Com: 0.120D+01 + Coeff: -0.316D-02-0.137D-02-0.187D-02 0.167D-01 0.381D-02 0.862D-02 + Coeff: -0.279D-01 0.115D-01 0.888D-02-0.510D-01-0.615D-01-0.107D+00 + Coeff: 0.120D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=2.16D-07 MaxDP=2.96D-06 DE=-2.59D-10 OVMax= 2.08D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337812635064 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337812635064 IErMin=14 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 9.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D-02 0.130D-02-0.635D-02-0.144D-01 0.485D-02 0.231D-01 + Coeff-Com: -0.156D-01-0.143D-01 0.278D-01-0.303D-02-0.709D-03-0.109D+00 + Coeff-Com: 0.130D+00 0.973D+00 + Coeff: 0.365D-02 0.130D-02-0.635D-02-0.144D-01 0.485D-02 0.231D-01 + Coeff: -0.156D-01-0.143D-01 0.278D-01-0.303D-02-0.709D-03-0.109D+00 + Coeff: 0.130D+00 0.973D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=3.06D-08 MaxDP=3.97D-07 DE=-3.13D-12 OVMax= 3.33D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337812635066 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.67D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.337812635066 IErMin=15 ErrMin= 6.67D-09 + ErrMax= 6.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 3.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-03 0.358D-03-0.756D-03-0.384D-02 0.154D-02 0.203D-02 + Coeff-Com: -0.479D-04-0.346D-02 0.379D-02 0.277D-02 0.322D-02-0.412D-02 + Coeff-Com: -0.746D-01 0.116D+00 0.957D+00 + Coeff: 0.850D-03 0.358D-03-0.756D-03-0.384D-02 0.154D-02 0.203D-02 + Coeff: -0.479D-04-0.346D-02 0.379D-02 0.277D-02 0.322D-02-0.412D-02 + Coeff: -0.746D-01 0.116D+00 0.957D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.76D-08 MaxDP=2.44D-07 DE=-1.85D-12 OVMax= 1.73D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337812635066 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.54D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -186.337812635066 IErMin=15 ErrMin= 6.67D-09 + ErrMax= 7.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.58D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.34D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.257D-04 0.153D-03 0.113D-03-0.974D-03-0.975D-04 0.938D-03 + Coeff-Com: 0.522D-03-0.112D-02 0.630D-03-0.246D-02 0.105D-01-0.121D-01 + Coeff-Com: -0.727D-01-0.555D-01 0.113D+01 + Coeff: 0.257D-04 0.153D-03 0.113D-03-0.974D-03-0.975D-04 0.938D-03 + Coeff: 0.522D-03-0.112D-02 0.630D-03-0.246D-02 0.105D-01-0.121D-01 + Coeff: -0.727D-01-0.555D-01 0.113D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=5.17D-09 MaxDP=7.31D-08 DE= 8.53D-14 OVMax= 4.97D-07 + + SCF Done: E(UB3LYP) = -186.337812635 A.U. after 22 cycles + NFock= 22 Conv=0.52D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6528 S= 0.8794 + = 0.00000000000 + KE= 1.859139524854D+02 PE=-5.629118067413D+02 EE= 1.285626542750D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6528, after 0.7647 + Leave Link 502 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 15.5 elap: 2.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-4.40999396D-01-3.37997816D-02 7.11176996D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001190215 0.002462461 0.003618755 + 2 8 0.000650445 0.001475302 0.005159177 + 3 1 -0.001152889 -0.002305030 -0.003987043 + 4 1 -0.000220344 -0.001506682 -0.004647552 + 5 7 -0.000484387 -0.000005856 -0.000225195 + 6 1 0.000016961 -0.000120195 0.000081859 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005159177 RMS 0.002316084 + Leave Link 716 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009047667 RMS 0.002622853 + Search for a saddle point. + Step number 9 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38562 + R2 0.00864 0.39467 + R3 0.04974 -0.00462 0.32672 + R4 -0.02580 0.00099 0.05099 0.01638 + R5 -0.00481 0.00022 0.00426 -0.00458 0.39498 + A1 0.09132 0.00782 0.00172 0.00298 0.00050 + A2 0.07030 0.00320 0.00073 0.00953 0.00103 + A3 0.00397 -0.00011 0.00328 0.00601 -0.00170 + A4 0.00009 0.00009 0.00504 -0.00985 0.00568 + D1 0.01305 -0.00174 -0.01241 0.00550 0.00013 + D2 0.00348 -0.00055 -0.00431 0.00012 -0.00029 + D3 0.00189 -0.00029 -0.00133 0.00089 0.00006 + A1 A2 A3 A4 D1 + A1 0.27960 + A2 0.02646 0.19398 + A3 -0.00020 0.00460 0.02398 + A4 -0.00095 0.00057 -0.00690 0.02069 + D1 -0.00571 -0.01072 0.00162 0.00305 0.03646 + D2 -0.00063 0.00390 0.00156 -0.00170 -0.00257 + D3 0.00035 0.00321 0.00193 -0.00003 -0.00149 + D2 D3 + D2 0.00526 + D3 0.00152 0.00203 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00180 0.00148 0.00536 0.01622 0.03350 + Eigenvalues --- 0.17239 0.22739 0.32634 0.39437 0.39537 + Eigenvalues --- 0.473281000.00000 + Eigenvectors required to have negative eigenvalues: + R4 A4 D3 R3 R1 + 1 0.86591 0.39479 -0.22168 -0.15513 0.09933 + A2 A3 D2 A1 R5 + 1 -0.06956 -0.06438 0.03431 -0.03215 0.00723 + RFO step: Lambda0=9.249422423D-05 Lambda=-8.28332951D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.219 + Iteration 1 RMS(Cart)= 0.01779961 RMS(Int)= 0.00007905 + Iteration 2 RMS(Cart)= 0.00006812 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.46D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54802 0.00003 0.00000 0.00526 0.00526 2.55328 + R2 1.94582 -0.00000 0.00000 -0.00028 -0.00028 1.94554 + R3 1.87161 -0.00063 0.00000 -0.00852 -0.00852 1.86309 + R4 3.30061 -0.00045 0.00000 0.04451 0.04451 3.34512 + R5 1.96121 0.00004 0.00000 0.00041 0.00041 1.96162 + A1 1.77395 0.00002 0.00000 -0.00171 -0.00171 1.77224 + A2 1.85971 0.00003 0.00000 -0.00366 -0.00366 1.85605 + A3 2.69896 0.00014 0.00000 -0.00278 -0.00278 2.69618 + A4 2.23401 -0.00019 0.00000 0.01984 0.01984 2.25386 + D1 -2.78508 -0.00905 0.00000 0.00000 0.00000 -2.78508 + D2 1.90344 -0.00010 0.00000 -0.00577 -0.00577 1.89767 + D3 -0.28421 0.00016 0.00000 -0.00027 -0.00027 -0.28448 + Item Value Threshold Converged? + Maximum Force 0.000626 0.000450 NO + RMS Force 0.000251 0.000300 YES + Maximum Displacement 0.034632 0.001800 NO + RMS Displacement 0.017767 0.001200 NO + Predicted change in Energy= 1.656205D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.793234 -1.566977 -0.094697 + 2 8 0 -0.570044 -2.140222 -0.122298 + 3 1 0 -2.329765 -2.252760 0.454650 + 4 1 0 0.069655 -1.419171 -0.329367 + 5 7 0 1.368899 -0.278507 0.050542 + 6 1 0 1.720701 0.028790 0.977547 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.351135 0.000000 + 3 H 1.029537 1.855303 0.000000 + 4 H 1.883421 0.985905 2.658340 0.000000 + 5 N 3.417651 2.693577 4.212018 1.770163 0.000000 + 6 H 4.005486 3.340926 4.678159 2.555497 1.038044 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.23D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.401608 -0.495678 -0.088480 + 2 8 0 0.599692 0.585162 0.031023 + 3 1 0 2.161842 -0.261391 0.565049 + 4 1 0 -0.290036 0.307377 -0.290270 + 5 7 0 -1.995765 -0.124005 -0.095650 + 6 1 0 -2.510244 -0.389498 0.765952 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.3619434 4.9855872 4.6085787 + Leave Link 202 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.9134771536 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:55 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:56 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:56 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 -0.001615 0.000287 0.000789 Ang= -0.21 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6532 S= 0.8796 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.302035263370 + Leave Link 401 at Thu Jul 27 12:59:56 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337669783298 + DIIS: error= 9.32D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337669783298 IErMin= 1 ErrMin= 9.32D-04 + ErrMax= 9.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.32D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.629 Goal= None Shift= 0.000 + Gap= 0.725 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=1.67D-03 OVMax= 1.50D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337764910826 Delta-E= -0.000095127528 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337764910826 IErMin= 2 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 2.29D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.273D+00 0.727D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.272D+00 0.728D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=9.60D-05 MaxDP=1.25D-03 DE=-9.51D-05 OVMax= 7.49D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337763072959 Delta-E= 0.000001837867 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337764910826 IErMin= 3 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 9.05D-05 + IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 + Coeff-Com: -0.567D-01 0.550D+00 0.506D+00 + Coeff-En: 0.000D+00 0.518D+00 0.482D+00 + Coeff: -0.167D-01 0.527D+00 0.489D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=6.92D-05 MaxDP=7.73D-04 DE= 1.84D-06 OVMax= 7.21D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337788756666 Delta-E= -0.000025683707 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337788756666 IErMin= 4 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 9.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.182D-01-0.431D-03 0.147D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01-0.430D-03 0.146D+00 0.872D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=1.95D-04 DE=-2.57D-05 OVMax= 1.38D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337789658980 Delta-E= -0.000000902314 Rises=F Damp=F + DIIS: error= 8.42D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337789658980 IErMin= 5 ErrMin= 8.42D-05 + ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 3.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.329D-02-0.203D+00-0.439D-01 0.660D+00 0.584D+00 + Coeff: 0.329D-02-0.203D+00-0.439D-01 0.660D+00 0.584D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.27D-04 DE=-9.02D-07 OVMax= 5.28D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337789063933 Delta-E= 0.000000595046 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337789063933 IErMin= 1 ErrMin= 2.53D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.27D-04 DE= 5.95D-07 OVMax= 1.77D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337789045446 Delta-E= 0.000000018487 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337789063933 IErMin= 1 ErrMin= 2.53D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D+00 0.361D+00 + Coeff: 0.639D+00 0.361D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=4.24D-05 DE= 1.85D-08 OVMax= 1.25D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337789109277 Delta-E= -0.000000063831 Rises=F Damp=F + DIIS: error= 8.38D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337789109277 IErMin= 3 ErrMin= 8.38D-06 + ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D+00 0.178D+00 0.615D+00 + Coeff: 0.207D+00 0.178D+00 0.615D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=9.11D-07 MaxDP=1.12D-05 DE=-6.38D-08 OVMax= 7.21D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337789117990 Delta-E= -0.000000008713 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337789117990 IErMin= 4 ErrMin= 8.27D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 1.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00-0.534D-01 0.115D+00 0.109D+01 + Coeff: -0.149D+00-0.534D-01 0.115D+00 0.109D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.53D-06 MaxDP=1.99D-05 DE=-8.71D-09 OVMax= 1.38D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337789130467 Delta-E= -0.000000012478 Rises=F Damp=F + DIIS: error= 8.25D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337789130467 IErMin= 5 ErrMin= 8.25D-06 + ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+00-0.636D-01-0.693D-01 0.606D+00 0.652D+00 + Coeff: -0.126D+00-0.636D-01-0.693D-01 0.606D+00 0.652D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.38D-05 DE=-1.25D-08 OVMax= 9.78D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337789138714 Delta-E= -0.000000008247 Rises=F Damp=F + DIIS: error= 8.12D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337789138714 IErMin= 6 ErrMin= 8.12D-06 + ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.444D-01-0.249D-01-0.548D-01 0.170D+00 0.394D+00 0.559D+00 + Coeff: -0.444D-01-0.249D-01-0.548D-01 0.170D+00 0.394D+00 0.559D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=7.34D-07 MaxDP=1.03D-05 DE=-8.25D-09 OVMax= 7.15D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337789144685 Delta-E= -0.000000005971 Rises=F Damp=F + DIIS: error= 8.10D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337789144685 IErMin= 7 ErrMin= 8.10D-06 + ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 2.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D+00 0.116D+00 0.144D+00-0.108D+01-0.133D+01-0.775D+00 + Coeff-Com: 0.370D+01 + Coeff: 0.225D+00 0.116D+00 0.144D+00-0.108D+01-0.133D+01-0.775D+00 + Coeff: 0.370D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.96D-06 MaxDP=6.91D-05 DE=-5.97D-09 OVMax= 4.88D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337789184211 Delta-E= -0.000000039526 Rises=F Damp=F + DIIS: error= 7.79D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337789184211 IErMin= 8 ErrMin= 7.79D-06 + ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.957D-01 0.600D-01 0.173D+00-0.302D+00-0.105D+01-0.213D+01 + Coeff-Com: -0.866D+00 0.502D+01 + Coeff: 0.957D-01 0.600D-01 0.173D+00-0.302D+00-0.105D+01-0.213D+01 + Coeff: -0.866D+00 0.502D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=3.28D-04 DE=-3.95D-08 OVMax= 2.32D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337789349855 Delta-E= -0.000000165644 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337789349855 IErMin= 9 ErrMin= 6.35D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.582D+00-0.304D+00-0.386D+00 0.292D+01 0.305D+01 0.402D+01 + Coeff-Com: -0.967D+01-0.173D+01 0.367D+01 + Coeff: -0.582D+00-0.304D+00-0.386D+00 0.292D+01 0.305D+01 0.402D+01 + Coeff: -0.967D+01-0.173D+01 0.367D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=5.68D-05 MaxDP=7.84D-04 DE=-1.66D-07 OVMax= 5.58D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337789598364 Delta-E= -0.000000248509 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337789598364 IErMin=10 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 1.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.627D-01-0.377D-01-0.117D+00 0.412D+00 0.781D-01 0.149D+01 + Coeff-Com: -0.487D+00-0.177D+01 0.190D+00 0.130D+01 + Coeff: -0.627D-01-0.377D-01-0.117D+00 0.412D+00 0.781D-01 0.149D+01 + Coeff: -0.487D+00-0.177D+01 0.190D+00 0.130D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=2.89D-04 DE=-2.49D-07 OVMax= 2.06D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337789636838 Delta-E= -0.000000038474 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337789636838 IErMin=11 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 6.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-01 0.154D-01 0.679D-01-0.206D+00 0.654D-01-0.126D+01 + Coeff-Com: 0.101D+01 0.372D+00-0.125D+00-0.605D+00 0.163D+01 + Coeff: 0.337D-01 0.154D-01 0.679D-01-0.206D+00 0.654D-01-0.126D+01 + Coeff: 0.101D+01 0.372D+00-0.125D+00-0.605D+00 0.163D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=2.07D-04 DE=-3.85D-08 OVMax= 1.48D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337789646529 Delta-E= -0.000000009690 Rises=F Damp=F + DIIS: error= 2.63D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337789646529 IErMin=12 ErrMin= 2.63D-07 + ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.282D-01-0.146D-01-0.915D-02 0.116D+00 0.202D+00-0.942D-01 + Coeff-Com: -0.444D+00 0.192D+00 0.208D+00-0.289D+00-0.345D-01 0.120D+01 + Coeff: -0.282D-01-0.146D-01-0.915D-02 0.116D+00 0.202D+00-0.942D-01 + Coeff: -0.444D+00 0.192D+00 0.208D+00-0.289D+00-0.345D-01 0.120D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.04D-06 MaxDP=2.81D-05 DE=-9.69D-09 OVMax= 2.01D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337789646695 Delta-E= -0.000000000166 Rises=F Damp=F + DIIS: error= 9.18D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337789646695 IErMin=13 ErrMin= 9.18D-08 + ErrMax= 9.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-02-0.137D-02-0.187D-02 0.137D-01 0.184D-01 0.262D-01 + Coeff-Com: -0.161D-01-0.580D-01 0.196D-01 0.546D-01-0.100D+00 0.533D-02 + Coeff-Com: 0.104D+01 + Coeff: -0.300D-02-0.137D-02-0.187D-02 0.137D-01 0.184D-01 0.262D-01 + Coeff: -0.161D-01-0.580D-01 0.196D-01 0.546D-01-0.100D+00 0.533D-02 + Coeff: 0.104D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.90D-06 DE=-1.66D-10 OVMax= 1.37D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337789646697 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.51D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337789646697 IErMin=14 ErrMin= 2.51D-08 + ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-02 0.215D-02 0.200D-02-0.214D-01-0.267D-01-0.844D-02 + Coeff-Com: 0.925D-01-0.287D-01-0.312D-01 0.411D-01-0.217D-01-0.132D+00 + Coeff-Com: 0.101D+00 0.103D+01 + Coeff: 0.440D-02 0.215D-02 0.200D-02-0.214D-01-0.267D-01-0.844D-02 + Coeff: 0.925D-01-0.287D-01-0.312D-01 0.411D-01-0.217D-01-0.132D+00 + Coeff: 0.101D+00 0.103D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.73D-08 MaxDP=2.38D-07 DE=-1.85D-12 OVMax= 1.57D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337789646697 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.97D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -186.337789646697 IErMin=15 ErrMin= 9.97D-09 + ErrMax= 9.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 2.02D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-02 0.620D-03 0.880D-03-0.663D-02-0.576D-02-0.900D-02 + Coeff-Com: 0.271D-01-0.462D-02-0.811D-02 0.393D-02 0.120D-01-0.201D-01 + Coeff-Com: -0.897D-01 0.654D-01 0.103D+01 + Coeff: 0.129D-02 0.620D-03 0.880D-03-0.663D-02-0.576D-02-0.900D-02 + Coeff: 0.271D-01-0.462D-02-0.811D-02 0.393D-02 0.120D-01-0.201D-01 + Coeff: -0.897D-01 0.654D-01 0.103D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=3.05D-09 MaxDP=3.65D-08 DE= 1.71D-13 OVMax= 2.55D-07 + + SCF Done: E(UB3LYP) = -186.337789647 A.U. after 20 cycles + NFock= 20 Conv=0.30D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6633 S= 0.8832 + = 0.00000000000 + KE= 1.859166790670D+02 PE=-5.625598822714D+02 EE= 1.283919364042D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6633, after 0.7650 + Leave Link 502 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 13.8 elap: 1.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-4.82603511D-01-4.15084683D-02 7.03796015D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001599190 0.002360334 0.003772575 + 2 8 -0.000625531 0.000503244 0.005703125 + 3 1 -0.001264769 -0.002380836 -0.004143961 + 4 1 0.000673755 -0.000392208 -0.005223660 + 5 7 -0.000412544 0.000003032 -0.000138027 + 6 1 0.000029900 -0.000093565 0.000029947 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005703125 RMS 0.002450235 + Leave Link 716 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009422935 RMS 0.002738782 + Search for a saddle point. + Step number 10 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38709 + R2 0.00852 0.39468 + R3 0.04496 -0.00426 0.34002 + R4 -0.02041 0.00043 0.02681 0.01231 + R5 -0.00468 0.00021 0.00385 -0.00417 0.39498 + A1 0.09095 0.00785 0.00301 0.00196 0.00048 + A2 0.06969 0.00325 0.00302 0.00882 0.00101 + A3 0.00352 -0.00005 0.00534 0.00561 -0.00179 + A4 0.00243 -0.00015 -0.00563 -0.01262 0.00583 + D1 0.01262 -0.00171 -0.01140 0.00266 0.00009 + D2 0.00348 -0.00055 -0.00434 0.00020 -0.00028 + D3 0.00086 -0.00020 0.00295 0.00134 0.00004 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02658 0.19410 + A3 -0.00007 0.00480 0.02385 + A4 -0.00137 0.00037 -0.00713 0.01895 + D1 -0.00558 -0.01048 0.00184 0.00177 0.03652 + D2 -0.00064 0.00387 0.00160 -0.00164 -0.00257 + D3 0.00051 0.00326 0.00222 0.00044 -0.00096 + D2 D3 + D2 0.00525 + D3 0.00146 0.00191 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00062 0.00176 0.00534 0.01631 0.03367 + Eigenvalues --- 0.17262 0.22800 0.33258 0.39445 0.39536 + Eigenvalues --- 0.473361000.00000 + Eigenvectors required to have negative eigenvalues: + R4 D3 A4 D2 R1 + 1 0.71002 -0.48282 0.46995 0.18598 0.05034 + R3 A2 A3 A1 R5 + 1 -0.04803 -0.04459 0.01782 -0.01290 0.00201 + RFO step: Lambda0=2.347989514D-04 Lambda=-1.60563615D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.121 + Iteration 1 RMS(Cart)= 0.02434740 RMS(Int)= 0.00025124 + Iteration 2 RMS(Cart)= 0.00025531 RMS(Int)= 0.00000007 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.88D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55328 -0.00032 0.00000 0.00261 0.00261 2.55589 + R2 1.94554 0.00003 0.00000 -0.00007 -0.00007 1.94547 + R3 1.86309 0.00096 0.00000 -0.00223 -0.00223 1.86086 + R4 3.34512 -0.00036 0.00000 0.04033 0.04033 3.38545 + R5 1.96162 0.00001 0.00000 0.00009 0.00009 1.96171 + A1 1.77224 0.00009 0.00000 -0.00060 -0.00060 1.77163 + A2 1.85605 0.00008 0.00000 -0.00238 -0.00238 1.85367 + A3 2.69618 0.00015 0.00000 0.00307 0.00307 2.69925 + A4 2.25386 -0.00010 0.00000 0.02881 0.02881 2.28267 + D1 -2.78508 -0.00942 0.00000 0.00000 -0.00000 -2.78508 + D2 1.89767 -0.00008 0.00000 0.01378 0.01378 1.91146 + D3 -0.28448 0.00014 0.00000 -0.03767 -0.03767 -0.32215 + Item Value Threshold Converged? + Maximum Force 0.000956 0.000450 NO + RMS Force 0.000333 0.000300 NO + Maximum Displacement 0.048807 0.001800 NO + RMS Displacement 0.024448 0.001200 NO + Predicted change in Energy= 2.531012D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.802422 -1.570111 -0.092969 + 2 8 0 -0.579166 -2.146010 -0.128822 + 3 1 0 -2.339289 -2.261835 0.448476 + 4 1 0 0.059259 -1.423082 -0.327487 + 5 7 0 1.381301 -0.278327 0.061397 + 6 1 0 1.746528 0.050518 0.975783 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.352516 0.000000 + 3 H 1.029499 1.855995 0.000000 + 4 H 1.882146 0.984724 2.656813 0.000000 + 5 N 3.439277 2.714379 4.234019 1.791504 0.000000 + 6 H 4.045210 3.384338 4.724291 2.591696 1.038091 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.58D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.408694 -0.497799 -0.088894 + 2 8 0 0.608244 0.585686 0.032104 + 3 1 0 2.170503 -0.264162 0.562973 + 4 1 0 -0.280818 0.307628 -0.287168 + 5 7 0 -2.009767 -0.120005 -0.093899 + 6 1 0 -2.548125 -0.404330 0.746912 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.3448235 4.9167268 4.5466603 + Leave Link 202 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.7059396451 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 12:59:58 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 12:59:59 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 12:59:59 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999997 -0.002346 0.000340 0.000706 Ang= -0.28 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6637 S= 0.8834 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.301264663799 + Leave Link 401 at Thu Jul 27 12:59:59 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337567253667 + DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337567253667 IErMin= 1 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.636 Goal= None Shift= 0.000 + Gap= 0.728 Goal= None Shift= 0.000 + GapD= 0.636 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.98D-04 MaxDP=2.73D-03 OVMax= 1.17D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337736263996 Delta-E= -0.000169010329 Rises=F Damp=F + DIIS: error= 4.89D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337736263996 IErMin= 2 ErrMin= 4.89D-04 + ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 3.40D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 + Coeff-Com: 0.404D-01 0.960D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.403D-01 0.960D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=9.49D-05 MaxDP=1.23D-03 DE=-1.69D-04 OVMax= 6.76D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337734157208 Delta-E= 0.000002106788 Rises=F Damp=F + DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337736263996 IErMin= 2 ErrMin= 4.89D-04 + ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 5.00D-05 + IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 + Coeff-Com: -0.764D-01 0.652D+00 0.424D+00 + Coeff-En: 0.000D+00 0.531D+00 0.469D+00 + Coeff: -0.224D-01 0.567D+00 0.456D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=7.82D-05 MaxDP=8.32D-04 DE= 2.11D-06 OVMax= 7.96D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337758023991 Delta-E= -0.000023866783 Rises=F Damp=F + DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337758023991 IErMin= 4 ErrMin= 2.00D-04 + ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 5.00D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 + Coeff-Com: -0.111D-01-0.127D+00 0.224D+00 0.915D+00 + Coeff-En: 0.000D+00 0.000D+00 0.417D-01 0.958D+00 + Coeff: -0.111D-01-0.127D+00 0.223D+00 0.915D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=2.83D-04 DE=-2.39D-05 OVMax= 1.66D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337761195562 Delta-E= -0.000003171571 Rises=F Damp=F + DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337761195562 IErMin= 5 ErrMin= 1.00D-04 + ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 1.23D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 + Coeff-Com: 0.939D-02-0.254D+00 0.720D-01 0.653D+00 0.520D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.938D-02-0.254D+00 0.720D-01 0.652D+00 0.520D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.62D-06 MaxDP=1.29D-04 DE=-3.17D-06 OVMax= 6.93D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337760906587 Delta-E= 0.000000288975 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337760906587 IErMin= 1 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.62D-06 MaxDP=1.29D-04 DE= 2.89D-07 OVMax= 2.19D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337760864927 Delta-E= 0.000000041660 Rises=F Damp=F + DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.337760906587 IErMin= 1 ErrMin= 3.11D-05 + ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.644D+00 0.356D+00 + Coeff: 0.644D+00 0.356D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=5.43D-05 DE= 4.17D-08 OVMax= 1.47D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337760953660 Delta-E= -0.000000088733 Rises=F Damp=F + DIIS: error= 6.42D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337760953660 IErMin= 3 ErrMin= 6.42D-06 + ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+00 0.143D+00 0.700D+00 + Coeff: 0.157D+00 0.143D+00 0.700D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=7.05D-07 MaxDP=1.07D-05 DE=-8.87D-08 OVMax= 5.13D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337760957136 Delta-E= -0.000000003477 Rises=F Damp=F + DIIS: error= 3.04D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337760957136 IErMin= 4 ErrMin= 3.04D-06 + ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D+00-0.598D-01 0.299D+00 0.921D+00 + Coeff: -0.160D+00-0.598D-01 0.299D+00 0.921D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=9.02D-06 DE=-3.48D-09 OVMax= 5.73D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337760958592 Delta-E= -0.000000001456 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337760958592 IErMin= 5 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D+00-0.607D-01 0.743D-01 0.558D+00 0.555D+00 + Coeff: -0.127D+00-0.607D-01 0.743D-01 0.558D+00 0.555D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=3.03D-06 DE=-1.46D-09 OVMax= 2.21D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337760958871 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 7.93D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337760958871 IErMin= 6 ErrMin= 7.93D-07 + ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 8.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.517D-01-0.279D-01-0.380D-02 0.178D+00 0.317D+00 0.588D+00 + Coeff: -0.517D-01-0.279D-01-0.380D-02 0.178D+00 0.317D+00 0.588D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=8.27D-08 MaxDP=1.18D-06 DE=-2.79D-10 OVMax= 5.06D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337760958918 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337760958918 IErMin= 7 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-12 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.969D-02 0.444D-02-0.171D-02-0.432D-01-0.416D-01-0.481D-01 + Coeff-Com: 0.112D+01 + Coeff: 0.969D-02 0.444D-02-0.171D-02-0.432D-01-0.416D-01-0.481D-01 + Coeff: 0.112D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.74D-08 MaxDP=8.84D-07 DE=-4.72D-11 OVMax= 6.45D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337760958947 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.39D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337760958947 IErMin= 8 ErrMin= 4.39D-07 + ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 8.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.744D-02 0.380D-02 0.567D-03-0.290D-01-0.346D-01-0.949D-01 + Coeff-Com: 0.193D+00 0.954D+00 + Coeff: 0.744D-02 0.380D-02 0.567D-03-0.290D-01-0.346D-01-0.949D-01 + Coeff: 0.193D+00 0.954D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.11D-08 MaxDP=8.16D-07 DE=-2.90D-11 OVMax= 6.03D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337760958974 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 4.32D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337760958974 IErMin= 9 ErrMin= 4.32D-07 + ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-12 BMatP= 7.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.747D-02-0.382D-02 0.219D-03 0.299D-01 0.407D-01 0.711D-01 + Coeff-Com: -0.488D+00-0.918D+00 0.228D+01 + Coeff: -0.747D-02-0.382D-02 0.219D-03 0.299D-01 0.407D-01 0.711D-01 + Coeff: -0.488D+00-0.918D+00 0.228D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=1.98D-06 DE=-2.64D-11 OVMax= 1.45D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337760959037 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 4.21D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337760959037 IErMin=10 ErrMin= 4.21D-07 + ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-12 BMatP= 6.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02 0.112D-02-0.259D-02 0.156D-02-0.395D-01 0.937D-01 + Coeff-Com: 0.621D+00-0.573D+00-0.570D+01 0.660D+01 + Coeff: 0.126D-02 0.112D-02-0.259D-02 0.156D-02-0.395D-01 0.937D-01 + Coeff: 0.621D+00-0.573D+00-0.570D+01 0.660D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=8.22D-07 MaxDP=1.11D-05 DE=-6.30D-11 OVMax= 8.10D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337760959363 Delta-E= -0.000000000327 Rises=F Damp=F + DIIS: error= 3.71D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337760959363 IErMin=11 ErrMin= 3.71D-07 + ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 6.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D-01 0.190D-01-0.443D-02-0.145D+00-0.228D+00-0.319D+00 + Coeff-Com: 0.220D+01 0.431D+01-0.967D+01 0.155D+00 0.465D+01 + Coeff: 0.367D-01 0.190D-01-0.443D-02-0.145D+00-0.228D+00-0.319D+00 + Coeff: 0.220D+01 0.431D+01-0.967D+01 0.155D+00 0.465D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.16D-06 MaxDP=4.25D-05 DE=-3.27D-10 OVMax= 3.12D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337760960257 Delta-E= -0.000000000893 Rises=F Damp=F + DIIS: error= 1.91D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337760960257 IErMin=12 ErrMin= 1.91D-07 + ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 5.44D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.860D-02-0.454D-02 0.103D-02 0.328D-01 0.745D-01 0.186D-01 + Coeff-Com: -0.104D+01-0.629D+00 0.621D+01-0.465D+01-0.108D+01 0.208D+01 + Coeff: -0.860D-02-0.454D-02 0.103D-02 0.328D-01 0.745D-01 0.186D-01 + Coeff: -0.104D+01-0.629D+00 0.621D+01-0.465D+01-0.108D+01 0.208D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=3.87D-05 DE=-8.93D-10 OVMax= 2.84D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337760960566 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 2.51D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337760960566 IErMin=13 ErrMin= 2.51D-08 + ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.368D-02-0.191D-02-0.272D-03 0.155D-01 0.217D-01 0.515D-01 + Coeff-Com: -0.160D+00-0.489D+00 0.631D+00 0.484D+00-0.613D+00-0.147D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.368D-02-0.191D-02-0.272D-03 0.155D-01 0.217D-01 0.515D-01 + Coeff: -0.160D+00-0.489D+00 0.631D+00 0.484D+00-0.613D+00-0.147D+00 + Coeff: 0.121D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.80D-07 MaxDP=5.11D-06 DE=-3.09D-10 OVMax= 3.74D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337760960571 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 8.74D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337760960571 IErMin=14 ErrMin= 8.74D-09 + ErrMax= 8.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 1.04D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-02 0.102D-02-0.152D-03-0.840D-02-0.101D-01-0.172D-01 + Coeff-Com: 0.175D+00 0.145D+00-0.909D+00 0.556D+00 0.198D+00-0.218D+00 + Coeff-Com: -0.124D+00 0.121D+01 + Coeff: 0.191D-02 0.102D-02-0.152D-03-0.840D-02-0.101D-01-0.172D-01 + Coeff: 0.175D+00 0.145D+00-0.909D+00 0.556D+00 0.198D+00-0.218D+00 + Coeff: -0.124D+00 0.121D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.50D-08 MaxDP=4.68D-07 DE=-5.03D-12 OVMax= 3.45D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337760960571 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.60D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -186.337760960571 IErMin=15 ErrMin= 2.60D-09 + ErrMax= 2.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-15 BMatP= 3.02D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D-03 0.193D-03 0.335D-04-0.163D-02-0.151D-02-0.544D-02 + Coeff-Com: 0.203D-01 0.390D-01-0.104D+00 0.141D-01 0.454D-01 0.804D-02 + Coeff-Com: -0.834D-01-0.202D-01 0.109D+01 + Coeff: 0.372D-03 0.193D-03 0.335D-04-0.163D-02-0.151D-02-0.544D-02 + Coeff: 0.203D-01 0.390D-01-0.104D+00 0.141D-01 0.454D-01 0.804D-02 + Coeff: -0.834D-01-0.202D-01 0.109D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.19D-09 MaxDP=5.56D-08 DE= 5.68D-14 OVMax= 4.13D-07 + + SCF Done: E(UB3LYP) = -186.337760961 A.U. after 20 cycles + NFock= 20 Conv=0.42D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6714 S= 0.8862 + = 0.00000000000 + KE= 1.859158947128D+02 PE=-5.621589107385D+02 EE= 1.281993154201D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6714, after 0.7652 + Leave Link 502 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 12.9 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-5.25013197D-01-5.47603082D-02 6.91454702D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001468156 0.002488684 0.003936171 + 2 8 0.000021199 0.000933764 0.005726699 + 3 1 -0.001285964 -0.002402123 -0.004316960 + 4 1 0.000280502 -0.000879424 -0.005195650 + 5 7 -0.000519872 -0.000032955 -0.000216301 + 6 1 0.000035979 -0.000107947 0.000066041 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005726699 RMS 0.002491678 + Leave Link 716 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009731467 RMS 0.002814955 + Search for a saddle point. + Step number 11 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + 11 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38661 + R2 0.00856 0.39468 + R3 0.04652 -0.00435 0.33562 + R4 -0.02237 0.00064 0.03563 0.01492 + R5 -0.00472 0.00021 0.00398 -0.00450 0.39497 + A1 0.09105 0.00784 0.00268 0.00235 0.00049 + A2 0.06981 0.00324 0.00253 0.00893 0.00103 + A3 0.00398 -0.00009 0.00328 0.00489 -0.00177 + A4 0.00171 -0.00007 -0.00229 -0.01156 0.00565 + D1 0.01274 -0.00172 -0.01171 0.00351 0.00010 + D2 0.00257 -0.00046 -0.00038 0.00071 -0.00039 + D3 0.00158 -0.00029 -0.00045 0.00040 0.00026 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02655 0.19408 + A3 -0.00015 0.00479 0.02365 + A4 -0.00120 0.00042 -0.00774 0.01912 + D1 -0.00561 -0.01052 0.00159 0.00204 0.03650 + D2 -0.00046 0.00396 0.00151 -0.00140 -0.00216 + D3 0.00034 0.00318 0.00284 0.00032 -0.00120 + D2 D3 + D2 0.00515 + D3 0.00151 0.00193 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- 0.00052 0.00151 0.00533 0.01588 0.03363 + Eigenvalues --- 0.17262 0.22779 0.33002 0.39441 0.39536 + Eigenvalues --- 0.473341000.00000 + Eigenvectors required to have negative eigenvalues: + D3 R4 A4 D2 A3 + 1 0.66133 -0.57471 -0.40931 -0.21867 -0.09151 + R3 R1 A2 A1 R5 + 1 0.06646 -0.05013 0.03858 0.01384 -0.00314 + Eigenvalue 1 is 5.20D-04 should be less than 0.000000 Eigenvector: + D3 R4 A4 D2 A3 + 1 0.66133 -0.57471 -0.40931 -0.21867 -0.09151 + R3 R1 A2 A1 R5 + 1 0.06646 -0.05013 0.03858 0.01384 -0.00314 + RFO step: Lambda0=7.879918385D-04 Lambda=-4.75238298D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.907 + Iteration 1 RMS(Cart)= 0.03795345 RMS(Int)= 0.00281026 + Iteration 2 RMS(Cart)= 0.00334832 RMS(Int)= 0.00001324 + Iteration 3 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 6.36D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55589 -0.00014 0.00000 -0.00176 -0.00176 2.55413 + R2 1.94547 0.00001 0.00000 -0.00000 -0.00000 1.94547 + R3 1.86086 0.00020 0.00000 0.00137 0.00137 1.86223 + R4 3.38545 -0.00048 0.00000 -0.01082 -0.01082 3.37463 + R5 1.96171 0.00004 0.00000 -0.00002 -0.00002 1.96169 + A1 1.77163 0.00005 0.00000 0.00101 0.00101 1.77264 + A2 1.85367 0.00006 0.00000 0.00223 0.00223 1.85591 + A3 2.69925 0.00020 0.00000 0.03855 0.03855 2.73780 + A4 2.28267 -0.00013 0.00000 0.02131 0.02131 2.30397 + D1 -2.78508 -0.00973 0.00000 0.00000 0.00000 -2.78508 + D2 1.91146 -0.00009 0.00000 0.05873 0.05873 1.97019 + D3 -0.32215 0.00016 0.00000 -0.19942 -0.19942 -0.52157 + Item Value Threshold Converged? + Maximum Force 0.000480 0.000450 NO + RMS Force 0.000187 0.000300 YES + Maximum Displacement 0.063590 0.001800 NO + RMS Displacement 0.040275 0.001200 NO + Predicted change in Energy= 5.094033D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.809033 -1.564031 -0.071930 + 2 8 0 -0.590183 -2.143218 -0.147644 + 3 1 0 -2.348809 -2.283737 0.428602 + 4 1 0 0.053884 -1.414101 -0.304735 + 5 7 0 1.405231 -0.307929 0.068424 + 6 1 0 1.755121 0.084169 0.963660 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.351586 0.000000 + 3 H 1.029499 1.855956 0.000000 + 4 H 1.883384 0.985450 2.658380 0.000000 + 5 N 3.453836 2.719678 4.257507 1.785778 0.000000 + 6 H 4.061059 3.420043 4.768176 2.597661 1.038081 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.23D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.413856 -0.497815 -0.091446 + 2 8 0 0.611131 0.582042 0.036332 + 3 1 0 2.190713 -0.253168 0.538244 + 4 1 0 -0.285424 0.297230 -0.257239 + 5 7 0 -2.017481 -0.104231 -0.090474 + 6 1 0 -2.568962 -0.486076 0.701784 + --------------------------------------------------------------------- + Rotational constants (GHZ): 48.0889289 4.8792858 4.5126332 + Leave Link 202 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.6471501137 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:01 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:02 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:02 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999946 -0.010367 0.000004 0.000068 Ang= -1.19 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6717 S= 0.8863 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.301608085192 + Leave Link 401 at Thu Jul 27 13:00:02 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.336111749441 + DIIS: error= 4.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.336111749441 IErMin= 1 ErrMin= 4.20D-03 + ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 2.99D-03 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.639 Goal= None Shift= 0.000 + Gap= 0.725 Goal= None Shift= 0.000 + GapD= 0.639 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.21D-04 MaxDP=7.40D-03 OVMax= 2.33D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337545682686 Delta-E= -0.001433933245 Rises=F Damp=F + DIIS: error= 1.41D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337545682686 IErMin= 2 ErrMin= 1.41D-03 + ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 2.99D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 + Coeff-Com: -0.958D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.945D-01 0.109D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.50D-04 MaxDP=1.84D-03 DE=-1.43D-03 OVMax= 1.12D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337674983022 Delta-E= -0.000129300336 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337674983022 IErMin= 3 ErrMin= 4.04D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 1.35D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 + Coeff-Com: -0.414D-01 0.262D+00 0.780D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.413D-01 0.261D+00 0.780D+00 + Gap= 0.071 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=6.57D-05 MaxDP=7.11D-04 DE=-1.29D-04 OVMax= 3.74D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337688943983 Delta-E= -0.000013960961 Rises=F Damp=F + DIIS: error= 5.67D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337688943983 IErMin= 3 ErrMin= 4.04D-04 + ErrMax= 5.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 4.14D-05 + IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 + EnCoef did 6 forward-backward iterations + Coeff-Com: 0.590D-02-0.215D+00 0.615D+00 0.594D+00 + Coeff-En: 0.000D+00 0.000D+00 0.168D-02 0.998D+00 + Coeff: 0.174D-02-0.634D-01 0.183D+00 0.879D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=6.70D-05 MaxDP=9.90D-04 DE=-1.40D-05 OVMax= 3.41D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337684833411 Delta-E= 0.000004110573 Rises=F Damp=F + DIIS: error= 8.72D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.337688943983 IErMin= 3 ErrMin= 4.04D-04 + ErrMax= 8.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 4.14D-05 + IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 + Coeff-Com: 0.979D-02-0.163D+00-0.883D-01 0.736D+00 0.505D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.561D+00 0.439D+00 + Coeff: 0.248D-02-0.411D-01-0.224D-01 0.605D+00 0.456D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=3.97D-05 MaxDP=7.40D-04 DE= 4.11D-06 OVMax= 2.25D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337704583467 Delta-E= -0.000019750056 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337704583467 IErMin= 6 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 4.14D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: 0.479D-02-0.656D-01-0.167D+00 0.243D+00 0.308D+00 0.676D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.479D-02-0.655D-01-0.167D+00 0.243D+00 0.308D+00 0.676D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=1.99D-04 DE=-1.98D-05 OVMax= 1.26D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -186.337705707131 Delta-E= -0.000001123664 Rises=F Damp=F + DIIS: error= 2.91D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337705707131 IErMin= 7 ErrMin= 2.91D-05 + ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-03 0.239D-02-0.638D-01-0.385D-01 0.496D-01 0.366D+00 + Coeff-Com: 0.684D+00 + Coeff: 0.309D-03 0.239D-02-0.638D-01-0.385D-01 0.496D-01 0.366D+00 + Coeff: 0.684D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=5.20D-06 MaxDP=5.53D-05 DE=-1.12D-06 OVMax= 3.34D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -186.337704498702 Delta-E= 0.000001208429 Rises=F Damp=F + DIIS: error= 2.91D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337704498702 IErMin= 1 ErrMin= 2.91D-05 + ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=5.20D-06 MaxDP=5.53D-05 DE= 1.21D-06 OVMax= 3.68D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337704598459 Delta-E= -0.000000099757 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337704598459 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.601D+00 0.399D+00 + Coeff: 0.601D+00 0.399D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=2.40D-05 DE=-9.98D-08 OVMax= 1.89D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337704659521 Delta-E= -0.000000061062 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337704659521 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D+00 0.187D+00 0.619D+00 + Coeff: 0.194D+00 0.187D+00 0.619D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=3.02D-05 DE=-6.11D-08 OVMax= 2.36D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337704728782 Delta-E= -0.000000069261 Rises=F Damp=F + DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337704728782 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 3.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D+00-0.159D+00 0.191D+00 0.126D+01 + Coeff: -0.289D+00-0.159D+00 0.191D+00 0.126D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=6.00D-06 MaxDP=7.66D-05 DE=-6.93D-08 OVMax= 5.89D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337704897901 Delta-E= -0.000000169118 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337704897901 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 3.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D+00-0.149D+00-0.118D+00 0.788D+00 0.716D+00 + Coeff: -0.238D+00-0.149D+00-0.118D+00 0.788D+00 0.716D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=4.56D-06 MaxDP=5.85D-05 DE=-1.69D-07 OVMax= 4.48D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337705025152 Delta-E= -0.000000127251 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337705025152 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D+00 0.304D+00-0.635D+00-0.224D+01 0.722D+00 0.232D+01 + Coeff: 0.526D+00 0.304D+00-0.635D+00-0.224D+01 0.722D+00 0.232D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=2.32D-04 DE=-1.27D-07 OVMax= 1.79D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337705520026 Delta-E= -0.000000494874 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337705520026 IErMin= 7 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 2.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+01 0.779D+00 0.179D+00-0.451D+01-0.288D+01 0.558D-01 + Coeff-Com: 0.616D+01 + Coeff: 0.121D+01 0.779D+00 0.179D+00-0.451D+01-0.288D+01 0.558D-01 + Coeff: 0.616D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.21D-04 MaxDP=1.57D-03 DE=-4.95D-07 OVMax= 1.19D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337708381456 Delta-E= -0.000002861430 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337708381456 IErMin= 8 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 2.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D+00-0.256D+00 0.627D+00 0.165D+01-0.107D+01-0.303D+01 + Coeff-Com: 0.179D+01 0.154D+01 + Coeff: -0.258D+00-0.256D+00 0.627D+00 0.165D+01-0.107D+01-0.303D+01 + Coeff: 0.179D+01 0.154D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=9.77D-05 MaxDP=1.28D-03 DE=-2.86D-06 OVMax= 9.64D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337710118867 Delta-E= -0.000001737411 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337710118867 IErMin= 9 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+01 0.970D+00-0.157D+01-0.450D+01-0.755D+00 0.204D+01 + Coeff-Com: 0.417D+01-0.359D+01 0.297D+01 + Coeff: 0.126D+01 0.970D+00-0.157D+01-0.450D+01-0.755D+00 0.204D+01 + Coeff: 0.417D+01-0.359D+01 0.297D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=7.79D-05 MaxDP=1.03D-03 DE=-1.74D-06 OVMax= 7.68D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337711138189 Delta-E= -0.000001019322 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337711138189 IErMin=10 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D+00 0.455D+00-0.570D+00-0.534D+00-0.492D+00-0.570D+00 + Coeff-Com: 0.158D+01-0.131D+01 0.521D+00 0.165D+01 + Coeff: 0.266D+00 0.455D+00-0.570D+00-0.534D+00-0.492D+00-0.570D+00 + Coeff: 0.158D+01-0.131D+01 0.521D+00 0.165D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.79D-04 MaxDP=2.42D-03 DE=-1.02D-06 OVMax= 1.76D-02 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337712196573 Delta-E= -0.000001058384 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337712196573 IErMin=10 ErrMin= 1.14D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.630D+00 0.582D+00-0.606D+00-0.209D+01-0.787D+00 0.593D+00 + Coeff-Com: 0.227D+01-0.139D+01-0.183D+00 0.169D+01 0.284D+00 + Coeff: 0.630D+00 0.582D+00-0.606D+00-0.209D+01-0.787D+00 0.593D+00 + Coeff: 0.227D+01-0.139D+01-0.183D+00 0.169D+01 0.284D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=3.52D-06 MaxDP=4.70D-05 DE=-1.06D-06 OVMax= 3.06D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337712212007 Delta-E= -0.000000015434 Rises=F Damp=F + DIIS: error= 8.59D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337712212007 IErMin=12 ErrMin= 8.59D-06 + ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-01-0.501D-01 0.124D+00 0.409D+00-0.953D-01-0.677D+00 + Coeff-Com: 0.183D+00 0.691D+00-0.834D+00 0.190D+00-0.999D+00 0.213D+01 + Coeff: -0.722D-01-0.501D-01 0.124D+00 0.409D+00-0.953D-01-0.677D+00 + Coeff: 0.183D+00 0.691D+00-0.834D+00 0.190D+00-0.999D+00 0.213D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.99D-05 MaxDP=2.69D-04 DE=-1.54D-08 OVMax= 1.96D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337712235201 Delta-E= -0.000000023194 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337712235201 IErMin=13 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-01-0.408D-01 0.146D-02 0.325D+00 0.977D-01-0.208D+00 + Coeff-Com: -0.177D+00 0.218D+00-0.925D-01-0.138D+00-0.183D+00 0.177D+00 + Coeff-Com: 0.109D+01 + Coeff: -0.738D-01-0.408D-01 0.146D-02 0.325D+00 0.977D-01-0.208D+00 + Coeff: -0.177D+00 0.218D+00-0.925D-01-0.138D+00-0.183D+00 0.177D+00 + Coeff: 0.109D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=5.37D-05 DE=-2.32D-08 OVMax= 3.90D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337712235844 Delta-E= -0.000000000643 Rises=F Damp=F + DIIS: error= 7.48D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337712235844 IErMin=14 ErrMin= 7.48D-07 + ErrMax= 7.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-01 0.102D-01-0.237D-01-0.495D-01 0.214D-01 0.713D-01 + Coeff-Com: -0.184D-01-0.791D-01 0.917D-01-0.216D-01 0.220D+00-0.335D+00 + Coeff-Com: -0.302D-01 0.113D+01 + Coeff: 0.108D-01 0.102D-01-0.237D-01-0.495D-01 0.214D-01 0.713D-01 + Coeff: -0.184D-01-0.791D-01 0.917D-01-0.216D-01 0.220D+00-0.335D+00 + Coeff: -0.302D-01 0.113D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=8.03D-07 MaxDP=1.12D-05 DE=-6.43D-10 OVMax= 7.88D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337712235906 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.56D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.337712235906 IErMin=15 ErrMin= 1.56D-07 + ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 1.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.405D-02 0.212D-02-0.709D-03-0.203D-01-0.116D-02 0.149D-01 + Coeff-Com: 0.623D-02-0.190D-01 0.133D-01 0.821D-02 0.340D-01-0.367D-01 + Coeff-Com: -0.555D-01 0.334D-01 0.102D+01 + Coeff: 0.405D-02 0.212D-02-0.709D-03-0.203D-01-0.116D-02 0.149D-01 + Coeff: 0.623D-02-0.190D-01 0.133D-01 0.821D-02 0.340D-01-0.367D-01 + Coeff: -0.555D-01 0.334D-01 0.102D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.94D-06 DE=-6.23D-11 OVMax= 2.17D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337712235911 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 4.38D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.337712235911 IErMin=16 ErrMin= 4.38D-08 + ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-13 BMatP= 4.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-02-0.892D-03 0.172D-02 0.760D-02-0.121D-02-0.907D-02 + Coeff-Com: 0.708D-03 0.678D-02-0.597D-02 0.150D-02-0.263D-01 0.325D-01 + Coeff-Com: 0.137D-01-0.101D+00-0.736D-01 0.116D+01 + Coeff: -0.153D-02-0.892D-03 0.172D-02 0.760D-02-0.121D-02-0.907D-02 + Coeff: 0.708D-03 0.678D-02-0.597D-02 0.150D-02-0.263D-01 0.325D-01 + Coeff: 0.137D-01-0.101D+00-0.736D-01 0.116D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=1.56D-06 DE=-4.77D-12 OVMax= 1.12D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337712235911 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.04D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -186.337712235911 IErMin=17 ErrMin= 2.04D-08 + ErrMax= 2.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-14 BMatP= 4.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.58D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.92D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.544D-04 0.739D-04-0.446D-03 0.105D-03 0.268D-03 0.754D-03 + Coeff-Com: -0.625D-03-0.608D-03-0.277D-02 0.244D-02 0.191D-02 0.464D-03 + Coeff-Com: -0.347D-01-0.138D+00 0.117D+01 + Coeff: -0.544D-04 0.739D-04-0.446D-03 0.105D-03 0.268D-03 0.754D-03 + Coeff: -0.625D-03-0.608D-03-0.277D-02 0.244D-02 0.191D-02 0.464D-03 + Coeff: -0.347D-01-0.138D+00 0.117D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=1.53D-07 DE=-3.41D-13 OVMax= 1.06D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337712235911 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.87D-09 at cycle 18 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -186.337712235911 IErMin=16 ErrMin= 2.87D-09 + ErrMax= 2.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-15 BMatP= 8.17D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.232D-04 0.213D-04 0.115D-03-0.748D-04-0.143D-03 0.140D-03 + Coeff-Com: -0.103D-03 0.101D-02-0.113D-02-0.232D-03 0.419D-02 0.232D-02 + Coeff-Com: -0.944D-01 0.172D+00 0.917D+00 + Coeff: -0.232D-04 0.213D-04 0.115D-03-0.748D-04-0.143D-03 0.140D-03 + Coeff: -0.103D-03 0.101D-02-0.113D-02-0.232D-03 0.419D-02 0.232D-02 + Coeff: -0.944D-01 0.172D+00 0.917D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=8.30D-09 MaxDP=1.14D-07 DE= 5.68D-14 OVMax= 8.18D-07 + + SCF Done: E(UB3LYP) = -186.337712236 A.U. after 25 cycles + NFock= 25 Conv=0.83D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6726 S= 0.8866 + = 0.00000000000 + KE= 1.859166713537D+02 PE=-5.620468294793D+02 EE= 1.281452957760D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6726, after 0.7652 + Leave Link 502 at Thu Jul 27 13:00:04 2023, MaxMem= 1879048192 cpu: 15.5 elap: 2.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:04 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:04 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:04 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 3.0 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-5.40778350D-01-1.10416699D-01 6.66264370D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001118315 0.002589548 0.004125256 + 2 8 0.000647548 0.000715123 0.005939330 + 3 1 -0.001285338 -0.002166524 -0.004514817 + 4 1 0.000029603 -0.001214736 -0.005503526 + 5 7 -0.000585769 0.000304999 -0.000107964 + 6 1 0.000075641 -0.000228410 0.000061721 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005939330 RMS 0.002583976 + Leave Link 716 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009853921 RMS 0.002851961 + Search for a saddle point. + Step number 12 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38638 + R2 0.00857 0.39468 + R3 0.04701 -0.00438 0.33434 + R4 -0.02316 0.00067 0.03696 0.01472 + R5 -0.00471 0.00021 0.00394 -0.00441 0.39497 + A1 0.09108 0.00784 0.00261 0.00245 0.00048 + A2 0.06991 0.00323 0.00237 0.00931 0.00102 + A3 0.00392 -0.00010 0.00301 0.00500 -0.00178 + A4 0.00123 -0.00005 -0.00178 -0.01149 0.00568 + D1 0.01280 -0.00172 -0.01188 0.00370 0.00009 + D2 0.00197 -0.00044 0.00039 0.00068 -0.00036 + D3 0.00313 -0.00033 -0.00193 0.00038 0.00022 + A1 A2 A3 A4 D1 + A1 0.27966 + A2 0.02654 0.19403 + A3 -0.00013 0.00490 0.02326 + A4 -0.00114 0.00071 -0.00793 0.01910 + D1 -0.00562 -0.01053 0.00152 0.00209 0.03648 + D2 -0.00037 0.00431 0.00136 -0.00143 -0.00210 + D3 0.00010 0.00219 0.00349 0.00049 -0.00126 + D2 D3 + D2 0.00510 + D3 0.00156 0.00205 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00029 0.00161 0.00531 0.01553 0.03364 + Eigenvalues --- 0.17260 0.22771 0.32913 0.39440 0.39535 + Eigenvalues --- 0.473331000.00000 + Eigenvectors required to have negative eigenvalues: + R4 D3 A4 D2 A3 + 1 0.64607 -0.57211 0.43871 0.19994 0.09464 + R3 R1 A2 A1 R5 + 1 -0.08193 0.06380 -0.05235 -0.01830 0.00357 + RFO step: Lambda0=3.261756329D-04 Lambda=-5.05437866D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.083 + Iteration 1 RMS(Cart)= 0.02375415 RMS(Int)= 0.00027149 + Iteration 2 RMS(Cart)= 0.00019431 RMS(Int)= 0.00000005 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.98D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55413 0.00031 0.00000 0.00409 0.00409 2.55821 + R2 1.94547 -0.00001 0.00000 -0.00017 -0.00017 1.94530 + R3 1.86223 -0.00027 0.00000 -0.00520 -0.00520 1.85703 + R4 3.37463 -0.00035 0.00000 0.04048 0.04048 3.41512 + R5 1.96169 -0.00001 0.00000 0.00022 0.00022 1.96191 + A1 1.77264 -0.00004 0.00000 -0.00118 -0.00118 1.77147 + A2 1.85591 -0.00020 0.00000 -0.00342 -0.00342 1.85249 + A3 2.73780 0.00013 0.00000 0.00610 0.00610 2.74390 + A4 2.30397 -0.00018 0.00000 0.02748 0.02748 2.33146 + D1 -2.78508 -0.00985 0.00000 0.00000 0.00000 -2.78508 + D2 1.97019 -0.00010 0.00000 0.01134 0.01134 1.98153 + D3 -0.52157 0.00034 0.00000 -0.03219 -0.03219 -0.55376 + Item Value Threshold Converged? + Maximum Force 0.000348 0.000450 YES + RMS Force 0.000214 0.000300 YES + Maximum Displacement 0.049835 0.001800 NO + RMS Displacement 0.023833 0.001200 NO + Predicted change in Energy= 2.616993D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.817344 -1.566403 -0.069427 + 2 8 0 -0.598337 -2.149043 -0.154209 + 3 1 0 -2.358041 -2.292264 0.420931 + 4 1 0 0.043546 -1.419487 -0.300596 + 5 7 0 1.414895 -0.305499 0.079415 + 6 1 0 1.781492 0.103849 0.960264 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.353749 0.000000 + 3 H 1.029407 1.856840 0.000000 + 4 H 1.880940 0.982697 2.655176 0.000000 + 5 N 3.472665 2.739769 4.277723 1.807201 0.000000 + 6 H 4.098979 3.461381 4.813312 2.632638 1.038198 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.24D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.419477 -0.501137 -0.090565 + 2 8 0 0.619613 0.583700 0.035859 + 3 1 0 2.199166 -0.255207 0.534961 + 4 1 0 -0.275422 0.298262 -0.252468 + 5 7 0 -2.030137 -0.101697 -0.088204 + 6 1 0 -2.606027 -0.492821 0.682010 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.9210453 4.8191599 4.4565789 + Leave Link 202 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.4495004272 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.000852 0.000289 0.000771 Ang= -0.14 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6730 S= 0.8867 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.300642531786 + Leave Link 401 at Thu Jul 27 13:00:05 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337484489422 + DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337484489422 IErMin= 1 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 3.57D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.646 Goal= None Shift= 0.000 + Gap= 0.732 Goal= None Shift= 0.000 + GapD= 0.646 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.08D-04 MaxDP=2.78D-03 OVMax= 1.31D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337658124132 Delta-E= -0.000173634710 Rises=F Damp=F + DIIS: error= 5.11D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337658124132 IErMin= 2 ErrMin= 5.11D-04 + ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 3.57D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 + Coeff-Com: 0.760D-01 0.924D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.756D-01 0.924D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=9.64D-05 MaxDP=1.28D-03 DE=-1.74D-04 OVMax= 6.57D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337655126014 Delta-E= 0.000002998117 Rises=F Damp=F + DIIS: error= 6.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337658124132 IErMin= 2 ErrMin= 5.11D-04 + ErrMax= 6.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 6.21D-05 + IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 + Coeff-Com: -0.722D-01 0.639D+00 0.433D+00 + Coeff-En: 0.000D+00 0.537D+00 0.463D+00 + Coeff: -0.209D-01 0.567D+00 0.454D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=7.66D-05 MaxDP=8.17D-04 DE= 3.00D-06 OVMax= 7.60D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337682251654 Delta-E= -0.000027125640 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337682251654 IErMin= 4 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.166D-01-0.590D-01 0.211D+00 0.864D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.165D-01-0.589D-01 0.211D+00 0.865D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=2.09D-05 MaxDP=2.67D-04 DE=-2.71D-05 OVMax= 1.57D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337685036753 Delta-E= -0.000002785099 Rises=F Damp=F + DIIS: error= 9.93D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337685036753 IErMin= 5 ErrMin= 9.93D-05 + ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 1.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-02-0.232D+00 0.445D-01 0.629D+00 0.552D+00 + Coeff: 0.688D-02-0.232D+00 0.445D-01 0.629D+00 0.552D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=1.53D-04 DE=-2.79D-06 OVMax= 7.97D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337685829850 Delta-E= -0.000000793096 Rises=F Damp=F + DIIS: error= 2.97D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337685829850 IErMin= 6 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.638D-02-0.104D+00-0.908D-02 0.152D+00 0.242D+00 0.713D+00 + Coeff: 0.638D-02-0.104D+00-0.908D-02 0.152D+00 0.242D+00 0.713D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=4.14D-05 DE=-7.93D-07 OVMax= 2.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337684627072 Delta-E= 0.000001202778 Rises=F Damp=F + DIIS: error= 5.59D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337684627072 IErMin= 1 ErrMin= 5.59D-06 + ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=4.14D-05 DE= 1.20D-06 OVMax= 6.41D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337684630183 Delta-E= -0.000000003111 Rises=F Damp=F + DIIS: error= 8.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337684630183 IErMin= 1 ErrMin= 5.59D-06 + ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D+00 0.459D+00 + Coeff: 0.541D+00 0.459D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=7.56D-07 MaxDP=1.72D-05 DE=-3.11D-09 OVMax= 3.44D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337684634789 Delta-E= -0.000000004607 Rises=F Damp=F + DIIS: error= 3.52D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337684634789 IErMin= 3 ErrMin= 3.52D-06 + ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D+00 0.239D+00 0.582D+00 + Coeff: 0.179D+00 0.239D+00 0.582D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=5.35D-06 DE=-4.61D-09 OVMax= 2.91D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337684636272 Delta-E= -0.000000001483 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337684636272 IErMin= 3 ErrMin= 3.52D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 2.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00-0.101D+00 0.359D+00 0.935D+00 + Coeff: -0.193D+00-0.101D+00 0.359D+00 0.935D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.37D-07 MaxDP=8.83D-06 DE=-1.48D-09 OVMax= 5.91D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337684638601 Delta-E= -0.000000002328 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337684638601 IErMin= 3 ErrMin= 3.52D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 9.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D+00-0.734D-01 0.142D+00 0.510D+00 0.541D+00 + Coeff: -0.119D+00-0.734D-01 0.142D+00 0.510D+00 0.541D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=4.10D-06 DE=-2.33D-09 OVMax= 2.92D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337684639667 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337684639667 IErMin= 3 ErrMin= 3.52D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 5.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-01 0.213D-01-0.118D+00-0.233D+00 0.265D+00 0.102D+01 + Coeff: 0.443D-01 0.213D-01-0.118D+00-0.233D+00 0.265D+00 0.102D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.06D-07 MaxDP=8.15D-06 DE=-1.07D-09 OVMax= 5.99D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337684641810 Delta-E= -0.000000002143 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337684641810 IErMin= 3 ErrMin= 3.52D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 4.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.544D-01 0.363D-01-0.287D-01-0.214D+00-0.478D+00-0.530D+00 + Coeff-Com: 0.216D+01 + Coeff: 0.544D-01 0.363D-01-0.287D-01-0.214D+00-0.478D+00-0.530D+00 + Coeff: 0.216D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.82D-05 DE=-2.14D-09 OVMax= 1.34D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337684646544 Delta-E= -0.000000004734 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337684646544 IErMin= 8 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 4.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D+00-0.126D+00 0.498D+00 0.115D+01-0.261D+00-0.379D+01 + Coeff-Com: -0.333D+01 0.708D+01 + Coeff: -0.233D+00-0.126D+00 0.498D+00 0.115D+01-0.261D+00-0.379D+01 + Coeff: -0.333D+01 0.708D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=9.39D-06 MaxDP=1.26D-04 DE=-4.73D-09 OVMax= 9.30D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337684676883 Delta-E= -0.000000030339 Rises=F Damp=F + DIIS: error= 3.04D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337684676883 IErMin= 9 ErrMin= 3.04D-06 + ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 4.42D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00-0.133D+00 0.150D+00 0.650D+00 0.212D+01 0.280D+00 + Coeff-Com: -0.744D+01 0.996D+00 0.457D+01 + Coeff: -0.193D+00-0.133D+00 0.150D+00 0.650D+00 0.212D+01 0.280D+00 + Coeff: -0.744D+01 0.996D+00 0.457D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=3.73D-05 MaxDP=4.99D-04 DE=-3.03D-08 OVMax= 3.69D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337684755780 Delta-E= -0.000000078897 Rises=F Damp=F + DIIS: error= 1.24D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337684755780 IErMin=10 ErrMin= 1.24D-06 + ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-01 0.273D-01-0.159D+00-0.367D+00 0.102D+01 0.197D+01 + Coeff-Com: -0.331D+00-0.380D+01 0.144D+01 0.117D+01 + Coeff: 0.383D-01 0.273D-01-0.159D+00-0.367D+00 0.102D+01 0.197D+01 + Coeff: -0.331D+00-0.380D+01 0.144D+01 0.117D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=2.29D-04 DE=-7.89D-08 OVMax= 1.70D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337684769816 Delta-E= -0.000000014037 Rises=F Damp=F + DIIS: error= 4.79D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337684769816 IErMin=11 ErrMin= 4.79D-07 + ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 1.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.561D-01-0.358D-01 0.165D+00 0.271D+00-0.862D+00-0.738D+00 + Coeff-Com: -0.900D+00 0.293D+01-0.538D+00-0.133D+01 0.209D+01 + Coeff: -0.561D-01-0.358D-01 0.165D+00 0.271D+00-0.862D+00-0.738D+00 + Coeff: -0.900D+00 0.293D+01-0.538D+00-0.133D+01 0.209D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.08D-06 MaxDP=8.12D-05 DE=-1.40D-08 OVMax= 6.01D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337684771433 Delta-E= -0.000000001617 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337684771433 IErMin=12 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 3.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.843D-02-0.235D-02-0.108D-01-0.168D-01-0.950D-01 0.456D+00 + Coeff-Com: -0.330D+00-0.107D+00 0.780D-01-0.939D-01 0.289D+00 0.824D+00 + Coeff: 0.843D-02-0.235D-02-0.108D-01-0.168D-01-0.950D-01 0.456D+00 + Coeff: -0.330D+00-0.107D+00 0.780D-01-0.939D-01 0.289D+00 0.824D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=3.08D-05 DE=-1.62D-09 OVMax= 2.30D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337684771582 Delta-E= -0.000000000149 Rises=F Damp=F + DIIS: error= 5.07D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337684771582 IErMin=13 ErrMin= 5.07D-08 + ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 8.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-03 0.359D-03 0.721D-03-0.246D-02 0.114D-02-0.469D-01 + Coeff-Com: 0.529D-01 0.161D-01-0.105D-01 0.136D-01-0.166D+00 0.671D-02 + Coeff-Com: 0.113D+01 + Coeff: -0.412D-03 0.359D-03 0.721D-03-0.246D-02 0.114D-02-0.469D-01 + Coeff: 0.529D-01 0.161D-01-0.105D-01 0.136D-01-0.166D+00 0.671D-02 + Coeff: 0.113D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=2.19D-06 DE=-1.49D-10 OVMax= 1.61D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337684771584 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337684771584 IErMin=14 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 5.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-03 0.673D-03-0.267D-03-0.437D-02-0.281D-02 0.366D-02 + Coeff-Com: 0.423D-01-0.362D-01-0.701D-02 0.335D-01-0.499D-01-0.127D+00 + Coeff-Com: 0.119D+00 0.103D+01 + Coeff: 0.465D-03 0.673D-03-0.267D-03-0.437D-02-0.281D-02 0.366D-02 + Coeff: 0.423D-01-0.362D-01-0.701D-02 0.335D-01-0.499D-01-0.127D+00 + Coeff: 0.119D+00 0.103D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.93D-09 MaxDP=8.20D-08 DE=-1.19D-12 OVMax= 6.36D-07 + + SCF Done: E(UB3LYP) = -186.337684772 A.U. after 20 cycles + NFock= 20 Conv=0.69D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6815 S= 0.8898 + = 0.00000000000 + KE= 1.859178822783D+02 PE=-5.616671298192D+02 EE= 1.279620623421D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6815, after 0.7654 + Leave Link 502 at Thu Jul 27 13:00:07 2023, MaxMem= 1879048192 cpu: 12.6 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:07 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:07 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:07 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-5.84987125D-01-1.17647304D-01 6.53031446D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001363644 0.002474977 0.004293351 + 2 8 0.000026720 0.000304438 0.006209741 + 3 1 -0.001355338 -0.002162306 -0.004678300 + 4 1 0.000474113 -0.000705692 -0.005791870 + 5 7 -0.000606932 0.000297272 -0.000084446 + 6 1 0.000097794 -0.000208689 0.000051524 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006209741 RMS 0.002669367 + Leave Link 716 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010158565 RMS 0.002939017 + Search for a saddle point. + Step number 13 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38680 + R2 0.00854 0.39468 + R3 0.04603 -0.00433 0.33628 + R4 -0.02127 0.00052 0.03045 0.01451 + R5 -0.00469 0.00021 0.00391 -0.00444 0.39497 + A1 0.09099 0.00784 0.00284 0.00215 0.00048 + A2 0.06967 0.00325 0.00299 0.00878 0.00102 + A3 0.00412 -0.00012 0.00208 0.00438 -0.00179 + A4 0.00244 -0.00015 -0.00614 -0.01222 0.00566 + D1 0.01271 -0.00172 -0.01173 0.00283 0.00009 + D2 0.00262 -0.00049 -0.00183 0.00075 -0.00037 + D3 0.00146 -0.00019 0.00439 0.00054 0.00026 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02659 0.19414 + A3 -0.00016 0.00488 0.02294 + A4 -0.00132 0.00042 -0.00853 0.01814 + D1 -0.00559 -0.01047 0.00138 0.00149 0.03649 + D2 -0.00048 0.00412 0.00115 -0.00159 -0.00239 + D3 0.00036 0.00256 0.00430 0.00128 -0.00037 + D2 D3 + D2 0.00516 + D3 0.00150 0.00194 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00049 0.00181 0.00531 0.01572 0.03367 + Eigenvalues --- 0.17268 0.22778 0.32969 0.39440 0.39535 + Eigenvalues --- 0.473331000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 R4 D2 A3 + 1 0.76380 -0.41201 -0.38772 -0.22530 -0.20950 + A2 R1 R3 A1 R2 + 1 0.02674 -0.02643 0.02101 0.00538 0.00086 + RFO step: Lambda0=2.362149865D-04 Lambda=-1.61126408D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.162 + Iteration 1 RMS(Cart)= 0.03043452 RMS(Int)= 0.00100187 + Iteration 2 RMS(Cart)= 0.00113222 RMS(Int)= 0.00000135 + Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.55D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55821 0.00010 0.00000 0.00169 0.00169 2.55990 + R2 1.94530 0.00001 0.00000 -0.00005 -0.00005 1.94525 + R3 1.85703 0.00039 0.00000 -0.00082 -0.00082 1.85621 + R4 3.41512 -0.00034 0.00000 0.02643 0.02643 3.44155 + R5 1.96191 -0.00000 0.00000 0.00000 0.00000 1.96191 + A1 1.77147 -0.00001 0.00000 -0.00025 -0.00025 1.77122 + A2 1.85249 -0.00013 0.00000 -0.00198 -0.00198 1.85051 + A3 2.74390 0.00019 0.00000 0.02274 0.02274 2.76664 + A4 2.33146 -0.00011 0.00000 0.03485 0.03485 2.36630 + D1 -2.78508 -0.01016 0.00000 0.00000 0.00000 -2.78508 + D2 1.98153 -0.00011 0.00000 0.02190 0.02190 2.00343 + D3 -0.55376 0.00033 0.00000 -0.07591 -0.07591 -0.62967 + Item Value Threshold Converged? + Maximum Force 0.000387 0.000450 YES + RMS Force 0.000204 0.000300 YES + Maximum Displacement 0.055456 0.001800 NO + RMS Displacement 0.031393 0.001200 NO + Predicted change in Energy= 3.369140D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.825681 -1.566669 -0.059582 + 2 8 0 -0.609555 -2.153866 -0.165837 + 3 1 0 -2.370462 -2.306253 0.405024 + 4 1 0 0.035063 -1.422595 -0.286486 + 5 7 0 1.426008 -0.309838 0.092683 + 6 1 0 1.810838 0.130374 0.950575 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.354642 0.000000 + 3 H 1.029383 1.857390 0.000000 + 4 H 1.880057 0.982266 2.654353 0.000000 + 5 N 3.489454 2.758766 4.300745 1.821188 0.000000 + 6 H 4.138193 3.510332 4.870118 2.663721 1.038200 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.60D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.423663 -0.505173 -0.088919 + 2 8 0 0.628985 0.584862 0.035030 + 3 1 0 2.213139 -0.253753 0.521936 + 4 1 0 -0.270091 0.297310 -0.236672 + 5 7 0 -2.041733 -0.096158 -0.084390 + 6 1 0 -2.648441 -0.513134 0.647659 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.9174328 4.7637078 4.4030863 + Leave Link 202 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.2773257595 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999997 -0.002209 0.000256 0.000895 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 = 0.5000 = 1.6820 S= 0.8900 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.300118881343 + Leave Link 401 at Thu Jul 27 13:00:08 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337119923535 + DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337119923535 IErMin= 1 ErrMin= 2.47D-03 + ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-04 BMatP= 9.73D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.652 Goal= None Shift= 0.000 + Gap= 0.734 Goal= None Shift= 0.000 + GapD= 0.652 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.16D-04 MaxDP=4.16D-03 OVMax= 1.61D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337595011143 Delta-E= -0.000475087608 Rises=F Damp=F + DIIS: error= 7.72D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337595011143 IErMin= 2 ErrMin= 7.72D-04 + ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-05 BMatP= 9.73D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03 + Coeff-Com: -0.710D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.705D-01 0.107D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.06D-04 MaxDP=1.54D-03 DE=-4.75D-04 OVMax= 7.03D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337626477749 Delta-E= -0.000031466605 Rises=F Damp=F + DIIS: error= 4.97D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337626477749 IErMin= 3 ErrMin= 4.97D-04 + ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 6.15D-05 + IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 + Coeff-Com: -0.668D-01 0.589D+00 0.478D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.207D-01 0.182D+00 0.838D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.41D-03 DE=-3.15D-05 OVMax= 1.14D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337619863804 Delta-E= 0.000006613944 Rises=F Damp=F + DIIS: error= 6.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.337626477749 IErMin= 3 ErrMin= 4.97D-04 + ErrMax= 6.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 6.15D-05 + IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 + Coeff-Com: -0.101D-02-0.170D+00 0.648D+00 0.523D+00 + Coeff-En: 0.000D+00 0.000D+00 0.562D+00 0.438D+00 + Coeff: -0.284D-03-0.479D-01 0.587D+00 0.462D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.33D-05 MaxDP=7.49D-04 DE= 6.61D-06 OVMax= 5.69D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337648839789 Delta-E= -0.000028975984 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337648839789 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 6.15D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.930D-02-0.207D+00 0.273D+00 0.300D+00 0.625D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.929D-02-0.207D+00 0.273D+00 0.300D+00 0.625D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.15D-04 DE=-2.90D-05 OVMax= 1.33D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337649969962 Delta-E= -0.000001130173 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337649969962 IErMin= 6 ErrMin= 5.88D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 2.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.611D-02-0.918D-01 0.244D-02 0.483D-01 0.373D+00 0.662D+00 + Coeff: 0.611D-02-0.918D-01 0.244D-02 0.483D-01 0.373D+00 0.662D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.05D-06 MaxDP=7.94D-05 DE=-1.13D-06 OVMax= 4.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337649150316 Delta-E= 0.000000819646 Rises=F Damp=F + DIIS: error= 9.91D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337649150316 IErMin= 1 ErrMin= 9.91D-06 + ErrMax= 9.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 3.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.05D-06 MaxDP=7.94D-05 DE= 8.20D-07 OVMax= 8.74D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337649150581 Delta-E= -0.000000000265 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337649150581 IErMin= 1 ErrMin= 9.91D-06 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 3.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D+00 0.404D+00 + Coeff: 0.596D+00 0.404D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=2.90D-05 DE=-2.65D-10 OVMax= 6.48D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337649165981 Delta-E= -0.000000015401 Rises=F Damp=F + DIIS: error= 4.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337649165981 IErMin= 3 ErrMin= 4.72D-06 + ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 3.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00 0.222D+00 0.577D+00 + Coeff: 0.201D+00 0.222D+00 0.577D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.40D-07 MaxDP=6.75D-06 DE=-1.54D-08 OVMax= 2.47D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337649167659 Delta-E= -0.000000001678 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337649167659 IErMin= 4 ErrMin= 1.89D-06 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-10 BMatP= 6.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D+00-0.967D-01 0.213D+00 0.111D+01 + Coeff: -0.227D+00-0.967D-01 0.213D+00 0.111D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.06D-07 MaxDP=6.68D-06 DE=-1.68D-09 OVMax= 4.78D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337649168614 Delta-E= -0.000000000955 Rises=F Damp=F + DIIS: error= 9.51D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337649168614 IErMin= 5 ErrMin= 9.51D-07 + ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 9.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D+00-0.648D-01 0.627D-01 0.600D+00 0.536D+00 + Coeff: -0.134D+00-0.648D-01 0.627D-01 0.600D+00 0.536D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=1.71D-06 DE=-9.55D-10 OVMax= 1.06D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337649168750 Delta-E= -0.000000000137 Rises=F Damp=F + DIIS: error= 8.91D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337649168750 IErMin= 6 ErrMin= 8.91D-07 + ErrMax= 8.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 2.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-01 0.146D-01-0.553D-01-0.167D+00 0.222D+00 0.952D+00 + Coeff: 0.332D-01 0.146D-01-0.553D-01-0.167D+00 0.222D+00 0.952D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=1.91D-06 DE=-1.37D-10 OVMax= 1.31D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337649168889 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 8.96D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337649168889 IErMin= 6 ErrMin= 8.91D-07 + ErrMax= 8.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 6.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D-01 0.141D-01-0.284D-01-0.148D+00-0.371D-01 0.276D+00 + Coeff-Com: 0.893D+00 + Coeff: 0.305D-01 0.141D-01-0.284D-01-0.148D+00-0.371D-01 0.276D+00 + Coeff: 0.893D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.29D-07 MaxDP=1.69D-06 DE=-1.38D-10 OVMax= 1.24D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337649169002 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 8.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337649169002 IErMin= 8 ErrMin= 8.90D-07 + ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-01-0.753D-02 0.190D-01 0.853D-01-0.223D-01-0.216D+00 + Coeff-Com: -0.357D+00 0.152D+01 + Coeff: -0.170D-01-0.753D-02 0.190D-01 0.853D-01-0.223D-01-0.216D+00 + Coeff: -0.357D+00 0.152D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=2.46D-06 DE=-1.13D-10 OVMax= 1.81D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337649169162 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 8.84D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337649169162 IErMin= 9 ErrMin= 8.84D-07 + ErrMax= 8.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 2.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-03-0.933D-03-0.706D-02-0.616D-02 0.113D+00 0.167D+00 + Coeff-Com: -0.416D+00-0.464D+01 0.579D+01 + Coeff: -0.194D-03-0.933D-03-0.706D-02-0.616D-02 0.113D+00 0.167D+00 + Coeff: -0.416D+00-0.464D+01 0.579D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=9.63D-07 MaxDP=1.30D-05 DE=-1.61D-10 OVMax= 9.55D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337649169986 Delta-E= -0.000000000824 Rises=F Damp=F + DIIS: error= 8.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337649169986 IErMin=10 ErrMin= 8.48D-07 + ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 2.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.629D-01 0.277D-01-0.792D-01-0.320D+00 0.955D-01 0.997D+00 + Coeff-Com: 0.125D+01-0.674D+01 0.113D+01 0.457D+01 + Coeff: 0.629D-01 0.277D-01-0.792D-01-0.320D+00 0.955D-01 0.997D+00 + Coeff: 0.125D+01-0.674D+01 0.113D+01 0.457D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=5.50D-05 DE=-8.24D-10 OVMax= 4.05D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337649173049 Delta-E= -0.000000003062 Rises=F Damp=F + DIIS: error= 6.87D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337649173049 IErMin=11 ErrMin= 6.87D-07 + ErrMax= 6.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 14.37 CofMax= 10.00 Det=-1.75D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.85 CofMax= 10.00 Det=-2.74D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 10.85 CofMax= 10.00 Det=-2.94D-14 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.823D-02-0.173D+00-0.103D+00 0.515D+00 0.806D+01-0.907D+01 + Coeff-Com: -0.202D+01 0.378D+01 + Coeff: 0.823D-02-0.173D+00-0.103D+00 0.515D+00 0.806D+01-0.907D+01 + Coeff: -0.202D+01 0.378D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=1.43D-04 DE=-3.06D-09 OVMax= 1.05D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337649177773 Delta-E= -0.000000004724 Rises=F Damp=F + DIIS: error= 2.39D-07 at cycle 12 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337649177773 IErMin= 9 ErrMin= 2.39D-07 + ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 1.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-01-0.111D-01-0.229D+00-0.187D+00 0.137D+01 0.498D+00 + Coeff-Com: -0.191D+01 0.322D-01 0.142D+01 + Coeff: 0.215D-01-0.111D-01-0.229D+00-0.187D+00 0.137D+01 0.498D+00 + Coeff: -0.191D+01 0.322D-01 0.142D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=6.37D-05 DE=-4.72D-09 OVMax= 4.69D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337649178382 Delta-E= -0.000000000609 Rises=F Damp=F + DIIS: error= 6.76D-08 at cycle 13 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337649178382 IErMin=10 ErrMin= 6.76D-08 + ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-13 BMatP= 3.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-02 0.231D-01-0.201D-01-0.139D+00-0.456D+00 0.124D+01 + Coeff-Com: -0.582D+00-0.360D+00 0.653D+00 0.634D+00 + Coeff: 0.785D-02 0.231D-01-0.201D-01-0.139D+00-0.456D+00 0.124D+01 + Coeff: -0.582D+00-0.360D+00 0.653D+00 0.634D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=6.66D-06 DE=-6.09D-10 OVMax= 4.90D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337649178392 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 14 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337649178392 IErMin=11 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 9.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03-0.286D-02 0.576D-01-0.308D-01-0.508D+00 0.417D+00 + Coeff-Com: 0.220D+00-0.167D+00-0.120D+00 0.331D+00 0.804D+00 + Coeff: -0.827D-03-0.286D-02 0.576D-01-0.308D-01-0.508D+00 0.417D+00 + Coeff: 0.220D+00-0.167D+00-0.120D+00 0.331D+00 0.804D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=2.83D-06 DE=-1.04D-11 OVMax= 2.08D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337649178394 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.55D-09 at cycle 15 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337649178394 IErMin=12 ErrMin= 6.55D-09 + ErrMax= 6.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 2.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D-03-0.819D-02 0.120D-01-0.122D-02 0.209D-01-0.777D-01 + Coeff-Com: 0.434D-01 0.284D-01-0.408D-01-0.150D-01 0.137D+00 0.902D+00 + Coeff: -0.711D-03-0.819D-02 0.120D-01-0.122D-02 0.209D-01-0.777D-01 + Coeff: 0.434D-01 0.284D-01-0.408D-01-0.150D-01 0.137D+00 0.902D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.91D-08 MaxDP=3.91D-07 DE=-1.36D-12 OVMax= 2.88D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337649178394 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.48D-09 at cycle 16 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337649178394 IErMin=13 ErrMin= 1.48D-09 + ErrMax= 1.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-16 BMatP= 1.78D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-04 0.677D-05-0.430D-03 0.106D-02 0.116D-01-0.660D-02 + Coeff-Com: -0.509D-02-0.260D-02 0.821D-02-0.180D-01-0.389D-01-0.165D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.132D-04 0.677D-05-0.430D-03 0.106D-02 0.116D-01-0.660D-02 + Coeff: -0.509D-02-0.260D-02 0.821D-02-0.180D-01-0.389D-01-0.165D-01 + Coeff: 0.107D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.62D-09 MaxDP=2.07D-08 DE=-1.14D-13 OVMax= 1.55D-07 + + SCF Done: E(UB3LYP) = -186.337649178 A.U. after 22 cycles + NFock= 22 Conv=0.16D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6883 S= 0.8922 + = 0.00000000000 + KE= 1.859174896398D+02 PE=-5.613372498889D+02 EE= 1.278047853112D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6883, after 0.7656 + Leave Link 502 at Thu Jul 27 13:00:10 2023, MaxMem= 1879048192 cpu: 13.8 elap: 1.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:10 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:10 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-6.29003275D-01-1.31869485D-01 6.31143348D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001194003 0.002483028 0.004507823 + 2 8 0.000720421 0.000559059 0.006280337 + 3 1 -0.001378949 -0.002033672 -0.004876300 + 4 1 0.000001187 -0.001112051 -0.005893546 + 5 7 -0.000653166 0.000313786 -0.000102679 + 6 1 0.000116504 -0.000210149 0.000084365 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006280337 RMS 0.002734272 + Leave Link 716 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010409008 RMS 0.003012864 + Search for a saddle point. + Step number 14 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38669 + R2 0.00855 0.39468 + R3 0.04619 -0.00434 0.33593 + R4 -0.02211 0.00058 0.03296 0.01486 + R5 -0.00470 0.00021 0.00391 -0.00454 0.39497 + A1 0.09101 0.00784 0.00282 0.00229 0.00048 + A2 0.06974 0.00325 0.00287 0.00888 0.00102 + A3 0.00367 -0.00009 0.00299 0.00431 -0.00186 + A4 0.00157 -0.00009 -0.00386 -0.01202 0.00554 + D1 0.01272 -0.00172 -0.01177 0.00306 0.00009 + D2 0.00189 -0.00044 0.00040 0.00088 -0.00044 + D3 0.00366 -0.00034 -0.00199 -0.00004 0.00049 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02658 0.19412 + A3 -0.00008 0.00499 0.02244 + A4 -0.00118 0.00056 -0.00892 0.01803 + D1 -0.00559 -0.01048 0.00141 0.00167 0.03648 + D2 -0.00036 0.00423 0.00109 -0.00152 -0.00216 + D3 0.00000 0.00220 0.00465 0.00107 -0.00097 + D2 D3 + D2 0.00513 + D3 0.00144 0.00251 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00054 0.00197 0.00529 0.01532 0.03369 + Eigenvalues --- 0.17270 0.22782 0.32976 0.39440 0.39535 + Eigenvalues --- 0.473311000.00000 + Eigenvectors required to have negative eigenvalues: + D3 R4 A4 A3 D2 + 1 0.64589 -0.51623 -0.47523 -0.21834 -0.18781 + R3 R1 A2 A1 R5 + 1 0.05731 -0.04817 0.04190 0.01296 -0.00256 + RFO step: Lambda0=1.966030564D-04 Lambda=-7.64587893D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.128 + Iteration 1 RMS(Cart)= 0.02658000 RMS(Int)= 0.00062786 + Iteration 2 RMS(Cart)= 0.00048221 RMS(Int)= 0.00000037 + Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.39D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55990 0.00033 0.00000 0.00329 0.00329 2.56319 + R2 1.94525 -0.00001 0.00000 -0.00014 -0.00014 1.94511 + R3 1.85621 -0.00038 0.00000 -0.00390 -0.00390 1.85232 + R4 3.44155 -0.00035 0.00000 0.03357 0.03357 3.47511 + R5 1.96191 0.00002 0.00000 0.00017 0.00017 1.96208 + A1 1.77122 -0.00005 0.00000 -0.00089 -0.00089 1.77033 + A2 1.85051 -0.00015 0.00000 -0.00293 -0.00293 1.84758 + A3 2.76664 0.00021 0.00000 0.01645 0.01645 2.78309 + A4 2.36630 -0.00011 0.00000 0.03238 0.03238 2.39868 + D1 -2.78508 -0.01041 0.00000 0.00000 0.00000 -2.78508 + D2 2.00343 -0.00010 0.00000 0.01145 0.01145 2.01488 + D3 -0.62967 0.00034 0.00000 -0.04166 -0.04166 -0.67134 + Item Value Threshold Converged? + Maximum Force 0.000376 0.000450 YES + RMS Force 0.000230 0.000300 YES + Maximum Displacement 0.053928 0.001800 NO + RMS Displacement 0.026931 0.001200 NO + Predicted change in Energy= 2.301830D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.833234 -1.567771 -0.053118 + 2 8 0 -0.618814 -2.159493 -0.174867 + 3 1 0 -2.381222 -2.316472 0.392568 + 4 1 0 0.026301 -1.428549 -0.276588 + 5 7 0 1.433805 -0.308364 0.105323 + 6 1 0 1.839376 0.151802 0.943060 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.356383 0.000000 + 3 H 1.029310 1.858146 0.000000 + 4 H 1.878082 0.980203 2.651856 0.000000 + 5 N 3.504961 2.778206 4.320814 1.838951 0.000000 + 6 H 4.175807 3.554510 4.920250 2.696719 1.038289 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.68D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.427254 -0.509621 -0.086957 + 2 8 0 0.638245 0.587063 0.033559 + 3 1 0 2.223813 -0.254804 0.513077 + 4 1 0 -0.262129 0.299051 -0.225623 + 5 7 0 -2.052900 -0.093385 -0.081152 + 6 1 0 -2.688119 -0.519710 0.620837 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.7204290 4.7118024 4.3526402 + Leave Link 202 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 61.1013163545 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000577 0.000246 0.000911 Ang= -0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6887 S= 0.8924 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.299300074375 + Leave Link 401 at Thu Jul 27 13:00:11 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337294988608 + DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337294988608 IErMin= 1 ErrMin= 2.07D-03 + ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-04 BMatP= 6.03D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.659 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + GapD= 0.659 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.55D-04 MaxDP=3.58D-03 OVMax= 1.34D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337589193355 Delta-E= -0.000294204748 Rises=F Damp=F + DIIS: error= 6.63D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337589193355 IErMin= 2 ErrMin= 6.63D-04 + ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 6.03D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 + Coeff-Com: -0.257D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.256D-01 0.103D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=9.48D-05 MaxDP=1.27D-03 DE=-2.94D-04 OVMax= 5.58D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337600159882 Delta-E= -0.000010966526 Rises=F Damp=F + DIIS: error= 5.43D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337600159882 IErMin= 3 ErrMin= 5.43D-04 + ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-05 BMatP= 5.61D-05 + IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 + Coeff-Com: -0.714D-01 0.642D+00 0.429D+00 + Coeff-En: 0.000D+00 0.264D+00 0.736D+00 + Coeff: -0.214D-01 0.378D+00 0.644D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=9.59D-05 MaxDP=1.08D-03 DE=-1.10D-05 OVMax= 8.98D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337609478148 Delta-E= -0.000009318266 Rises=F Damp=F + DIIS: error= 4.93D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337609478148 IErMin= 4 ErrMin= 4.93D-04 + ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 5.61D-05 + IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 + Coeff-Com: -0.101D-01-0.101D+00 0.496D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.396D+00 0.604D+00 + Coeff: -0.314D-02-0.312D-01 0.427D+00 0.607D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=6.79D-04 DE=-9.32D-06 OVMax= 3.02D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337624655646 Delta-E= -0.000015177498 Rises=F Damp=F + DIIS: error= 2.07D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337624655646 IErMin= 5 ErrMin= 2.07D-04 + ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 5.61D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 + Coeff-Com: 0.842D-02-0.229D+00 0.202D+00 0.477D+00 0.541D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.840D-02-0.228D+00 0.201D+00 0.476D+00 0.542D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=1.79D-04 DE=-1.52D-05 OVMax= 1.18D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337626326438 Delta-E= -0.000001670792 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337626326438 IErMin= 6 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 6.97D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-02-0.952D-01-0.549D-04 0.962D-01 0.232D+00 0.761D+00 + Coeff: 0.624D-02-0.952D-01-0.549D-04 0.962D-01 0.232D+00 0.761D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=6.38D-05 DE=-1.67D-06 OVMax= 3.92D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337625742261 Delta-E= 0.000000584177 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337625742261 IErMin= 1 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=6.38D-05 DE= 5.84D-07 OVMax= 6.25D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337625747024 Delta-E= -0.000000004763 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337625747024 IErMin= 1 ErrMin= 6.70D-06 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D+00 0.451D+00 + Coeff: 0.549D+00 0.451D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=8.72D-07 MaxDP=1.99D-05 DE=-4.76D-09 OVMax= 3.88D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337625753642 Delta-E= -0.000000006618 Rises=F Damp=F + DIIS: error= 3.89D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337625753642 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 2.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+00 0.252D+00 0.561D+00 + Coeff: 0.188D+00 0.252D+00 0.561D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.38D-07 MaxDP=5.10D-06 DE=-6.62D-09 OVMax= 3.11D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337625755688 Delta-E= -0.000000002046 Rises=F Damp=F + DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337625755688 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 3.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D+00-0.105D+00 0.295D+00 0.103D+01 + Coeff: -0.216D+00-0.105D+00 0.295D+00 0.103D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=7.90D-07 MaxDP=9.68D-06 DE=-2.05D-09 OVMax= 6.84D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337625758818 Delta-E= -0.000000003130 Rises=F Damp=F + DIIS: error= 3.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337625758818 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00-0.650D-01 0.853D-01 0.484D+00 0.609D+00 + Coeff: -0.113D+00-0.650D-01 0.853D-01 0.484D+00 0.609D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=4.85D-06 DE=-3.13D-09 OVMax= 3.51D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337625760225 Delta-E= -0.000000001407 Rises=F Damp=F + DIIS: error= 3.99D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337625760225 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-10 BMatP= 6.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01 0.182D-01-0.847D-01-0.197D+00 0.309D+00 0.914D+00 + Coeff: 0.400D-01 0.182D-01-0.847D-01-0.197D+00 0.309D+00 0.914D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=8.06D-06 DE=-1.41D-09 OVMax= 5.87D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337625762534 Delta-E= -0.000000002309 Rises=F Damp=F + DIIS: error= 3.95D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337625762534 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 5.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-01 0.265D-01-0.474D-01-0.225D+00-0.195D+00 0.866D-01 + Coeff-Com: 0.131D+01 + Coeff: 0.491D-01 0.265D-01-0.474D-01-0.225D+00-0.195D+00 0.866D-01 + Coeff: 0.131D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=8.89D-07 MaxDP=1.23D-05 DE=-2.31D-09 OVMax= 8.86D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337625765981 Delta-E= -0.000000003447 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337625765981 IErMin= 3 ErrMin= 3.89D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-10 BMatP= 5.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D+00-0.106D+00 0.335D+00 0.101D+01-0.202D+00-0.262D+01 + Coeff-Com: -0.323D+01 0.602D+01 + Coeff: -0.210D+00-0.106D+00 0.335D+00 0.101D+01-0.202D+00-0.262D+01 + Coeff: -0.323D+01 0.602D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=7.15D-05 DE=-3.45D-09 OVMax= 5.14D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337625785430 Delta-E= -0.000000019448 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337625785430 IErMin= 9 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 5.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-01-0.299D-01-0.109D+00-0.868D-01 0.192D+01 0.162D+01 + Coeff-Com: -0.399D+01-0.800D+01 0.969D+01 + Coeff: -0.236D-01-0.299D-01-0.109D+00-0.868D-01 0.192D+01 0.162D+01 + Coeff: -0.399D+01-0.800D+01 0.969D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.34D-05 MaxDP=6.02D-04 DE=-1.94D-08 OVMax= 4.33D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337625911309 Delta-E= -0.000000125879 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337625911309 IErMin=10 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 4.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D+00 0.719D-01-0.261D+00-0.801D+00 0.102D+01 0.286D+01 + Coeff-Com: 0.977D+00-0.798D+01 0.362D+01 0.137D+01 + Coeff: 0.127D+00 0.719D-01-0.261D+00-0.801D+00 0.102D+01 0.286D+01 + Coeff: 0.977D+00-0.798D+01 0.362D+01 0.137D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.19D-05 MaxDP=4.43D-04 DE=-1.26D-07 OVMax= 3.18D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337625960713 Delta-E= -0.000000049405 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337625960713 IErMin=11 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01 0.444D-03 0.163D-01-0.441D-01 0.167D+00 0.676D+00 + Coeff-Com: -0.108D+01-0.114D+01 0.162D+01-0.418D+00 0.121D+01 + Coeff: -0.158D-01 0.444D-03 0.163D-01-0.441D-01 0.167D+00 0.676D+00 + Coeff: -0.108D+01-0.114D+01 0.162D+01-0.418D+00 0.121D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.88D-06 MaxDP=6.78D-05 DE=-4.94D-08 OVMax= 4.86D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337625965096 Delta-E= -0.000000004382 Rises=F Damp=F + DIIS: error= 7.75D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337625965096 IErMin=12 ErrMin= 7.75D-07 + ErrMax= 7.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-01 0.833D-03-0.455D-01-0.450D-01-0.298D+00 0.100D+01 + Coeff-Com: -0.543D+00-0.477D+00 0.313D+00-0.358D+00-0.221D+00 0.165D+01 + Coeff: 0.246D-01 0.833D-03-0.455D-01-0.450D-01-0.298D+00 0.100D+01 + Coeff: -0.543D+00-0.477D+00 0.313D+00-0.358D+00-0.221D+00 0.165D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=2.96D-04 DE=-4.38D-09 OVMax= 2.12D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337625974063 Delta-E= -0.000000008968 Rises=F Damp=F + DIIS: error= 3.73D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337625974063 IErMin=13 ErrMin= 3.73D-07 + ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 5.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-02-0.141D-02-0.129D-01-0.126D-01 0.440D-01 0.215D+00 + Coeff-Com: -0.235D+00-0.466D+00 0.522D+00-0.396D-01-0.581D+00 0.625D+00 + Coeff-Com: 0.941D+00 + Coeff: 0.206D-02-0.141D-02-0.129D-01-0.126D-01 0.440D-01 0.215D+00 + Coeff: -0.235D+00-0.466D+00 0.522D+00-0.396D-01-0.581D+00 0.625D+00 + Coeff: 0.941D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=9.23D-07 MaxDP=1.28D-05 DE=-8.97D-09 OVMax= 9.18D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337625974098 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 7.99D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337625974098 IErMin=14 ErrMin= 7.99D-08 + ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 2.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.622D-02 0.337D-02-0.110D-01-0.358D-01 0.405D-01 0.156D+00 + Coeff-Com: 0.651D-01-0.403D+00 0.157D+00 0.137D+00-0.122D+00-0.906D-01 + Coeff-Com: 0.183D-01 0.108D+01 + Coeff: 0.622D-02 0.337D-02-0.110D-01-0.358D-01 0.405D-01 0.156D+00 + Coeff: 0.651D-01-0.403D+00 0.157D+00 0.137D+00-0.122D+00-0.906D-01 + Coeff: 0.183D-01 0.108D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=2.33D-06 DE=-3.43D-11 OVMax= 1.68D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337625974099 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.07D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.337625974099 IErMin=15 ErrMin= 2.07D-08 + ErrMax= 2.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 1.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.706D-03 0.491D-03-0.744D-03-0.358D-02-0.136D-01 0.143D-01 + Coeff-Com: 0.154D-01 0.162D-01-0.372D-01 0.201D-01 0.408D-01-0.686D-01 + Coeff-Com: -0.901D-01-0.275D-01 0.113D+01 + Coeff: 0.706D-03 0.491D-03-0.744D-03-0.358D-02-0.136D-01 0.143D-01 + Coeff: 0.154D-01 0.162D-01-0.372D-01 0.201D-01 0.408D-01-0.686D-01 + Coeff: -0.901D-01-0.275D-01 0.113D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=2.85D-07 DE=-1.22D-12 OVMax= 2.07D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337625974099 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.70D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.337625974099 IErMin=16 ErrMin= 3.70D-09 + ErrMax= 3.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 9.51D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.02D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.244D-04 0.177D-03 0.418D-03-0.135D-02-0.431D-02 0.311D-02 + Coeff-Com: 0.126D-01-0.103D-01-0.493D-02 0.387D-02 0.462D-02 0.800D-02 + Coeff-Com: -0.396D-01-0.110D-01 0.104D+01 + Coeff: 0.244D-04 0.177D-03 0.418D-03-0.135D-02-0.431D-02 0.311D-02 + Coeff: 0.126D-01-0.103D-01-0.493D-02 0.387D-02 0.462D-02 0.800D-02 + Coeff: -0.396D-01-0.110D-01 0.104D+01 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.48D-09 MaxDP=3.39D-08 DE=-2.84D-13 OVMax= 2.43D-07 + + SCF Done: E(UB3LYP) = -186.337625974 A.U. after 22 cycles + NFock= 22 Conv=0.25D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.6959 S= 0.8950 + = 0.00000000000 + KE= 1.859185875641D+02 PE=-5.610005112997D+02 EE= 1.276429814069D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.6959, after 0.7659 + Leave Link 502 at Thu Jul 27 13:00:13 2023, MaxMem= 1879048192 cpu: 13.2 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:13 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:13 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:13 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-6.72784456D-01-1.37173031D-01 6.13488248D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001376732 0.002332866 0.004675494 + 2 8 0.000256381 0.000100045 0.006491496 + 3 1 -0.001439377 -0.001948597 -0.005039102 + 4 1 0.000327217 -0.000601893 -0.006132974 + 5 7 -0.000654676 0.000305835 -0.000060711 + 6 1 0.000133723 -0.000188256 0.000065797 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006491496 RMS 0.002802189 + Leave Link 716 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010659697 RMS 0.003081937 + Search for a saddle point. + Step number 15 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 11 12 13 + 14 15 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38687 + R2 0.00853 0.39468 + R3 0.04570 -0.00432 0.33664 + R4 -0.02141 0.00051 0.02960 0.01505 + R5 -0.00469 0.00021 0.00385 -0.00456 0.39497 + A1 0.09097 0.00785 0.00293 0.00219 0.00048 + A2 0.06966 0.00325 0.00319 0.00875 0.00102 + A3 0.00396 -0.00013 0.00125 0.00388 -0.00188 + A4 0.00218 -0.00016 -0.00712 -0.01235 0.00552 + D1 0.01267 -0.00172 -0.01178 0.00257 0.00008 + D2 0.00220 -0.00047 -0.00101 0.00102 -0.00043 + D3 0.00262 -0.00023 0.00295 -0.00023 0.00048 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02659 0.19414 + A3 -0.00012 0.00499 0.02190 + A4 -0.00125 0.00049 -0.00966 0.01715 + D1 -0.00558 -0.01043 0.00114 0.00117 0.03647 + D2 -0.00040 0.00418 0.00097 -0.00159 -0.00236 + D3 0.00015 0.00236 0.00521 0.00156 -0.00027 + D2 D3 + D2 0.00520 + D3 0.00129 0.00264 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00079 0.00192 0.00529 0.01529 0.03370 + Eigenvalues --- 0.17272 0.22787 0.32989 0.39440 0.39534 + Eigenvalues --- 0.473301000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 R4 A3 D2 + 1 0.69926 -0.49065 -0.38523 -0.29895 -0.17398 + A2 R1 R3 A1 R2 + 1 0.03049 -0.02870 0.02148 0.00624 0.00088 + RFO step: Lambda0=1.054371228D-04 Lambda=-1.29582219D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.212 + Iteration 1 RMS(Cart)= 0.02839267 RMS(Int)= 0.00111660 + Iteration 2 RMS(Cart)= 0.00104106 RMS(Int)= 0.00000187 + Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.30D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.56319 0.00019 0.00000 0.00168 0.00168 2.56488 + R2 1.94511 0.00000 0.00000 -0.00004 -0.00004 1.94507 + R3 1.85232 0.00015 0.00000 -0.00089 -0.00089 1.85143 + R4 3.47511 -0.00033 0.00000 0.02190 0.02190 3.49701 + R5 1.96208 0.00002 0.00000 0.00000 0.00000 1.96208 + A1 1.77033 -0.00003 0.00000 -0.00032 -0.00032 1.77001 + A2 1.84758 -0.00012 0.00000 -0.00204 -0.00204 1.84554 + A3 2.78309 0.00024 0.00000 0.02657 0.02657 2.80966 + A4 2.39868 -0.00004 0.00000 0.03574 0.03574 2.43443 + D1 -2.78508 -0.01066 0.00000 0.00000 -0.00000 -2.78508 + D2 2.01488 -0.00010 0.00000 0.01150 0.01150 2.02639 + D3 -0.67134 0.00032 0.00000 -0.05268 -0.05268 -0.72402 + Item Value Threshold Converged? + Maximum Force 0.000326 0.000450 YES + RMS Force 0.000179 0.000300 YES + Maximum Displacement 0.053024 0.001800 NO + RMS Displacement 0.029256 0.001200 NO + Predicted change in Energy= 1.784283D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.839209 -1.567395 -0.042339 + 2 8 0 -0.628842 -2.164422 -0.186430 + 3 1 0 -2.392834 -2.327652 0.375919 + 4 1 0 0.020339 -1.434481 -0.261463 + 5 7 0 1.439322 -0.309147 0.118807 + 6 1 0 1.867435 0.174250 0.931884 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.357274 0.000000 + 3 H 1.029287 1.858642 0.000000 + 4 H 1.877125 0.979734 2.650926 0.000000 + 5 N 3.515383 2.795088 4.338881 1.850540 0.000000 + 6 H 4.209708 3.598807 4.971770 2.724676 1.038290 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.27D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.428223 -0.514799 -0.084252 + 2 8 0 0.647659 0.589516 0.031512 + 3 1 0 2.235944 -0.255323 0.498578 + 4 1 0 -0.257525 0.301546 -0.208474 + 5 7 0 -2.061393 -0.090005 -0.077146 + 6 1 0 -2.727506 -0.528721 0.587585 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.5252799 4.6720514 4.3115093 + Leave Link 202 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.9621193373 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.13D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.000747 0.000200 0.001009 Ang= -0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6963 S= 0.8951 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.298787744254 + Leave Link 401 at Thu Jul 27 13:00:14 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337108202101 + DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337108202101 IErMin= 1 ErrMin= 2.44D-03 + ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 9.37D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.665 Goal= None Shift= 0.000 + Gap= 0.740 Goal= None Shift= 0.000 + GapD= 0.665 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.08D-04 MaxDP=4.17D-03 OVMax= 1.58D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337558071742 Delta-E= -0.000449869640 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337558071742 IErMin= 2 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 9.37D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: -0.759D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.753D-01 0.108D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.119 Goal= None Shift= 0.000 + RMSDP=9.47D-05 MaxDP=1.41D-03 DE=-4.50D-04 OVMax= 6.99D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337590901742 Delta-E= -0.000032830001 Rises=F Damp=F + DIIS: error= 3.78D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337590901742 IErMin= 3 ErrMin= 3.78D-04 + ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 5.39D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 + Coeff-Com: -0.612D-01 0.542D+00 0.519D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.609D-01 0.540D+00 0.521D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=5.55D-05 MaxDP=6.56D-04 DE=-3.28D-05 OVMax= 5.11D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337602846600 Delta-E= -0.000011944858 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337602846600 IErMin= 4 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 4.64D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: -0.673D-03-0.145D+00 0.301D+00 0.845D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.671D-03-0.144D+00 0.300D+00 0.845D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.87D-05 MaxDP=3.79D-04 DE=-1.19D-05 OVMax= 2.35D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337607279074 Delta-E= -0.000004432474 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337607279074 IErMin= 5 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.933D-02-0.187D+00 0.110D+00 0.508D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.932D-02-0.187D+00 0.109D+00 0.507D+00 0.561D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=1.66D-04 DE=-4.43D-06 OVMax= 8.56D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337608086988 Delta-E= -0.000000807914 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337608086988 IErMin= 6 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 2.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.581D-02-0.810D-01-0.138D-01 0.758D-01 0.319D+00 0.694D+00 + Coeff: 0.581D-02-0.810D-01-0.138D-01 0.758D-01 0.319D+00 0.694D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=7.61D-05 DE=-8.08D-07 OVMax= 4.42D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337607688842 Delta-E= 0.000000398147 Rises=F Damp=F + DIIS: error= 8.10D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337607688842 IErMin= 1 ErrMin= 8.10D-06 + ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=7.61D-05 DE= 3.98D-07 OVMax= 8.42D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337607692603 Delta-E= -0.000000003761 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337607692603 IErMin= 1 ErrMin= 8.10D-06 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 2.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D+00 0.412D+00 + Coeff: 0.588D+00 0.412D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=2.35D-05 DE=-3.76D-09 OVMax= 5.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337607703014 Delta-E= -0.000000010411 Rises=F Damp=F + DIIS: error= 3.98D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337607703014 IErMin= 3 ErrMin= 3.98D-06 + ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 2.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D+00 0.223D+00 0.609D+00 + Coeff: 0.169D+00 0.223D+00 0.609D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=4.93D-07 MaxDP=6.00D-06 DE=-1.04D-08 OVMax= 2.92D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337607705234 Delta-E= -0.000000002220 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337607705234 IErMin= 4 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00-0.830D-01 0.269D+00 0.104D+01 + Coeff: -0.221D+00-0.830D-01 0.269D+00 0.104D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=7.71D-07 MaxDP=8.56D-06 DE=-2.22D-09 OVMax= 5.83D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337607707802 Delta-E= -0.000000002569 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337607707802 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D+00-0.521D-01 0.615D-01 0.483D+00 0.619D+00 + Coeff: -0.112D+00-0.521D-01 0.615D-01 0.483D+00 0.619D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=4.33D-06 DE=-2.57D-09 OVMax= 3.06D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337607708867 Delta-E= -0.000000001065 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337607708867 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 5.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-01 0.970D-02-0.634D-01-0.131D+00 0.295D+00 0.862D+00 + Coeff: 0.279D-01 0.970D-02-0.634D-01-0.131D+00 0.295D+00 0.862D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=4.58D-07 MaxDP=6.38D-06 DE=-1.06D-09 OVMax= 4.52D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337607710388 Delta-E= -0.000000001521 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337607710388 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 4.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.380D-01 0.155D-01-0.388D-01-0.179D+00-0.942D-01 0.193D+00 + Coeff-Com: 0.107D+01 + Coeff: 0.380D-01 0.155D-01-0.388D-01-0.179D+00-0.942D-01 0.193D+00 + Coeff: 0.107D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=5.87D-07 MaxDP=8.39D-06 DE=-1.52D-09 OVMax= 5.86D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337607712329 Delta-E= -0.000000001941 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337607712329 IErMin= 8 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 4.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00-0.482D-01 0.163D+00 0.564D+00-0.275D-01-0.142D+01 + Coeff-Com: -0.248D+01 0.437D+01 + Coeff: -0.120D+00-0.482D-01 0.163D+00 0.564D+00-0.275D-01-0.142D+01 + Coeff: -0.248D+01 0.437D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=3.41D-05 DE=-1.94D-09 OVMax= 2.37D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337607720087 Delta-E= -0.000000007758 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337607720087 IErMin= 9 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 3.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 14.56 CofMax= 10.00 Det=-2.36D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 14.67 CofMax= 10.00 Det=-4.29D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 14.61 CofMax= 10.00 Det=-4.40D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.44 CofMax= 10.00 Det=-5.62D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.43 CofMax= 10.00 Det=-5.74D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.107D-01-0.550D+00-0.627D+01 0.781D+01 + Coeff: 0.107D-01-0.550D+00-0.627D+01 0.781D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=2.41D-04 DE=-7.76D-09 OVMax= 1.68D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337607769965 Delta-E= -0.000000049878 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 10 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337607769965 IErMin= 5 ErrMin= 2.72D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 3.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.96 CofMax= 10.00 Det=-7.62D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.213D+00-0.755D+01 0.749D+01 0.127D+01 + Coeff: -0.213D+00-0.755D+01 0.749D+01 0.127D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=3.36D-04 DE=-4.99D-08 OVMax= 2.34D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337607824615 Delta-E= -0.000000054651 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337607824615 IErMin= 5 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+01-0.387D+01 0.716D-02 0.138D+01 0.107D+01 + Coeff: 0.242D+01-0.387D+01 0.716D-02 0.138D+01 0.107D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.80D-05 MaxDP=4.02D-04 DE=-5.47D-08 OVMax= 2.80D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337607867604 Delta-E= -0.000000042989 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337607867604 IErMin= 6 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D+01-0.146D+01-0.126D+01 0.589D+00 0.628D+00 0.643D+00 + Coeff: 0.186D+01-0.146D+01-0.126D+01 0.589D+00 0.628D+00 0.643D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=8.83D-06 MaxDP=1.27D-04 DE=-4.30D-08 OVMax= 8.81D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337607876096 Delta-E= -0.000000008493 Rises=F Damp=F + DIIS: error= 7.98D-07 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337607876096 IErMin= 7 ErrMin= 7.98D-07 + ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 1.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D+00 0.754D+00 0.307D+00-0.394D+00-0.200D+00 0.228D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.796D+00 0.754D+00 0.307D+00-0.394D+00-0.200D+00 0.228D+00 + Coeff: 0.110D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.34D-04 DE=-8.49D-09 OVMax= 9.35D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337607882444 Delta-E= -0.000000006348 Rises=F Damp=F + DIIS: error= 5.17D-07 at cycle 14 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337607882444 IErMin= 8 ErrMin= 5.17D-07 + ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 7.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.844D+00 0.584D+00 0.507D+00-0.429D+00-0.665D-02-0.457D+00 + Coeff-Com: 0.201D+00 0.144D+01 + Coeff: -0.844D+00 0.584D+00 0.507D+00-0.429D+00-0.665D-02-0.457D+00 + Coeff: 0.201D+00 0.144D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=2.35D-04 DE=-6.35D-09 OVMax= 1.63D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337607886958 Delta-E= -0.000000004514 Rises=F Damp=F + DIIS: error= 2.04D-07 at cycle 15 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337607886958 IErMin= 9 ErrMin= 2.04D-07 + ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D+00-0.299D+00 0.814D+00-0.372D-01-0.620D-01-0.268D+00 + Coeff-Com: -0.104D+00 0.424D+00 0.916D+00 + Coeff: -0.384D+00-0.299D+00 0.814D+00-0.372D-01-0.620D-01-0.268D+00 + Coeff: -0.104D+00 0.424D+00 0.916D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=4.44D-07 MaxDP=6.37D-06 DE=-4.51D-09 OVMax= 4.42D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337607886968 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.74D-08 at cycle 16 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337607886968 IErMin=10 ErrMin= 6.74D-08 + ErrMax= 6.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 5.46D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.269D+00-0.893D-01 0.808D-01 0.664D-01 0.434D-01 + Coeff-Com: -0.155D+00-0.716D-01 0.349D+00 0.764D+00 + Coeff: 0.281D+00-0.269D+00-0.893D-01 0.808D-01 0.664D-01 0.434D-01 + Coeff: -0.155D+00-0.716D-01 0.349D+00 0.764D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=3.30D-06 DE=-9.72D-12 OVMax= 2.29D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337607886969 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.37D-08 at cycle 17 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337607886969 IErMin=11 ErrMin= 2.37D-08 + ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D+00-0.983D-02-0.251D+00 0.313D-01 0.571D-01 0.838D-01 + Coeff-Com: -0.610D-01-0.109D+00-0.747D-01 0.253D+00 0.881D+00 + Coeff: 0.199D+00-0.983D-02-0.251D+00 0.313D-01 0.571D-01 0.838D-01 + Coeff: -0.610D-01-0.109D+00-0.747D-01 0.253D+00 0.881D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=2.54D-08 MaxDP=3.65D-07 DE=-1.19D-12 OVMax= 2.53D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337607886969 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.22D-08 at cycle 18 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337607886969 IErMin=12 ErrMin= 1.22D-08 + ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-14 BMatP= 1.27D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.902D-02 0.563D-02 0.595D-02-0.253D-02-0.109D-02-0.317D-02 + Coeff-Com: 0.469D-02 0.410D-02-0.590D-01 0.802D-02 0.169D-01 0.103D+01 + Coeff: -0.902D-02 0.563D-02 0.595D-02-0.253D-02-0.109D-02-0.317D-02 + Coeff: 0.469D-02 0.410D-02-0.590D-01 0.802D-02 0.169D-01 0.103D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=8.35D-09 MaxDP=1.13D-07 DE=-2.84D-13 OVMax= 7.86D-07 + + SCF Done: E(UB3LYP) = -186.337607887 A.U. after 24 cycles + NFock= 24 Conv=0.84D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.7019 S= 0.8971 + = 0.00000000000 + KE= 1.859185377714D+02 PE=-5.607359029081D+02 EE= 1.275176379125D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7019, after 0.7661 + Leave Link 502 at Thu Jul 27 13:00:16 2023, MaxMem= 1879048192 cpu: 15.2 elap: 2.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:16 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:16 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:16 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-7.14058847D-01-1.42243027D-01 5.91898759D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001289965 0.002254774 0.004866677 + 2 8 0.000704222 0.000122381 0.006569321 + 3 1 -0.001470063 -0.001782419 -0.005207303 + 4 1 -0.000025852 -0.000721686 -0.006259394 + 5 7 -0.000643950 0.000293021 -0.000045478 + 6 1 0.000145678 -0.000166071 0.000076177 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006569321 RMS 0.002855913 + Leave Link 716 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010861438 RMS 0.003141624 + Search for a saddle point. + Step number 16 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 11 12 13 + 14 15 16 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38673 + R2 0.00854 0.39468 + R3 0.04588 -0.00433 0.33616 + R4 -0.02220 0.00055 0.03150 0.01539 + R5 -0.00471 0.00021 0.00385 -0.00467 0.39497 + A1 0.09100 0.00785 0.00289 0.00230 0.00048 + A2 0.06974 0.00325 0.00304 0.00886 0.00104 + A3 0.00318 -0.00009 0.00266 0.00388 -0.00201 + A4 0.00106 -0.00011 -0.00485 -0.01217 0.00534 + D1 0.01267 -0.00172 -0.01184 0.00271 0.00008 + D2 0.00173 -0.00044 0.00026 0.00115 -0.00049 + D3 0.00447 -0.00034 -0.00187 -0.00073 0.00071 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02658 0.19412 + A3 0.00000 0.00513 0.02125 + A4 -0.00109 0.00067 -0.01023 0.01673 + D1 -0.00558 -0.01044 0.00118 0.00128 0.03645 + D2 -0.00034 0.00425 0.00098 -0.00150 -0.00224 + D3 -0.00012 0.00207 0.00531 0.00138 -0.00069 + D2 D3 + D2 0.00523 + D3 0.00115 0.00322 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00098 0.00208 0.00528 0.01473 0.03370 + Eigenvalues --- 0.17272 0.22788 0.32975 0.39440 0.39534 + Eigenvalues --- 0.473261000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 R4 A3 D2 + 1 0.57835 -0.55530 -0.48815 -0.31281 -0.12004 + R3 R1 A2 A1 R5 + 1 0.04927 -0.04654 0.04294 0.01241 -0.00221 + RFO step: Lambda0=4.974078809D-05 Lambda=-1.18554732D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.255 + Iteration 1 RMS(Cart)= 0.02608796 RMS(Int)= 0.00079097 + Iteration 2 RMS(Cart)= 0.00045849 RMS(Int)= 0.00000056 + Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.56488 0.00033 0.00000 0.00290 0.00290 2.56777 + R2 1.94507 -0.00001 0.00000 -0.00011 -0.00011 1.94496 + R3 1.85143 -0.00031 0.00000 -0.00304 -0.00304 1.84839 + R4 3.49701 -0.00030 0.00000 0.02789 0.02789 3.52490 + R5 1.96208 0.00004 0.00000 0.00012 0.00012 1.96221 + A1 1.77001 -0.00005 0.00000 -0.00079 -0.00079 1.76922 + A2 1.84554 -0.00012 0.00000 -0.00278 -0.00278 1.84276 + A3 2.80966 0.00024 0.00000 0.02179 0.02179 2.83145 + A4 2.43443 -0.00002 0.00000 0.03484 0.03484 2.46927 + D1 -2.78508 -0.01086 0.00000 0.00000 0.00000 -2.78508 + D2 2.02639 -0.00010 0.00000 0.00256 0.00256 2.02894 + D3 -0.72402 0.00029 0.00000 -0.02692 -0.02692 -0.75094 + Item Value Threshold Converged? + Maximum Force 0.000332 0.000450 YES + RMS Force 0.000206 0.000300 YES + Maximum Displacement 0.051578 0.001800 NO + RMS Displacement 0.026302 0.001200 NO + Predicted change in Energy= 8.504409D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.844655 -1.567612 -0.033834 + 2 8 0 -0.637600 -2.170041 -0.196482 + 3 1 0 -2.403225 -2.336080 0.362109 + 4 1 0 0.014046 -1.442563 -0.249982 + 5 7 0 1.442917 -0.306063 0.132166 + 6 1 0 1.894729 0.193513 0.922400 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.358807 0.000000 + 3 H 1.029230 1.859307 0.000000 + 4 H 1.875401 0.978126 2.648816 0.000000 + 5 N 3.525222 2.812646 4.355072 1.865299 0.000000 + 6 H 4.242516 3.640189 5.018484 2.754667 1.038355 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.76D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.428821 -0.520231 -0.081592 + 2 8 0 0.657162 0.592693 0.029302 + 3 1 0 2.245643 -0.258256 0.487165 + 4 1 0 -0.250813 0.306276 -0.194920 + 5 7 0 -2.069840 -0.088376 -0.073548 + 6 1 0 -2.764995 -0.529314 0.559314 + --------------------------------------------------------------------- + Rotational constants (GHZ): 47.1905782 4.6336444 4.2716053 + Leave Link 202 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.8166566893 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000056 0.000191 0.001032 Ang= 0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7023 S= 0.8972 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.298050598926 + Leave Link 401 at Thu Jul 27 13:00:17 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337223769067 + DIIS: error= 2.16D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337223769067 IErMin= 1 ErrMin= 2.16D-03 + ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-04 BMatP= 7.01D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.671 Goal= None Shift= 0.000 + Gap= 0.743 Goal= None Shift= 0.000 + GapD= 0.671 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.68D-04 MaxDP=3.74D-03 OVMax= 1.39D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337560504952 Delta-E= -0.000336735886 Rises=F Damp=F + DIIS: error= 7.06D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337560504952 IErMin= 2 ErrMin= 7.06D-04 + ErrMax= 7.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 7.01D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.06D-03 + Coeff-Com: -0.550D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.546D-01 0.105D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=8.68D-05 MaxDP=1.22D-03 DE=-3.37D-04 OVMax= 6.03D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337580197559 Delta-E= -0.000019692607 Rises=F Damp=F + DIIS: error= 4.34D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337580197559 IErMin= 3 ErrMin= 4.34D-04 + ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-05 BMatP= 4.97D-05 + IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 + Coeff-Com: -0.675D-01 0.612D+00 0.455D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-01 0.199D+00 0.823D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=9.38D-05 MaxDP=1.08D-03 DE=-1.97D-05 OVMax= 8.20D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337574439660 Delta-E= 0.000005757899 Rises=F Damp=F + DIIS: error= 6.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.337580197559 IErMin= 3 ErrMin= 4.34D-04 + ErrMax= 6.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 4.97D-05 + IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 + Coeff-Com: -0.692D-02-0.105D+00 0.623D+00 0.489D+00 + Coeff-En: 0.000D+00 0.000D+00 0.564D+00 0.436D+00 + Coeff: -0.194D-02-0.295D-01 0.581D+00 0.451D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.119 Goal= None Shift= 0.000 + RMSDP=4.71D-05 MaxDP=7.27D-04 DE= 5.76D-06 OVMax= 3.16D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337598205681 Delta-E= -0.000023766021 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337598205681 IErMin= 5 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 4.97D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: 0.919D-02-0.216D+00 0.292D+00 0.321D+00 0.595D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.918D-02-0.216D+00 0.291D+00 0.320D+00 0.595D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.06D-04 DE=-2.38D-05 OVMax= 1.22D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337599340753 Delta-E= -0.000001135072 Rises=F Damp=F + DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337599340753 IErMin= 6 ErrMin= 3.04D-05 + ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 3.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-02-0.853D-01 0.394D-02 0.415D-01 0.246D+00 0.788D+00 + Coeff: 0.588D-02-0.853D-01 0.394D-02 0.415D-01 0.246D+00 0.788D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.36D-06 MaxDP=7.33D-05 DE=-1.14D-06 OVMax= 4.31D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337598777681 Delta-E= 0.000000563072 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337598777681 IErMin= 1 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.36D-06 MaxDP=7.33D-05 DE= 5.63D-07 OVMax= 7.75D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337598784801 Delta-E= -0.000000007120 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337598784801 IErMin= 1 ErrMin= 6.16D-06 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 1.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.552D+00 0.448D+00 + Coeff: 0.552D+00 0.448D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=8.37D-07 MaxDP=1.81D-05 DE=-7.12D-09 OVMax= 3.75D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337598791503 Delta-E= -0.000000006702 Rises=F Damp=F + DIIS: error= 5.71D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337598791503 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 1.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D+00 0.250D+00 0.584D+00 + Coeff: 0.165D+00 0.250D+00 0.584D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=6.87D-06 DE=-6.70D-09 OVMax= 4.69D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337598794909 Delta-E= -0.000000003406 Rises=F Damp=F + DIIS: error= 5.80D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337598794909 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 4.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D+00-0.885D-01 0.305D+00 0.996D+00 + Coeff: -0.212D+00-0.885D-01 0.305D+00 0.996D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.43D-05 DE=-3.41D-09 OVMax= 9.58D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337598800675 Delta-E= -0.000000005767 Rises=F Damp=F + DIIS: error= 5.78D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337598800675 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.944D-01-0.516D-01 0.589D-01 0.404D+00 0.683D+00 + Coeff: -0.944D-01-0.516D-01 0.589D-01 0.404D+00 0.683D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.62D-07 MaxDP=8.15D-06 DE=-5.77D-09 OVMax= 5.57D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337598803825 Delta-E= -0.000000003150 Rises=F Damp=F + DIIS: error= 5.79D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337598803825 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-01 0.136D-01-0.857D-01-0.180D+00 0.329D+00 0.885D+00 + Coeff: 0.381D-01 0.136D-01-0.857D-01-0.180D+00 0.329D+00 0.885D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=8.10D-07 MaxDP=1.18D-05 DE=-3.15D-09 OVMax= 8.09D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337598808375 Delta-E= -0.000000004550 Rises=F Damp=F + DIIS: error= 5.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337598808375 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-01 0.281D-01-0.553D-01-0.276D+00-0.313D+00 0.123D+00 + Coeff-Com: 0.144D+01 + Coeff: 0.588D-01 0.281D-01-0.553D-01-0.276D+00-0.313D+00 0.123D+00 + Coeff: 0.144D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.50D-06 MaxDP=2.21D-05 DE=-4.55D-09 OVMax= 1.50D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337598816765 Delta-E= -0.000000008390 Rises=F Damp=F + DIIS: error= 5.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337598816765 IErMin= 3 ErrMin= 5.71D-06 + ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.369D+00-0.159D+00 0.602D+00 0.174D+01-0.220D+00-0.446D+01 + Coeff-Com: -0.448D+01 0.835D+01 + Coeff: -0.369D+00-0.159D+00 0.602D+00 0.174D+01-0.220D+00-0.446D+01 + Coeff: -0.448D+01 0.835D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.74D-04 DE=-8.39D-09 OVMax= 1.18D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337598880578 Delta-E= -0.000000063813 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337598880578 IErMin= 9 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.07 CofMax= 10.00 Det=-5.64D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.77 CofMax= 10.00 Det=-1.67D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.55 CofMax= 10.00 Det=-1.74D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.09 CofMax= 10.00 Det=-2.53D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.07 CofMax= 10.00 Det=-2.71D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.278D+00-0.320D+00-0.470D+01 0.630D+01 + Coeff: -0.278D+00-0.320D+00-0.470D+01 0.630D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=6.41D-05 MaxDP=9.46D-04 DE=-6.38D-08 OVMax= 6.42D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337599161900 Delta-E= -0.000000281322 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 10 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337599161900 IErMin= 5 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 1.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+01 0.121D+00-0.573D+01 0.480D+01 0.763D+00 + Coeff: 0.105D+01 0.121D+00-0.573D+01 0.480D+01 0.763D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.64D-05 MaxDP=5.38D-04 DE=-2.81D-07 OVMax= 3.64D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337599272484 Delta-E= -0.000000110584 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 11 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337599272484 IErMin= 6 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 7.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+01 0.254D-01-0.519D+01 0.428D+01 0.613D+00 0.168D+00 + Coeff: 0.110D+01 0.254D-01-0.519D+01 0.428D+01 0.613D+00 0.168D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.12D-05 DE=-1.11D-07 OVMax= 1.43D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337599276170 Delta-E= -0.000000003686 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337599276170 IErMin= 7 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 7.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D+00-0.484D+01 0.322D+01 0.210D+01-0.261D+01-0.649D+01 + Coeff-Com: 0.933D+01 + Coeff: 0.304D+00-0.484D+01 0.322D+01 0.210D+01-0.261D+01-0.649D+01 + Coeff: 0.933D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.13D-05 MaxDP=7.59D-04 DE=-3.69D-09 OVMax= 5.13D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337599370366 Delta-E= -0.000000094196 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 13 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337599370366 IErMin= 8 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 6.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D+00-0.341D+01 0.347D+01 0.642D+00-0.170D+01-0.417D+01 + Coeff-Com: 0.518D+01 0.119D+01 + Coeff: -0.199D+00-0.341D+01 0.347D+01 0.642D+00-0.170D+01-0.417D+01 + Coeff: 0.518D+01 0.119D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.60D-05 MaxDP=5.34D-04 DE=-9.42D-08 OVMax= 3.60D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337599394551 Delta-E= -0.000000024185 Rises=F Damp=F + DIIS: error= 8.36D-07 at cycle 14 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337599394551 IErMin= 9 ErrMin= 8.36D-07 + ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-11 BMatP= 2.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D+00-0.291D+00 0.229D+00 0.609D+00 0.368D-01-0.418D+00 + Coeff-Com: -0.196D+00 0.190D+00 0.116D+01 + Coeff: -0.320D+00-0.291D+00 0.229D+00 0.609D+00 0.368D-01-0.418D+00 + Coeff: -0.196D+00 0.190D+00 0.116D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.47D-06 MaxDP=8.14D-05 DE=-2.42D-08 OVMax= 5.48D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337599395237 Delta-E= -0.000000000686 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 15 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337599395237 IErMin=10 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 8.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.506D+00-0.621D-01-0.104D+01 0.556D+00 0.205D+00 0.262D+00 + Coeff-Com: -0.518D+00 0.182D+00 0.288D+00 0.623D+00 + Coeff: 0.506D+00-0.621D-01-0.104D+01 0.556D+00 0.205D+00 0.262D+00 + Coeff: -0.518D+00 0.182D+00 0.288D+00 0.623D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.08D-05 DE=-6.86D-10 OVMax= 1.40D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337599395270 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 5.67D-07 at cycle 16 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337599395270 IErMin=10 ErrMin= 4.57D-07 + ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 3.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D+00 0.232D+00-0.828D+00 0.190D+00 0.258D+00 0.592D+00 + Coeff-Com: -0.794D+00-0.673D-01-0.539D-01 0.584D+00 0.542D+00 + Coeff: 0.345D+00 0.232D+00-0.828D+00 0.190D+00 0.258D+00 0.592D+00 + Coeff: -0.794D+00-0.673D-01-0.539D-01 0.584D+00 0.542D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.32D-07 MaxDP=4.82D-06 DE=-3.31D-11 OVMax= 3.23D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337599395289 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 8.29D-08 at cycle 17 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337599395289 IErMin=12 ErrMin= 8.29D-08 + ErrMax= 8.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 3.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-01-0.570D-01 0.132D+00-0.340D-01-0.299D-01-0.357D-01 + Coeff-Com: 0.721D-01-0.619D-02-0.582D-01-0.304D-01-0.137D+00 0.122D+01 + Coeff: -0.357D-01-0.570D-01 0.132D+00-0.340D-01-0.299D-01-0.357D-01 + Coeff: 0.721D-01-0.619D-02-0.582D-01-0.304D-01-0.137D+00 0.122D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=2.96D-07 DE=-1.90D-11 OVMax= 2.47D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337599395289 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.67D-08 at cycle 18 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337599395289 IErMin=13 ErrMin= 2.67D-08 + ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-14 BMatP= 7.60D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01-0.952D-02 0.425D-01-0.156D-01-0.125D-01-0.264D-01 + Coeff-Com: 0.389D-01 0.256D-02-0.815D-03-0.247D-01 0.361D-02 0.934D-01 + Coeff-Com: 0.924D+00 + Coeff: -0.158D-01-0.952D-02 0.425D-01-0.156D-01-0.125D-01-0.264D-01 + Coeff: 0.389D-01 0.256D-02-0.815D-03-0.247D-01 0.361D-02 0.934D-01 + Coeff: 0.924D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.51D-07 DE=-3.41D-13 OVMax= 1.00D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337599395289 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.06D-09 at cycle 19 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337599395289 IErMin=14 ErrMin= 3.06D-09 + ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 7.99D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-04 0.327D-02-0.349D-02-0.198D-03 0.451D-03-0.282D-03 + Coeff-Com: -0.112D-04 0.443D-03 0.330D-02-0.170D-02 0.134D-01-0.782D-01 + Coeff-Com: 0.897D-01 0.973D+00 + Coeff: 0.168D-04 0.327D-02-0.349D-02-0.198D-03 0.451D-03-0.282D-03 + Coeff: -0.112D-04 0.443D-03 0.330D-02-0.170D-02 0.134D-01-0.782D-01 + Coeff: 0.897D-01 0.973D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.33D-09 MaxDP=1.59D-08 DE=-3.41D-13 OVMax= 1.04D-07 + + SCF Done: E(UB3LYP) = -186.337599395 A.U. after 25 cycles + NFock= 25 Conv=0.13D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7083 S= 0.8994 + = 0.00000000000 + KE= 1.859193982429D+02 PE=-5.604591980933D+02 EE= 1.273855437658D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7083, after 0.7663 + Leave Link 502 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 17.6 elap: 2.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-7.54520873D-01-1.42099158D-01 5.73135952D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001479343 0.002043011 0.005008683 + 2 8 0.000290747 -0.000330436 0.006708767 + 3 1 -0.001528594 -0.001647515 -0.005346748 + 4 1 0.000219627 -0.000192489 -0.006425475 + 5 7 -0.000612293 0.000262882 0.000005782 + 6 1 0.000151170 -0.000135453 0.000048991 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006708767 RMS 0.002907355 + Leave Link 716 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011059030 RMS 0.003195840 + Search for a saddle point. + Step number 17 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 11 12 13 + 14 15 16 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38688 + R2 0.00853 0.39468 + R3 0.04546 -0.00431 0.33645 + R4 -0.02160 0.00048 0.02848 0.01603 + R5 -0.00470 0.00021 0.00380 -0.00472 0.39497 + A1 0.09097 0.00785 0.00299 0.00221 0.00048 + A2 0.06968 0.00326 0.00335 0.00869 0.00104 + A3 0.00344 -0.00015 0.00033 0.00372 -0.00209 + A4 0.00159 -0.00020 -0.00853 -0.01215 0.00523 + D1 0.01262 -0.00172 -0.01188 0.00217 0.00007 + D2 0.00198 -0.00046 -0.00047 0.00135 -0.00047 + D3 0.00353 -0.00024 0.00201 -0.00122 0.00070 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02659 0.19414 + A3 -0.00003 0.00511 0.02023 + A4 -0.00116 0.00058 -0.01139 0.01547 + D1 -0.00557 -0.01039 0.00071 0.00056 0.03643 + D2 -0.00038 0.00419 0.00115 -0.00128 -0.00233 + D3 0.00002 0.00228 0.00547 0.00149 -0.00007 + D2 D3 + D2 0.00526 + D3 0.00098 0.00349 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00110 0.00199 0.00527 0.01421 0.03372 + Eigenvalues --- 0.17273 0.22790 0.32961 0.39439 0.39533 + Eigenvalues --- 0.473231000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D3 A3 R4 D2 + 1 0.59213 -0.58898 0.40338 0.36435 0.06983 + A2 R1 R3 A1 R2 + 1 -0.03217 0.02842 -0.01603 -0.00622 -0.00067 + RFO step: Lambda0=1.366890990D-05 Lambda=-1.37041846D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.475 + Iteration 1 RMS(Cart)= 0.02642546 RMS(Int)= 0.00110199 + Iteration 2 RMS(Cart)= 0.00058472 RMS(Int)= 0.00000118 + Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.59D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.56777 0.00018 0.00000 0.00125 0.00125 2.56902 + R2 1.94496 0.00000 0.00000 -0.00001 -0.00001 1.94495 + R3 1.84839 0.00014 0.00000 -0.00016 -0.00016 1.84823 + R4 3.52490 -0.00026 0.00000 0.01470 0.01470 3.53961 + R5 1.96221 0.00004 0.00000 -0.00005 -0.00005 1.96216 + A1 1.76922 -0.00003 0.00000 -0.00024 -0.00024 1.76897 + A2 1.84276 -0.00007 0.00000 -0.00178 -0.00178 1.84098 + A3 2.83145 0.00024 0.00000 0.03029 0.03029 2.86175 + A4 2.46927 0.00004 0.00000 0.03682 0.03682 2.50609 + D1 -2.78508 -0.01106 0.00000 0.00000 0.00000 -2.78508 + D2 2.02894 -0.00010 0.00000 -0.00499 -0.00499 2.02395 + D3 -0.75094 0.00025 0.00000 -0.02280 -0.02280 -0.77375 + Item Value Threshold Converged? + Maximum Force 0.000264 0.000450 YES + RMS Force 0.000153 0.000300 YES + Maximum Displacement 0.045938 0.001800 NO + RMS Displacement 0.026600 0.001200 NO + Predicted change in Energy= 4.203857D-09 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:20 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847427 -1.566290 -0.021645 + 2 8 0 -0.646198 -2.174793 -0.208539 + 3 1 0 -2.413294 -2.343507 0.345816 + 4 1 0 0.011513 -1.451424 -0.235248 + 5 7 0 1.442579 -0.304532 0.145696 + 6 1 0 1.919038 0.211700 0.910298 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.359469 0.000000 + 3 H 1.029223 1.859678 0.000000 + 4 H 1.874693 0.978039 2.648232 0.000000 + 5 N 3.527630 2.826013 4.366374 1.873080 0.000000 + 6 H 4.268024 3.677986 5.061307 2.777933 1.038328 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.24D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.425864 -0.526283 -0.078411 + 2 8 0 0.666288 0.596280 0.026715 + 3 1 0 2.254934 -0.262174 0.471306 + 4 1 0 -0.247502 0.313154 -0.176724 + 5 7 0 -2.074261 -0.086713 -0.069534 + 6 1 0 -2.798958 -0.530249 0.527304 + --------------------------------------------------------------------- + Rotational constants (GHZ): 46.8116156 4.6128685 4.2458147 + Leave Link 202 at Thu Jul 27 13:00:21 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.7218980021 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:21 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:21 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:21 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000052 0.000142 0.001116 Ang= -0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7086 S= 0.8995 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.297628298508 + Leave Link 401 at Thu Jul 27 13:00:21 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337110562144 + DIIS: error= 2.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337110562144 IErMin= 1 ErrMin= 2.35D-03 + ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-04 BMatP= 9.43D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.676 Goal= None Shift= 0.000 + Gap= 0.745 Goal= None Shift= 0.000 + GapD= 0.676 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.03D-04 MaxDP=3.98D-03 OVMax= 1.50D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337553487975 Delta-E= -0.000442925831 Rises=F Damp=F + DIIS: error= 7.74D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337553487975 IErMin= 2 ErrMin= 7.74D-04 + ErrMax= 7.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 9.43D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.74D-03 + Coeff-Com: -0.833D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.827D-01 0.108D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=8.55D-05 MaxDP=1.22D-03 DE=-4.43D-04 OVMax= 6.81D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337587812610 Delta-E= -0.000034324635 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337587812610 IErMin= 3 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 4.68D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: -0.513D-01 0.446D+00 0.606D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.512D-01 0.445D+00 0.607D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=4.58D-05 MaxDP=5.31D-04 DE=-3.43D-05 OVMax= 3.87D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337594859670 Delta-E= -0.000007047060 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337594859670 IErMin= 4 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 2.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: 0.130D-02-0.153D+00 0.404D+00 0.748D+00 + Coeff-En: 0.000D+00 0.000D+00 0.704D-02 0.993D+00 + Coeff: 0.130D-02-0.153D+00 0.403D+00 0.748D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=3.31D-04 DE=-7.05D-06 OVMax= 2.09D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337599055058 Delta-E= -0.000004195388 Rises=F Damp=F + DIIS: error= 9.54D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337599055058 IErMin= 5 ErrMin= 9.54D-05 + ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-02-0.181D+00 0.144D+00 0.432D+00 0.595D+00 + Coeff: 0.951D-02-0.181D+00 0.144D+00 0.432D+00 0.595D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.52D-04 DE=-4.20D-06 OVMax= 8.37D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337599729169 Delta-E= -0.000000674111 Rises=F Damp=F + DIIS: error= 4.39D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337599729169 IErMin= 6 ErrMin= 4.39D-05 + ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 2.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-02-0.755D-01-0.206D-01 0.600D-01 0.347D+00 0.683D+00 + Coeff: 0.549D-02-0.755D-01-0.206D-01 0.600D-01 0.347D+00 0.683D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=7.55D-05 DE=-6.74D-07 OVMax= 4.25D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337598990339 Delta-E= 0.000000738830 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337598990339 IErMin= 1 ErrMin= 7.00D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=7.55D-05 DE= 7.39D-07 OVMax= 7.77D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337598996941 Delta-E= -0.000000006602 Rises=F Damp=F + DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337598996941 IErMin= 1 ErrMin= 7.00D-06 + ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.591D+00 0.409D+00 + Coeff: 0.591D+00 0.409D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=1.88D-05 DE=-6.60D-09 OVMax= 4.41D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337599005028 Delta-E= -0.000000008088 Rises=F Damp=F + DIIS: error= 5.62D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337599005028 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D-01 0.206D+00 0.696D+00 + Coeff: 0.980D-01 0.206D+00 0.696D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=6.66D-07 MaxDP=8.42D-06 DE=-8.09D-09 OVMax= 5.55D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337599009012 Delta-E= -0.000000003984 Rises=F Damp=F + DIIS: error= 5.74D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337599009012 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 4.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D+00-0.494D-01 0.350D+00 0.909D+00 + Coeff: -0.209D+00-0.494D-01 0.350D+00 0.909D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=9.51D-07 MaxDP=1.34D-05 DE=-3.98D-09 OVMax= 8.73D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337599014231 Delta-E= -0.000000005218 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337599014231 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.908D-01-0.356D-01 0.554D-01 0.382D+00 0.689D+00 + Coeff: -0.908D-01-0.356D-01 0.554D-01 0.382D+00 0.689D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.68D-07 MaxDP=8.48D-06 DE=-5.22D-09 OVMax= 5.61D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337599017363 Delta-E= -0.000000003132 Rises=F Damp=F + DIIS: error= 5.74D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337599017363 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-01 0.364D-02-0.800D-01-0.108D+00 0.296D+00 0.862D+00 + Coeff: 0.267D-01 0.364D-02-0.800D-01-0.108D+00 0.296D+00 0.862D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=7.44D-07 MaxDP=1.12D-05 DE=-3.13D-09 OVMax= 7.44D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337599021481 Delta-E= -0.000000004119 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337599021481 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D-01 0.136D-01-0.490D-01-0.206D+00-0.243D+00 0.135D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.445D-01 0.136D-01-0.490D-01-0.206D+00-0.243D+00 0.135D+00 + Coeff: 0.130D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=1.93D-05 DE=-4.12D-09 OVMax= 1.27D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337599028471 Delta-E= -0.000000006990 Rises=F Damp=F + DIIS: error= 5.67D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337599028471 IErMin= 3 ErrMin= 5.62D-06 + ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D+00-0.631D-01 0.442D+00 0.104D+01 0.440D-01-0.316D+01 + Coeff-Com: -0.382D+01 0.675D+01 + Coeff: -0.243D+00-0.631D-01 0.442D+00 0.104D+01 0.440D-01-0.316D+01 + Coeff: -0.382D+01 0.675D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=7.87D-06 MaxDP=1.20D-04 DE=-6.99D-09 OVMax= 7.89D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337599071022 Delta-E= -0.000000042551 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337599071022 IErMin= 9 ErrMin= 5.47D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 10.86 CofMax= 10.00 Det=-7.71D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.08 CofMax= 10.00 Det=-1.67D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.04 CofMax= 10.00 Det=-1.79D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.793D-01 0.164D+01 0.126D+01-0.492D+01-0.668D+01 0.961D+01 + Coeff: 0.793D-01 0.164D+01 0.126D+01-0.492D+01-0.668D+01 0.961D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.75D-05 MaxDP=1.03D-03 DE=-4.26D-08 OVMax= 6.77D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337599375947 Delta-E= -0.000000304924 Rises=F Damp=F + DIIS: error= 3.77D-06 at cycle 10 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337599375947 IErMin= 7 ErrMin= 3.77D-06 + ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 1.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00 0.140D+01 0.218D+01-0.385D+01-0.708D+01 0.764D+01 + Coeff-Com: 0.898D+00 + Coeff: -0.190D+00 0.140D+01 0.218D+01-0.385D+01-0.708D+01 0.764D+01 + Coeff: 0.898D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=5.03D-05 MaxDP=7.69D-04 DE=-3.05D-07 OVMax= 5.05D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337599533720 Delta-E= -0.000000157773 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 11 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337599533720 IErMin= 8 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 10.18 CofMax= 10.00 Det=-1.74D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.204D+01 0.213D+01-0.509D+01-0.948D+01 0.998D+01 0.233D+01 + Coeff-Com: -0.905D+00 + Coeff: 0.204D+01 0.213D+01-0.509D+01-0.948D+01 0.998D+01 0.233D+01 + Coeff: -0.905D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=1.78D-04 DE=-1.58D-07 OVMax= 1.17D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337599561085 Delta-E= -0.000000027365 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 12 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337599561085 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D+00 0.311D+01-0.274D+01-0.587D+01 0.437D+01 0.104D+00 + Coeff-Com: 0.328D+01-0.180D+01 + Coeff: 0.543D+00 0.311D+01-0.274D+01-0.587D+01 0.437D+01 0.104D+00 + Coeff: 0.328D+01-0.180D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.52D-05 MaxDP=9.97D-04 DE=-2.74D-08 OVMax= 6.53D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337599659460 Delta-E= -0.000000098376 Rises=F Damp=F + DIIS: error= 5.80D-06 at cycle 13 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337599659460 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+00 0.211D+01-0.157D+01-0.458D+01 0.332D+01 0.291D+00 + Coeff-Com: 0.325D+01-0.269D+01 0.696D+00 + Coeff: 0.166D+00 0.211D+01-0.157D+01-0.458D+01 0.332D+01 0.291D+00 + Coeff: 0.325D+01-0.269D+01 0.696D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=3.55D-04 DE=-9.84D-08 OVMax= 2.32D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337599671246 Delta-E= -0.000000011786 Rises=F Damp=F + DIIS: error= 5.28D-06 at cycle 14 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337599671246 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D+00 0.146D+01-0.171D+01-0.563D+01 0.464D+01 0.117D+01 + Coeff-Com: 0.123D+01-0.237D+01 0.461D+00 0.819D+00 + Coeff: 0.951D+00 0.146D+01-0.171D+01-0.563D+01 0.464D+01 0.117D+01 + Coeff: 0.123D+01-0.237D+01 0.461D+00 0.819D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=3.13D-05 DE=-1.18D-08 OVMax= 2.03D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337599672647 Delta-E= -0.000000001401 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 15 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337599672647 IErMin=11 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 7.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D+00 0.143D+00-0.539D+00-0.174D+01 0.174D+01 0.756D+00 + Coeff-Com: -0.483D+00-0.552D+00-0.147D-02-0.501D-01 0.136D+01 + Coeff: 0.362D+00 0.143D+00-0.539D+00-0.174D+01 0.174D+01 0.756D+00 + Coeff: -0.483D+00-0.552D+00-0.147D-02-0.501D-01 0.136D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.61D-06 MaxDP=7.07D-05 DE=-1.40D-09 OVMax= 4.61D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337599673499 Delta-E= -0.000000000852 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 16 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337599673499 IErMin=12 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 6.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.385D-01 0.547D-01-0.290D-01 0.134D+00-0.133D+00 0.540D-01 + Coeff-Com: -0.262D+00 0.205D+00-0.359D-01-0.452D-01 0.707D-01 0.103D+01 + Coeff: -0.385D-01 0.547D-01-0.290D-01 0.134D+00-0.133D+00 0.540D-01 + Coeff: -0.262D+00 0.205D+00-0.359D-01-0.452D-01 0.707D-01 0.103D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.73D-06 MaxDP=4.18D-05 DE=-8.52D-10 OVMax= 2.74D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337599673593 Delta-E= -0.000000000093 Rises=F Damp=F + DIIS: error= 1.36D-08 at cycle 17 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337599673593 IErMin=13 ErrMin= 1.36D-08 + ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-14 BMatP= 2.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-01-0.201D-02 0.230D-01 0.956D-01-0.878D-01-0.262D-01 + Coeff-Com: -0.573D-03 0.319D-01-0.221D-02 0.102D-01-0.617D-01 0.680D-01 + Coeff-Com: 0.978D+00 + Coeff: -0.263D-01-0.201D-02 0.230D-01 0.956D-01-0.878D-01-0.262D-01 + Coeff: -0.573D-03 0.319D-01-0.221D-02 0.102D-01-0.617D-01 0.680D-01 + Coeff: 0.978D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=2.22D-06 DE=-9.33D-11 OVMax= 1.45D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337599673593 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.52D-08 at cycle 18 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337599673593 IErMin=13 ErrMin= 1.36D-08 + ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 4.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-02 0.175D-02-0.168D-02-0.241D-01 0.193D-01-0.298D-02 + Coeff-Com: 0.272D-01-0.220D-01 0.494D-02 0.987D-02-0.145D-01-0.110D+00 + Coeff-Com: 0.345D-01 0.107D+01 + Coeff: 0.465D-02 0.175D-02-0.168D-02-0.241D-01 0.193D-01-0.298D-02 + Coeff: 0.272D-01-0.220D-01 0.494D-02 0.987D-02-0.145D-01-0.110D+00 + Coeff: 0.345D-01 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=6.32D-07 DE=-1.71D-13 OVMax= 4.12D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337599673593 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.93D-09 at cycle 19 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -186.337599673593 IErMin=15 ErrMin= 5.93D-09 + ErrMax= 5.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-15 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-02 0.909D-03-0.292D-02-0.674D-02 0.737D-02 0.234D-02 + Coeff-Com: 0.278D-03-0.286D-02 0.379D-03-0.975D-03 0.310D-02-0.600D-02 + Coeff-Com: -0.772D-01 0.577D-01 0.102D+01 + Coeff: 0.118D-02 0.909D-03-0.292D-02-0.674D-02 0.737D-02 0.234D-02 + Coeff: 0.278D-03-0.286D-02 0.379D-03-0.975D-03 0.310D-02-0.600D-02 + Coeff: -0.772D-01 0.577D-01 0.102D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=2.99D-07 DE= 0.00D+00 OVMax= 1.96D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.337599673593 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.75D-10 at cycle 20 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -186.337599673593 IErMin=16 ErrMin= 3.75D-10 + ErrMax= 3.75D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-17 BMatP= 3.48D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.90D-17 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.397D-03-0.317D-03-0.206D-03 0.666D-04 0.578D-03-0.149D-02 + Coeff-Com: 0.740D-03-0.192D-03-0.497D-03 0.100D-02 0.507D-02-0.106D-01 + Coeff-Com: -0.416D-01 0.747D-01 0.972D+00 + Coeff: 0.397D-03-0.317D-03-0.206D-03 0.666D-04 0.578D-03-0.149D-02 + Coeff: 0.740D-03-0.192D-03-0.497D-03 0.100D-02 0.507D-02-0.106D-01 + Coeff: -0.416D-01 0.747D-01 0.972D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.16D-09 MaxDP=1.79D-08 DE= 1.71D-13 OVMax= 1.17D-07 + + SCF Done: E(UB3LYP) = -186.337599674 A.U. after 26 cycles + NFock= 26 Conv=0.12D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 1.7129 S= 0.9011 + = 0.00000000000 + KE= 1.859191950352D+02 PE=-5.602820264068D+02 EE= 1.273033336959D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7129, after 0.7665 + Leave Link 502 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 18.5 elap: 2.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-7.90709546D-01-1.40347908D-01 5.52097886D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001393274 0.001928632 0.005173316 + 2 8 0.000816609 -0.000320000 0.006746780 + 3 1 -0.001558142 -0.001444907 -0.005480753 + 4 1 -0.000254377 -0.000289197 -0.006521008 + 5 7 -0.000546349 0.000225508 0.000029919 + 6 1 0.000148984 -0.000100037 0.000051745 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006746780 RMS 0.002946971 + Leave Link 716 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011209006 RMS 0.003240751 + Search for a saddle point. + Step number 18 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 13 14 15 + 16 17 18 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38654 + R2 0.00854 0.39468 + R3 0.04573 -0.00433 0.33597 + R4 -0.02280 0.00053 0.03095 0.01698 + R5 -0.00476 0.00021 0.00379 -0.00493 0.39495 + A1 0.09103 0.00785 0.00294 0.00236 0.00049 + A2 0.06986 0.00325 0.00309 0.00887 0.00107 + A3 0.00133 -0.00007 0.00409 0.00420 -0.00247 + A4 -0.00107 -0.00009 -0.00375 -0.01132 0.00476 + D1 0.01258 -0.00172 -0.01195 0.00230 0.00005 + D2 0.00206 -0.00044 0.00016 0.00132 -0.00040 + D3 0.00552 -0.00038 -0.00381 -0.00185 0.00090 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02656 0.19409 + A3 0.00025 0.00554 0.01923 + A4 -0.00081 0.00110 -0.01237 0.01462 + D1 -0.00556 -0.01039 0.00082 0.00071 0.03640 + D2 -0.00039 0.00417 0.00170 -0.00072 -0.00215 + D3 -0.00022 0.00190 0.00466 0.00055 -0.00074 + D2 D3 + D2 0.00509 + D3 0.00106 0.00386 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00110 0.00201 0.00518 0.01288 0.03372 + Eigenvalues --- 0.17272 0.22789 0.32956 0.39438 0.39531 + Eigenvalues --- 0.473151000.00000 + Eigenvectors required to have negative eigenvalues: + A4 R4 A3 D3 D2 + 1 0.67532 0.47234 0.42196 -0.36224 -0.06063 + R1 R3 A2 A1 R5 + 1 0.05191 -0.05156 -0.04817 -0.01447 0.00242 + RFO step: Lambda0=2.196618245D-07 Lambda=-1.42211234D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01365251 RMS(Int)= 0.00035548 + Iteration 2 RMS(Cart)= 0.00046937 RMS(Int)= 0.00000038 + Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.84D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.56902 0.00032 0.00000 0.00201 0.00201 2.57104 + R2 1.94495 -0.00001 0.00000 -0.00006 -0.00006 1.94489 + R3 1.84823 -0.00038 0.00000 -0.00214 -0.00214 1.84609 + R4 3.53961 -0.00021 0.00000 0.01480 0.01480 3.55440 + R5 1.96216 0.00006 0.00000 0.00005 0.00005 1.96221 + A1 1.76897 -0.00004 0.00000 -0.00067 -0.00067 1.76830 + A2 1.84098 -0.00008 0.00000 -0.00199 -0.00199 1.83898 + A3 2.86175 0.00017 0.00000 0.01330 0.01330 2.87504 + A4 2.50609 0.00006 0.00000 0.02315 0.02315 2.52924 + D1 -2.78508 -0.01121 0.00000 0.00000 -0.00000 -2.78508 + D2 2.02395 -0.00009 0.00000 -0.03052 -0.03052 1.99343 + D3 -0.77375 0.00020 0.00000 0.04489 0.04489 -0.72885 + Item Value Threshold Converged? + Maximum Force 0.000384 0.000450 YES + RMS Force 0.000188 0.000300 YES + Maximum Displacement 0.028387 0.001800 NO + RMS Displacement 0.014038 0.001200 NO + Predicted change in Energy=-7.027056D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847990 -1.565546 -0.017494 + 2 8 0 -0.650052 -2.179840 -0.214064 + 3 1 0 -2.418019 -2.344301 0.340048 + 4 1 0 0.010201 -1.460039 -0.231477 + 5 7 0 1.438011 -0.297800 0.153729 + 6 1 0 1.934060 0.218681 0.905635 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.360534 0.000000 + 3 H 1.029189 1.860053 0.000000 + 4 H 1.873445 0.976909 2.646661 0.000000 + 5 N 3.526230 2.835022 4.369422 1.880910 0.000000 + 6 H 4.282469 3.699225 5.082259 2.795059 1.038355 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.02D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.422296 -0.530874 -0.076686 + 2 8 0 0.672670 0.599935 0.025215 + 3 1 0 2.256873 -0.269491 0.465891 + 4 1 0 -0.243187 0.321880 -0.170346 + 5 7 0 -2.076015 -0.088105 -0.067994 + 6 1 0 -2.819015 -0.519007 0.515491 + --------------------------------------------------------------------- + Rotational constants (GHZ): 46.3287569 4.6049007 4.2332339 + Leave Link 202 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.6604735318 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000818 0.000101 0.000848 Ang= 0.14 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7131 S= 0.9011 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.297140738854 + Leave Link 401 at Thu Jul 27 13:00:25 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337473739311 + DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337473739311 IErMin= 1 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.679 Goal= None Shift= 0.000 + Gap= 0.746 Goal= None Shift= 0.000 + GapD= 0.679 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.56D-04 MaxDP=1.83D-03 OVMax= 6.69D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337598793451 Delta-E= -0.000125054141 Rises=F Damp=F + DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337598793451 IErMin= 2 ErrMin= 3.42D-04 + ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 2.69D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 + Coeff-Com: -0.579D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.577D-01 0.106D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=4.81D-05 MaxDP=5.48D-04 DE=-1.25D-04 OVMax= 2.90D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337604754603 Delta-E= -0.000005961151 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337604754603 IErMin= 3 ErrMin= 3.15D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.70D-05 + IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 + Coeff-Com: -0.675D-01 0.632D+00 0.436D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.243D-01 0.228D+00 0.797D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.00D-05 MaxDP=6.93D-04 DE=-5.96D-06 OVMax= 3.84D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337602682267 Delta-E= 0.000002072336 Rises=F Damp=F + DIIS: error= 4.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.337604754603 IErMin= 3 ErrMin= 3.15D-04 + ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 1.70D-05 + IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 + Coeff-Com: -0.531D-02-0.887D-01 0.610D+00 0.485D+00 + Coeff-En: 0.000D+00 0.000D+00 0.564D+00 0.436D+00 + Coeff: -0.170D-02-0.284D-01 0.578D+00 0.452D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.51D-05 MaxDP=4.26D-04 DE= 2.07D-06 OVMax= 1.26D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337611011558 Delta-E= -0.000008329291 Rises=F Damp=F + DIIS: error= 5.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337611011558 IErMin= 5 ErrMin= 5.80D-05 + ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-07 BMatP= 1.70D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.214D+00 0.273D+00 0.304D+00 0.626D+00 + Coeff: 0.107D-01-0.214D+00 0.273D+00 0.304D+00 0.626D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=8.06D-06 MaxDP=9.90D-05 DE=-8.33D-06 OVMax= 5.95D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.337610443942 Delta-E= 0.000000567616 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337610443942 IErMin= 1 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 6.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=8.06D-06 MaxDP=9.90D-05 DE= 5.68D-07 OVMax= 1.79D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.337610456711 Delta-E= -0.000000012769 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337610456711 IErMin= 1 ErrMin= 1.37D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D+00 0.420D+00 + Coeff: 0.580D+00 0.420D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=3.35D-05 DE=-1.28D-08 OVMax= 1.00D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337610481327 Delta-E= -0.000000024617 Rises=F Damp=F + DIIS: error= 7.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337610481327 IErMin= 3 ErrMin= 7.69D-06 + ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-09 BMatP= 6.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-01 0.178D+00 0.796D+00 + Coeff: 0.268D-01 0.178D+00 0.796D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=1.31D-05 DE=-2.46D-08 OVMax= 7.64D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337610489487 Delta-E= -0.000000008159 Rises=F Damp=F + DIIS: error= 7.18D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337610489487 IErMin= 4 ErrMin= 7.18D-06 + ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 9.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D+00-0.170D-01 0.530D+00 0.669D+00 + Coeff: -0.182D+00-0.170D-01 0.530D+00 0.669D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=9.86D-07 MaxDP=1.40D-05 DE=-8.16D-09 OVMax= 8.40D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337610496531 Delta-E= -0.000000007044 Rises=F Damp=F + DIIS: error= 7.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337610496531 IErMin= 5 ErrMin= 7.14D-06 + ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D+00-0.587D-01 0.785D-01 0.329D+00 0.765D+00 + Coeff: -0.114D+00-0.587D-01 0.785D-01 0.329D+00 0.765D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=9.09D-07 MaxDP=1.42D-05 DE=-7.04D-09 OVMax= 8.86D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337610502693 Delta-E= -0.000000006161 Rises=F Damp=F + DIIS: error= 7.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337610502693 IErMin= 6 ErrMin= 7.04D-06 + ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.421D-02-0.503D-02-0.680D-02-0.240D-02 0.505D-01 0.968D+00 + Coeff: -0.421D-02-0.503D-02-0.680D-02-0.240D-02 0.505D-01 0.968D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=8.43D-07 MaxDP=1.31D-05 DE=-6.16D-09 OVMax= 8.48D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337610508423 Delta-E= -0.000000005730 Rises=F Damp=F + DIIS: error= 7.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337610508423 IErMin= 7 ErrMin= 7.03D-06 + ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.841D-01 0.443D-01-0.540D-01-0.242D+00-0.572D+00-0.131D+00 + Coeff-Com: 0.187D+01 + Coeff: 0.841D-01 0.443D-01-0.540D-01-0.242D+00-0.572D+00-0.131D+00 + Coeff: 0.187D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=3.38D-05 DE=-5.73D-09 OVMax= 2.19D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337610523133 Delta-E= -0.000000014710 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337610523133 IErMin= 8 ErrMin= 6.98D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-01 0.214D-01-0.170D-01-0.519D-01-0.233D+00-0.217D+01 + Coeff-Com: 0.232D+00 0.319D+01 + Coeff: 0.342D-01 0.214D-01-0.170D-01-0.519D-01-0.233D+00-0.217D+01 + Coeff: 0.232D+00 0.319D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=7.75D-06 MaxDP=1.21D-04 DE=-1.47D-08 OVMax= 7.79D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337610574707 Delta-E= -0.000000051575 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337610574707 IErMin= 9 ErrMin= 6.81D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.06 CofMax= 10.00 Det=-1.23D-12 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.129D-01-0.432D-01 0.132D+00 0.979D-01-0.659D+00-0.417D+01 + Coeff-Com: 0.200D+01 0.366D+01 + Coeff: -0.129D-01-0.432D-01 0.132D+00 0.979D-01-0.659D+00-0.417D+01 + Coeff: 0.200D+01 0.366D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=3.17D-05 MaxDP=4.93D-04 DE=-5.16D-08 OVMax= 3.18D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337610772147 Delta-E= -0.000000197439 Rises=F Damp=F + DIIS: error= 6.12D-06 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337610772147 IErMin= 9 ErrMin= 6.12D-06 + ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.46 CofMax= 10.00 Det=-1.69D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.77 CofMax= 10.00 Det=-1.74D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.78 CofMax= 10.00 Det=-1.74D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.70 CofMax= 10.00 Det=-1.80D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.21 CofMax= 10.00 Det=-1.89D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.310D+01-0.380D+01-0.102D+01 0.272D+01 + Coeff: 0.310D+01-0.380D+01-0.102D+01 0.272D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=5.38D-05 MaxDP=8.39D-04 DE=-1.97D-07 OVMax= 5.40D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337611058046 Delta-E= -0.000000285899 Rises=F Damp=F + DIIS: error= 4.85D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337611058046 IErMin= 5 ErrMin= 4.85D-06 + ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.361D+01-0.516D+01-0.576D+00 0.243D+01 0.685D+00 + Coeff: 0.361D+01-0.516D+01-0.576D+00 0.243D+01 0.685D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=5.46D-05 MaxDP=8.52D-04 DE=-2.86D-07 OVMax= 5.48D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337611284542 Delta-E= -0.000000226496 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337611284542 IErMin= 6 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D+01-0.549D+01-0.956D+00 0.301D+01 0.809D+00-0.183D+00 + Coeff: 0.381D+01-0.549D+01-0.956D+00 0.301D+01 0.809D+00-0.183D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=3.80D-06 MaxDP=5.91D-05 DE=-2.26D-07 OVMax= 3.81D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337611297658 Delta-E= -0.000000013116 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337611297658 IErMin= 6 ErrMin= 3.76D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.95 CofMax= 10.00 Det=-2.88D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.60 CofMax= 10.00 Det=-5.09D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.20 CofMax= 10.00 Det=-5.22D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.40 CofMax= 10.00 Det=-5.78D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.06 CofMax= 10.00 Det=-8.28D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.406D+01-0.306D+01 + Coeff: 0.406D+01-0.306D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=2.33D-04 DE=-1.31D-08 OVMax= 1.50D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337611243824 Delta-E= 0.000000053834 Rises=F Damp=F + DIIS: error= 3.97D-06 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337611297658 IErMin= 1 ErrMin= 3.76D-06 + ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-10 BMatP= 1.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D+01-0.195D+01 0.507D+00 + Coeff: 0.244D+01-0.195D+01 0.507D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=2.21D-05 DE= 5.38D-08 OVMax= 1.42D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337611238491 Delta-E= 0.000000005333 Rises=F Damp=F + DIIS: error= 3.96D-06 at cycle 15 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.337611297658 IErMin= 1 ErrMin= 3.76D-06 + ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 8.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D+00-0.231D+00 0.202D+00 0.751D+00 + Coeff: 0.279D+00-0.231D+00 0.202D+00 0.751D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.79D-07 MaxDP=7.47D-06 DE= 5.33D-09 OVMax= 4.80D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337611240326 Delta-E= -0.000000001835 Rises=F Damp=F + DIIS: error= 3.96D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.337611297658 IErMin= 1 ErrMin= 3.76D-06 + ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 5.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D+01 0.133D+01-0.207D+00 0.371D+00 0.115D+01 + Coeff: -0.164D+01 0.133D+01-0.207D+00 0.371D+00 0.115D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=2.18D-05 DE=-1.83D-09 OVMax= 1.40D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337611245660 Delta-E= -0.000000005335 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.337611297658 IErMin= 1 ErrMin= 3.76D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 5.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D+01 0.267D+01-0.738D+00-0.123D+01 0.127D+01 0.219D+01 + Coeff: -0.316D+01 0.267D+01-0.738D+00-0.123D+01 0.127D+01 0.219D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=9.82D-05 DE=-5.33D-09 OVMax= 6.32D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337611269159 Delta-E= -0.000000023498 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.337611297658 IErMin= 1 ErrMin= 3.76D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 5.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D+01-0.612D+01 0.101D+01-0.130D+01-0.436D+01-0.223D+01 + Coeff-Com: 0.635D+01 + Coeff: 0.764D+01-0.612D+01 0.101D+01-0.130D+01-0.436D+01-0.223D+01 + Coeff: 0.635D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=3.52D-05 MaxDP=5.50D-04 DE=-2.35D-08 OVMax= 3.54D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337611384969 Delta-E= -0.000000115811 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 19 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337611384969 IErMin= 8 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 4.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 12.66 CofMax= 10.00 Det=-5.09D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.39 CofMax= 10.00 Det=-5.49D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.876D+01-0.737D+01 0.111D+01-0.670D+01 0.267D+01 0.252D+01 + Coeff: 0.876D+01-0.737D+01 0.111D+01-0.670D+01 0.267D+01 0.252D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.67D-05 MaxDP=1.04D-03 DE=-1.16D-07 OVMax= 6.70D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337611531865 Delta-E= -0.000000146895 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337611531865 IErMin= 7 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.791D+01-0.706D+01 0.153D+01-0.442D+01 0.117D+01 0.816D+00 + Coeff-Com: 0.106D+01 + Coeff: 0.791D+01-0.706D+01 0.153D+01-0.442D+01 0.117D+01 0.816D+00 + Coeff: 0.106D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=4.58D-04 DE=-1.47D-07 OVMax= 2.94D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.337611566698 Delta-E= -0.000000034833 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337611566698 IErMin= 8 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D+01 0.264D+01 0.158D+00 0.346D+01-0.171D+01-0.148D+01 + Coeff-Com: -0.276D+00 0.195D+01 + Coeff: -0.374D+01 0.264D+01 0.158D+00 0.346D+01-0.171D+01-0.148D+01 + Coeff: -0.276D+00 0.195D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=4.17D-04 DE=-3.48D-08 OVMax= 2.67D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.337611582574 Delta-E= -0.000000015876 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337611582574 IErMin= 9 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.933D+00 0.112D+01-0.233D+00 0.239D+00-0.811D+00 0.740D+00 + Coeff-Com: 0.248D+00-0.668D+00 0.130D+01 + Coeff: -0.933D+00 0.112D+01-0.233D+00 0.239D+00-0.811D+00 0.740D+00 + Coeff: 0.248D+00-0.668D+00 0.130D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.53D-05 MaxDP=2.39D-04 DE=-1.59D-08 OVMax= 1.54D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.337611584808 Delta-E= -0.000000002234 Rises=F Damp=F + DIIS: error= 1.57D-06 at cycle 23 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337611584808 IErMin= 9 ErrMin= 1.14D-06 + ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D+00 0.152D+00-0.558D-01-0.465D+00 0.237D+00 0.465D+00 + Coeff-Com: 0.348D-02-0.688D+00 0.636D+00 0.817D+00 + Coeff: -0.102D+00 0.152D+00-0.558D-01-0.465D+00 0.237D+00 0.465D+00 + Coeff: 0.348D-02-0.688D+00 0.636D+00 0.817D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=1.05D-05 DE=-2.23D-09 OVMax= 6.65D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.337611584910 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 24 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337611584910 IErMin=11 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.244D+00 0.355D-01-0.223D+00 0.109D+00 0.593D-01 + Coeff-Com: -0.528D-03-0.767D-01 0.347D-01-0.194D-01 0.103D+01 + Coeff: 0.294D+00-0.244D+00 0.355D-01-0.223D+00 0.109D+00 0.593D-01 + Coeff: -0.528D-03-0.767D-01 0.347D-01-0.194D-01 0.103D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.35D-08 MaxDP=3.61D-07 DE=-1.03D-10 OVMax= 2.61D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.337611584912 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 25 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337611584912 IErMin=12 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-14 BMatP= 3.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-01-0.432D-01 0.805D-02 0.375D-01-0.182D-01-0.530D-01 + Coeff-Com: -0.363D-02 0.779D-01-0.631D-01-0.897D-01 0.124D-02 0.110D+01 + Coeff: 0.432D-01-0.432D-01 0.805D-02 0.375D-01-0.182D-01-0.530D-01 + Coeff: -0.363D-02 0.779D-01-0.631D-01-0.897D-01 0.124D-02 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.82D-07 DE=-1.36D-12 OVMax= 1.14D-06 + + Cycle 31 Pass 1 IDiag 1: + E= -186.337611584912 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 26 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337611584912 IErMin=12 ErrMin= 1.19D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 4.25D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-01 0.190D-01-0.341D-02 0.129D-01-0.642D-02-0.800D-03 + Coeff-Com: 0.153D-02 0.103D-02-0.208D-02 0.139D-01-0.574D-01-0.110D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.223D-01 0.190D-01-0.341D-02 0.129D-01-0.642D-02-0.800D-03 + Coeff: 0.153D-02 0.103D-02-0.208D-02 0.139D-01-0.574D-01-0.110D-01 + Coeff: 0.105D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=4.26D-07 DE=-2.84D-13 OVMax= 2.75D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.337611584912 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.81D-09 at cycle 27 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -186.337611584912 IErMin=14 ErrMin= 2.81D-09 + ErrMax= 2.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-16 BMatP= 4.25D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02 0.271D-02 0.499D-04-0.223D-02 0.190D-02 0.283D-02 + Coeff-Com: -0.656D-04-0.516D-02 0.300D-02 0.534D-02 0.563D-03-0.100D+00 + Coeff-Com: -0.257D-01 0.112D+01 + Coeff: -0.349D-02 0.271D-02 0.499D-04-0.223D-02 0.190D-02 0.283D-02 + Coeff: -0.656D-04-0.516D-02 0.300D-02 0.534D-02 0.563D-03-0.100D+00 + Coeff: -0.257D-01 0.112D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=9.80D-08 DE= 2.84D-13 OVMax= 6.35D-07 + + SCF Done: E(UB3LYP) = -186.337611585 A.U. after 32 cycles + NFock= 32 Conv=0.64D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7163 S= 0.9022 + = 0.00000000000 + KE= 1.859198147900D+02 PE=-5.601675418069D+02 EE= 1.272496419002D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7163, after 0.7667 + Leave Link 502 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 21.8 elap: 3.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-8.12956738D-01-1.31749941D-01 5.44030712D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001625000 0.001721851 0.005208159 + 2 8 0.000318957 -0.000705068 0.006802077 + 3 1 -0.001609728 -0.001369022 -0.005533326 + 4 1 0.000007764 0.000256856 -0.006559071 + 5 7 -0.000473027 0.000163348 0.000050433 + 6 1 0.000131034 -0.000067966 0.000031729 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006802077 RMS 0.002963142 + Leave Link 716 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011295741 RMS 0.003262301 + Search for a saddle point. + Step number 19 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 10 11 12 13 14 + 15 16 17 18 19 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38629 + R2 0.00853 0.39468 + R3 0.04571 -0.00433 0.33557 + R4 -0.02198 0.00045 0.02791 0.01831 + R5 -0.00485 0.00021 0.00381 -0.00499 0.39493 + A1 0.09104 0.00785 0.00299 0.00217 0.00051 + A2 0.06988 0.00326 0.00334 0.00860 0.00111 + A3 0.00121 -0.00013 0.00170 0.00508 -0.00275 + A4 -0.00086 -0.00020 -0.00768 -0.00992 0.00441 + D1 0.01247 -0.00172 -0.01201 0.00180 0.00002 + D2 0.00285 -0.00041 0.00115 0.00007 -0.00001 + D3 0.00352 -0.00036 -0.00273 -0.00023 0.00030 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02657 0.19409 + A3 0.00019 0.00556 0.01821 + A4 -0.00096 0.00103 -0.01332 0.01386 + D1 -0.00554 -0.01031 0.00013 -0.00026 0.03635 + D2 -0.00042 0.00404 0.00264 0.00003 -0.00155 + D3 -0.00002 0.00226 0.00323 -0.00057 -0.00129 + D2 D3 + D2 0.00437 + D3 0.00220 0.00184 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00025 0.00068 0.00499 0.01104 0.03377 + Eigenvalues --- 0.17256 0.22769 0.32867 0.39437 0.39529 + Eigenvalues --- 0.473021000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 A3 R4 A2 + 1 0.59921 -0.59323 -0.46723 -0.26063 0.03092 + R1 D2 R3 A1 R5 + 1 -0.02942 -0.02385 0.01906 0.00669 -0.00102 + RFO step: Lambda0=8.369207607D-06 Lambda=-4.24037864D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.192 + Iteration 1 RMS(Cart)= 0.02468145 RMS(Int)= 0.00058489 + Iteration 2 RMS(Cart)= 0.00048259 RMS(Int)= 0.00000017 + Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57104 0.00010 0.00000 0.00143 0.00143 2.57246 + R2 1.94489 0.00001 0.00000 -0.00002 -0.00002 1.94487 + R3 1.84609 0.00015 0.00000 -0.00042 -0.00042 1.84567 + R4 3.55440 -0.00018 0.00000 0.01462 0.01462 3.56902 + R5 1.96221 0.00005 0.00000 -0.00001 -0.00001 1.96220 + A1 1.76830 -0.00000 0.00000 -0.00033 -0.00033 1.76797 + A2 1.83898 -0.00001 0.00000 -0.00172 -0.00172 1.83726 + A3 2.87504 0.00011 0.00000 0.02796 0.02796 2.90300 + A4 2.52924 0.00007 0.00000 0.03864 0.03864 2.56788 + D1 -2.78508 -0.01130 0.00000 0.00000 0.00000 -2.78508 + D2 1.99343 -0.00008 0.00000 -0.02389 -0.02389 1.96954 + D3 -0.72885 0.00015 0.00000 0.00748 0.00748 -0.72138 + Item Value Threshold Converged? + Maximum Force 0.000184 0.000450 YES + RMS Force 0.000103 0.000300 YES + Maximum Displacement 0.041479 0.001800 NO + RMS Displacement 0.024561 0.001200 NO + Predicted change in Energy=-5.952337D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.849352 -1.564322 -0.005804 + 2 8 0 -0.657707 -2.184498 -0.225970 + 3 1 0 -2.426794 -2.349047 0.325823 + 4 1 0 0.008800 -1.470603 -0.219638 + 5 7 0 1.435253 -0.295130 0.168281 + 6 1 0 1.956010 0.234752 0.893686 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.361289 0.000000 + 3 H 1.029180 1.860436 0.000000 + 4 H 1.872762 0.976687 2.645999 0.000000 + 5 N 3.525590 2.847038 4.377077 1.888647 0.000000 + 6 H 4.304245 3.733351 5.119322 2.817685 1.038351 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.15D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.417905 -0.537001 -0.073677 + 2 8 0 0.681584 0.603904 0.022628 + 3 1 0 2.263647 -0.276062 0.451530 + 4 1 0 -0.239458 0.331273 -0.154212 + 5 7 0 -2.078889 -0.087428 -0.063838 + 6 1 0 -2.849971 -0.515440 0.484261 + --------------------------------------------------------------------- + Rotational constants (GHZ): 45.8745464 4.5911673 4.2134472 + Leave Link 202 at Thu Jul 27 13:00:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.5802816402 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:29 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:29 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:29 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000154 0.000124 0.001149 Ang= 0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7166 S= 0.9023 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.296669603841 + Leave Link 401 at Thu Jul 27 13:00:29 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337169586371 + DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337169586371 IErMin= 1 ErrMin= 2.27D-03 + ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 8.64D-04 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.684 Goal= None Shift= 0.000 + Gap= 0.748 Goal= None Shift= 0.000 + GapD= 0.684 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.86D-04 MaxDP=3.75D-03 OVMax= 1.42D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337575259475 Delta-E= -0.000405673104 Rises=F Damp=F + DIIS: error= 7.54D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337575259475 IErMin= 2 ErrMin= 7.54D-04 + ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 8.64D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 + Coeff-Com: -0.844D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.838D-01 0.108D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.00D-05 MaxDP=1.06D-03 DE=-4.06D-04 OVMax= 6.51D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337606776181 Delta-E= -0.000031516706 Rises=F Damp=F + DIIS: error= 2.41D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337606776181 IErMin= 3 ErrMin= 2.41D-04 + ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 4.24D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 + Coeff-Com: -0.518D-01 0.445D+00 0.607D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.517D-01 0.444D+00 0.607D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=4.05D-05 MaxDP=4.61D-04 DE=-3.15D-05 OVMax= 3.19D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337612896763 Delta-E= -0.000006120581 Rises=F Damp=F + DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337612896763 IErMin= 4 ErrMin= 1.83D-04 + ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.31D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 + Coeff-Com: 0.952D-03-0.148D+00 0.412D+00 0.735D+00 + Coeff-En: 0.000D+00 0.000D+00 0.759D-02 0.992D+00 + Coeff: 0.950D-03-0.148D+00 0.412D+00 0.735D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=2.84D-04 DE=-6.12D-06 OVMax= 1.98D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337616646809 Delta-E= -0.000003750046 Rises=F Damp=F + DIIS: error= 9.11D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337616646809 IErMin= 5 ErrMin= 9.11D-05 + ErrMax= 9.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.14D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.991D-02-0.184D+00 0.144D+00 0.432D+00 0.598D+00 + Coeff: 0.991D-02-0.184D+00 0.144D+00 0.432D+00 0.598D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.43D-04 DE=-3.75D-06 OVMax= 8.28D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337617317125 Delta-E= -0.000000670316 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337617317125 IErMin= 6 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.532D-02-0.722D-01-0.213D-01 0.559D-01 0.316D+00 0.716D+00 + Coeff: 0.532D-02-0.722D-01-0.213D-01 0.559D-01 0.316D+00 0.716D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.48D-06 MaxDP=6.97D-05 DE=-6.70D-07 OVMax= 4.05D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337616572655 Delta-E= 0.000000744470 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337616572655 IErMin= 1 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.48D-06 MaxDP=6.97D-05 DE= 7.44D-07 OVMax= 8.61D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337616580000 Delta-E= -0.000000007345 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337616580000 IErMin= 1 ErrMin= 6.66D-06 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D+00 0.422D+00 + Coeff: 0.578D+00 0.422D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=1.58D-05 DE=-7.34D-09 OVMax= 3.64D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337616586153 Delta-E= -0.000000006153 Rises=F Damp=F + DIIS: error= 6.26D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337616586153 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.726D-01 0.216D+00 0.712D+00 + Coeff: 0.726D-01 0.216D+00 0.712D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.97D-07 MaxDP=9.86D-06 DE=-6.15D-09 OVMax= 6.35D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337616590610 Delta-E= -0.000000004458 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337616590610 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D+00-0.327D-01 0.378D+00 0.851D+00 + Coeff: -0.196D+00-0.327D-01 0.378D+00 0.851D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=9.41D-07 MaxDP=1.44D-05 DE=-4.46D-09 OVMax= 9.07D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337616596325 Delta-E= -0.000000005715 Rises=F Damp=F + DIIS: error= 6.38D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337616596325 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.773D-01-0.296D-01 0.499D-01 0.340D+00 0.717D+00 + Coeff: -0.773D-01-0.296D-01 0.499D-01 0.340D+00 0.717D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.34D-07 MaxDP=1.01D-05 DE=-5.71D-09 OVMax= 6.35D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337616600194 Delta-E= -0.000000003868 Rises=F Damp=F + DIIS: error= 6.39D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337616600194 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-01 0.157D-02-0.887D-01-0.114D+00 0.258D+00 0.914D+00 + Coeff: 0.291D-01 0.157D-02-0.887D-01-0.114D+00 0.258D+00 0.914D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.51D-07 MaxDP=1.36D-05 DE=-3.87D-09 OVMax= 8.55D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337616605384 Delta-E= -0.000000005191 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337616605384 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-01 0.129D-01-0.540D-01-0.222D+00-0.336D+00 0.154D+00 + Coeff-Com: 0.140D+01 + Coeff: 0.468D-01 0.129D-01-0.540D-01-0.222D+00-0.336D+00 0.154D+00 + Coeff: 0.140D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=2.51D-05 DE=-5.19D-09 OVMax= 1.57D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337616614890 Delta-E= -0.000000009505 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337616614890 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D+00-0.501D-01 0.554D+00 0.113D+01 0.160D+00-0.396D+01 + Coeff-Com: -0.355D+01 0.698D+01 + Coeff: -0.267D+00-0.501D-01 0.554D+00 0.113D+01 0.160D+00-0.396D+01 + Coeff: -0.355D+01 0.698D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=1.62D-04 DE=-9.51D-09 OVMax= 1.02D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337616675354 Delta-E= -0.000000060465 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337616675354 IErMin= 9 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.82 CofMax= 10.00 Det=-8.56D-13 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.439D-02-0.925D-01 0.559D-01 0.226D+01 0.203D+01-0.608D+01 + Coeff-Com: -0.654D+01 0.938D+01 + Coeff: -0.439D-02-0.925D-01 0.559D-01 0.226D+01 0.203D+01-0.608D+01 + Coeff: -0.654D+01 0.938D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.33D-05 MaxDP=1.34D-03 DE=-6.05D-08 OVMax= 8.38D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337617100098 Delta-E= -0.000000424743 Rises=F Damp=F + DIIS: error= 4.38D-06 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337617100098 IErMin= 9 ErrMin= 4.38D-06 + ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D-02-0.131D+00-0.163D+00 0.215D+01 0.305D+01-0.584D+01 + Coeff-Com: -0.690D+01 0.827D+01 0.567D+00 + Coeff: 0.225D-02-0.131D+00-0.163D+00 0.215D+01 0.305D+01-0.584D+01 + Coeff: -0.690D+01 0.827D+01 0.567D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.01D-05 MaxDP=6.44D-04 DE=-4.25D-07 OVMax= 4.04D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337617258364 Delta-E= -0.000000158266 Rises=F Damp=F + DIIS: error= 3.67D-06 at cycle 11 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337617258364 IErMin=10 ErrMin= 3.67D-06 + ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 18.86 CofMax= 10.00 Det=-9.32D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.95 CofMax= 10.00 Det=-1.11D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.68 CofMax= 10.00 Det=-1.91D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.78 CofMax= 10.00 Det=-2.02D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.389D+00-0.159D+01-0.435D+01 0.567D+01 0.172D+01-0.840D+00 + Coeff: 0.389D+00-0.159D+01-0.435D+01 0.567D+01 0.172D+01-0.840D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=4.16D-04 DE=-1.58D-07 OVMax= 2.61D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337617159412 Delta-E= 0.000000098951 Rises=F Damp=F + DIIS: error= 4.10D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.337617258364 IErMin= 6 ErrMin= 3.67D-06 + ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+01-0.126D+01-0.709D+01 0.674D+01 0.257D+01-0.202D+01 + Coeff-Com: 0.738D+00 + Coeff: 0.132D+01-0.126D+01-0.709D+01 0.674D+01 0.257D+01-0.202D+01 + Coeff: 0.738D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=9.96D-06 MaxDP=1.59D-04 DE= 9.90D-08 OVMax= 1.00D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337617198294 Delta-E= -0.000000038882 Rises=F Damp=F + DIIS: error= 4.81D-06 at cycle 13 NSaved= 8. + NSaved= 8 IEnMin= 6 EnMin= -186.337617258364 IErMin= 6 ErrMin= 3.67D-06 + ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+01-0.565D+01 0.610D+01 0.205D+01-0.322D+01 0.720D+01 + Coeff-Com: -0.159D+00-0.346D+01 + Coeff: -0.186D+01-0.565D+01 0.610D+01 0.205D+01-0.322D+01 0.720D+01 + Coeff: -0.159D+00-0.346D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=2.46D-03 DE=-3.89D-08 OVMax= 1.54D-02 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337617573821 Delta-E= -0.000000375527 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 14 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337617573821 IErMin= 6 ErrMin= 3.67D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.517D+00-0.259D+01 0.124D+01 0.206D+01-0.684D+00 0.310D+01 + Coeff-Com: 0.107D+01-0.349D+01 0.821D+00 + Coeff: -0.517D+00-0.259D+01 0.124D+01 0.206D+01-0.684D+00 0.310D+01 + Coeff: 0.107D+01-0.349D+01 0.821D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=5.17D-04 DE=-3.76D-07 OVMax= 3.24D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337617598248 Delta-E= -0.000000024427 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 15 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337617598248 IErMin= 6 ErrMin= 3.67D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00 0.196D+00-0.228D+01 0.195D+01 0.169D+01-0.136D+01 + Coeff-Com: 0.151D+01-0.233D+01 0.698D+00 0.782D+00 + Coeff: 0.154D+00 0.196D+00-0.228D+01 0.195D+01 0.169D+01-0.136D+01 + Coeff: 0.151D+01-0.233D+01 0.698D+00 0.782D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=1.07D-04 DE=-2.44D-08 OVMax= 6.63D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337617601776 Delta-E= -0.000000003528 Rises=F Damp=F + DIIS: error= 9.37D-07 at cycle 16 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337617601776 IErMin=11 ErrMin= 9.37D-07 + ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D+00 0.223D+00-0.223D+01 0.775D+00 0.101D+01-0.120D+01 + Coeff-Com: 0.175D+00 0.112D+00 0.172D-02 0.310D+00 0.837D+00 + Coeff: 0.984D+00 0.223D+00-0.223D+01 0.775D+00 0.101D+01-0.120D+01 + Coeff: 0.175D+00 0.112D+00 0.172D-02 0.310D+00 0.837D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.55D-05 MaxDP=2.49D-04 DE=-3.53D-09 OVMax= 1.56D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337617604487 Delta-E= -0.000000002711 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 17 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337617604487 IErMin=11 ErrMin= 9.37D-07 + ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 9.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.842D-02-0.238D+00 0.233D+00 0.317D-01-0.146D-01 0.175D-01 + Coeff-Com: -0.823D-01 0.738D-01-0.763D-01-0.197D+00 0.286D+00 0.975D+00 + Coeff: -0.842D-02-0.238D+00 0.233D+00 0.317D-01-0.146D-01 0.175D-01 + Coeff: -0.823D-01 0.738D-01-0.763D-01-0.197D+00 0.286D+00 0.975D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=2.26D-05 DE=-2.71D-09 OVMax= 1.40D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337617604618 Delta-E= -0.000000000131 Rises=F Damp=F + DIIS: error= 1.11D-07 at cycle 18 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337617604618 IErMin=13 ErrMin= 1.11D-07 + ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 9.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D-01-0.123D-01 0.546D-01-0.229D-01-0.594D-01 0.930D-01 + Coeff-Com: -0.821D-02-0.120D-01 0.854D-02 0.558D-02-0.574D-01-0.781D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.199D-01-0.123D-01 0.546D-01-0.229D-01-0.594D-01 0.930D-01 + Coeff: -0.821D-02-0.120D-01 0.854D-02 0.558D-02-0.574D-01-0.781D-01 + Coeff: 0.111D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.12D-07 MaxDP=1.14D-05 DE=-1.31D-10 OVMax= 7.14D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337617604619 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 19 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337617604619 IErMin=13 ErrMin= 1.11D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.938D-02 0.177D-01-0.676D-02-0.245D-02-0.985D-02 0.196D-01 + Coeff-Com: 0.101D-01-0.163D-01 0.731D-02 0.112D-01-0.257D-01-0.155D+00 + Coeff-Com: 0.259D+00 0.901D+00 + Coeff: -0.938D-02 0.177D-01-0.676D-02-0.245D-02-0.985D-02 0.196D-01 + Coeff: 0.101D-01-0.163D-01 0.731D-02 0.112D-01-0.257D-01-0.155D+00 + Coeff: 0.259D+00 0.901D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=1.83D-06 DE=-1.76D-12 OVMax= 1.14D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.337617604621 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.67D-08 at cycle 20 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.337617604621 IErMin=15 ErrMin= 2.67D-08 + ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-14 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.647D-02 0.164D-02-0.162D-01 0.629D-02 0.624D-02-0.550D-02 + Coeff-Com: 0.155D-02-0.758D-03 0.554D-03 0.227D-02 0.391D-02-0.200D-01 + Coeff-Com: -0.196D-01-0.209D-01 0.105D+01 + Coeff: 0.647D-02 0.164D-02-0.162D-01 0.629D-02 0.624D-02-0.550D-02 + Coeff: 0.155D-02-0.758D-03 0.554D-03 0.227D-02 0.391D-02-0.200D-01 + Coeff: -0.196D-01-0.209D-01 0.105D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.05D-08 MaxDP=8.06D-07 DE=-1.42D-12 OVMax= 5.07D-06 + + Cycle 27 Pass 1 IDiag 1: + E= -186.337617604621 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.17D-08 at cycle 21 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.337617604621 IErMin=16 ErrMin= 1.17D-08 + ErrMax= 1.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 6.21D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.72D-17 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.861D-03 0.962D-03 0.212D-04 0.180D-03-0.370D-03-0.426D-03 + Coeff-Com: 0.432D-03-0.364D-03-0.108D-02 0.148D-02 0.539D-02-0.422D-02 + Coeff-Com: -0.646D-01-0.465D-01 0.111D+01 + Coeff: -0.861D-03 0.962D-03 0.212D-04 0.180D-03-0.370D-03-0.426D-03 + Coeff: 0.432D-03-0.364D-03-0.108D-02 0.148D-02 0.539D-02-0.422D-02 + Coeff: -0.646D-01-0.465D-01 0.111D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.66D-09 MaxDP=1.04D-07 DE=-1.14D-13 OVMax= 6.40D-07 + + SCF Done: E(UB3LYP) = -186.337617605 A.U. after 27 cycles + NFock= 27 Conv=0.67D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7205 S= 0.9037 + = 0.00000000000 + KE= 1.859196181612D+02 PE=-5.600189448115D+02 EE= 1.271814274055D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7205, after 0.7668 + Leave Link 502 at Thu Jul 27 13:00:31 2023, MaxMem= 1879048192 cpu: 18.1 elap: 2.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:31 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-8.46208050D-01-1.26920945D-01 5.23164477D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001630824 0.001574887 0.005331969 + 2 8 0.000657084 -0.000793614 0.006820082 + 3 1 -0.001640801 -0.001172564 -0.005637821 + 4 1 -0.000379597 0.000303319 -0.006611426 + 5 7 -0.000381221 0.000123695 0.000074288 + 6 1 0.000113711 -0.000035722 0.000022908 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006820082 RMS 0.002991887 + Leave Link 716 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011419454 RMS 0.003297871 + Search for a saddle point. + Step number 20 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 13 14 15 + 16 17 18 19 20 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38609 + R2 0.00854 0.39468 + R3 0.04596 -0.00435 0.33483 + R4 -0.02203 0.00050 0.03019 0.01702 + R5 -0.00490 0.00021 0.00380 -0.00491 0.39491 + A1 0.09108 0.00785 0.00292 0.00226 0.00051 + A2 0.06995 0.00325 0.00308 0.00881 0.00112 + A3 0.00069 -0.00007 0.00469 0.00520 -0.00284 + A4 -0.00153 -0.00012 -0.00340 -0.01056 0.00432 + D1 0.01245 -0.00173 -0.01212 0.00224 -0.00000 + D2 0.00349 -0.00043 -0.00051 -0.00030 0.00021 + D3 0.00276 -0.00039 -0.00338 0.00134 -0.00008 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02655 0.19404 + A3 0.00033 0.00583 0.01914 + A4 -0.00075 0.00149 -0.01275 0.01341 + D1 -0.00554 -0.01034 0.00050 0.00029 0.03631 + D2 -0.00052 0.00377 0.00259 0.00034 -0.00154 + D3 0.00002 0.00235 0.00295 -0.00043 -0.00183 + D2 D3 + D2 0.00421 + D3 0.00214 0.00158 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00147 0.00073 0.00494 0.01068 0.03372 + Eigenvalues --- 0.17250 0.22761 0.32834 0.39436 0.39527 + Eigenvalues --- 0.472901000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D3 R4 A3 R3 + 1 0.60705 -0.54168 0.44814 0.36031 -0.05063 + R1 A2 D2 A1 R5 + 1 0.04801 -0.04402 0.02082 -0.01315 0.00262 + RFO step: Lambda0=7.197732143D-07 Lambda=-2.77159415D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.477 + Iteration 1 RMS(Cart)= 0.02131578 RMS(Int)= 0.00102558 + Iteration 2 RMS(Cart)= 0.00133402 RMS(Int)= 0.00000400 + Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.77D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57246 0.00014 0.00000 0.00194 0.00194 2.57440 + R2 1.94487 -0.00000 0.00000 -0.00004 -0.00004 1.94483 + R3 1.84567 -0.00020 0.00000 -0.00137 -0.00137 1.84430 + R4 3.56902 -0.00013 0.00000 0.01528 0.01528 3.58431 + R5 1.96220 0.00005 0.00000 0.00007 0.00007 1.96227 + A1 1.76797 -0.00002 0.00000 -0.00060 -0.00060 1.76737 + A2 1.83726 -0.00005 0.00000 -0.00205 -0.00205 1.83522 + A3 2.90300 0.00004 0.00000 0.02374 0.02374 2.92674 + A4 2.56788 0.00008 0.00000 0.04046 0.04046 2.60834 + D1 -2.78508 -0.01142 0.00000 0.00000 0.00000 -2.78508 + D2 1.96954 -0.00008 0.00000 -0.05251 -0.05251 1.91703 + D3 -0.72138 0.00011 0.00000 0.05277 0.05277 -0.66861 + Item Value Threshold Converged? + Maximum Force 0.000198 0.000450 YES + RMS Force 0.000099 0.000300 YES + Maximum Displacement 0.037652 0.001800 NO + RMS Displacement 0.022478 0.001200 NO + Predicted change in Energy=-9.911478D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.849156 -1.562779 0.004513 + 2 8 0 -0.664217 -2.189918 -0.237406 + 3 1 0 -2.433958 -2.350767 0.314755 + 4 1 0 0.008315 -1.483130 -0.211885 + 5 7 0 1.429293 -0.290650 0.183609 + 6 1 0 1.975934 0.248397 0.882792 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.362316 0.000000 + 3 H 1.029159 1.860843 0.000000 + 4 H 1.871729 0.975961 2.644776 0.000000 + 5 N 3.521166 2.857841 4.380181 1.896734 0.000000 + 6 H 4.322389 3.764389 5.150289 2.840428 1.038387 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.96D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.411613 -0.543564 -0.071001 + 2 8 0 0.690548 0.608676 0.020183 + 3 1 0 2.267124 -0.286275 0.439952 + 4 1 0 -0.234827 0.343936 -0.141356 + 5 7 0 -2.079934 -0.087952 -0.059790 + 6 1 0 -2.878433 -0.506459 0.455476 + --------------------------------------------------------------------- + Rotational constants (GHZ): 45.2803229 4.5856468 4.2000833 + Leave Link 202 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.5135750183 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.000360 0.000118 0.001241 Ang= 0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7207 S= 0.9038 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.296098959925 + Leave Link 401 at Thu Jul 27 13:00:33 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337223513764 + DIIS: error= 2.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337223513764 IErMin= 1 ErrMin= 2.10D-03 + ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-04 BMatP= 7.83D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.688 Goal= None Shift= 0.000 + Gap= 0.749 Goal= None Shift= 0.000 + GapD= 0.688 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.66D-04 MaxDP=3.37D-03 OVMax= 1.30D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337590291240 Delta-E= -0.000366777476 Rises=F Damp=F + DIIS: error= 6.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337590291240 IErMin= 2 ErrMin= 6.98D-04 + ErrMax= 6.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 7.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03 + Coeff-Com: -0.817D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.811D-01 0.108D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=7.55D-05 MaxDP=8.86D-04 DE=-3.67D-04 OVMax= 5.92D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337616687255 Delta-E= -0.000026396015 Rises=F Damp=F + DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337616687255 IErMin= 3 ErrMin= 3.06D-04 + ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 3.93D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 + Coeff-Com: -0.581D-01 0.516D+00 0.542D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.579D-01 0.515D+00 0.543D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=4.68D-04 DE=-2.64D-05 OVMax= 2.74D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337623401946 Delta-E= -0.000006714691 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337623401946 IErMin= 4 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 2.92D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.362D-03-0.128D+00 0.352D+00 0.776D+00 + Coeff-En: 0.000D+00 0.000D+00 0.192D-01 0.981D+00 + Coeff: -0.362D-03-0.128D+00 0.352D+00 0.777D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.37D-05 MaxDP=2.80D-04 DE=-6.71D-06 OVMax= 1.91D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337626725226 Delta-E= -0.000003323279 Rises=F Damp=F + DIIS: error= 8.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337626725226 IErMin= 5 ErrMin= 8.10D-05 + ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 9.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-01-0.188D+00 0.113D+00 0.457D+00 0.608D+00 + Coeff: 0.104D-01-0.188D+00 0.113D+00 0.457D+00 0.608D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.34D-04 DE=-3.32D-06 OVMax= 8.17D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337627406246 Delta-E= -0.000000681020 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337627406246 IErMin= 6 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.524D-02-0.700D-01-0.222D-01 0.483D-01 0.280D+00 0.758D+00 + Coeff: 0.524D-02-0.700D-01-0.222D-01 0.483D-01 0.280D+00 0.758D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=5.01D-06 MaxDP=6.37D-05 DE=-6.81D-07 OVMax= 3.82D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337626702864 Delta-E= 0.000000703382 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337626702864 IErMin= 1 ErrMin= 8.03D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=5.01D-06 MaxDP=6.37D-05 DE= 7.03D-07 OVMax= 1.01D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337626711995 Delta-E= -0.000000009131 Rises=F Damp=F + DIIS: error= 9.07D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337626711995 IErMin= 1 ErrMin= 8.03D-06 + ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+00 0.441D+00 + Coeff: 0.559D+00 0.441D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.86D-07 MaxDP=1.30D-05 DE=-9.13D-09 OVMax= 4.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337626717465 Delta-E= -0.000000005470 Rises=F Damp=F + DIIS: error= 7.53D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337626717465 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-01 0.237D+00 0.716D+00 + Coeff: 0.468D-01 0.237D+00 0.716D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=7.95D-07 MaxDP=1.23D-05 DE=-5.47D-09 OVMax= 7.72D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337626723415 Delta-E= -0.000000005949 Rises=F Damp=F + DIIS: error= 7.61D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337626723415 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D+00-0.119D-01 0.374D+00 0.815D+00 + Coeff: -0.177D+00-0.119D-01 0.374D+00 0.815D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.64D-05 DE=-5.95D-09 OVMax= 1.01D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337626730803 Delta-E= -0.000000007388 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337626730803 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.637D-01-0.268D-01 0.322D-01 0.320D+00 0.738D+00 + Coeff: -0.637D-01-0.268D-01 0.322D-01 0.320D+00 0.738D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=7.69D-07 MaxDP=1.26D-05 DE=-7.39D-09 OVMax= 7.76D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337626736397 Delta-E= -0.000000005594 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337626736397 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-01-0.280D-03-0.109D+00-0.166D+00 0.182D+00 0.105D+01 + Coeff: 0.410D-01-0.280D-03-0.109D+00-0.166D+00 0.182D+00 0.105D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=1.89D-05 DE=-5.59D-09 OVMax= 1.16D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337626744780 Delta-E= -0.000000008382 Rises=F Damp=F + DIIS: error= 7.61D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337626744780 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.652D-01 0.176D-01-0.692D-01-0.331D+00-0.550D+00 0.295D+00 + Coeff-Com: 0.157D+01 + Coeff: 0.652D-01 0.176D-01-0.692D-01-0.331D+00-0.550D+00 0.295D+00 + Coeff: 0.157D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=3.98D-05 DE=-8.38D-09 OVMax= 2.44D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337626762259 Delta-E= -0.000000017480 Rises=F Damp=F + DIIS: error= 7.57D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337626762259 IErMin= 3 ErrMin= 7.53D-06 + ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.341D+00-0.287D-01 0.769D+00 0.149D+01 0.275D+00-0.575D+01 + Coeff-Com: -0.266D+01 0.726D+01 + Coeff: -0.341D+00-0.287D-01 0.769D+00 0.149D+01 0.275D+00-0.575D+01 + Coeff: -0.266D+01 0.726D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=2.75D-04 DE=-1.75D-08 OVMax= 1.69D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337626880811 Delta-E= -0.000000118552 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337626880811 IErMin= 9 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.76 CofMax= 10.00 Det=-1.33D-12 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.477D-02-0.874D-01 0.843D-01 0.277D+01 0.207D+01-0.686D+01 + Coeff-Com: -0.506D+01 0.809D+01 + Coeff: -0.477D-02-0.874D-01 0.843D-01 0.277D+01 0.207D+01-0.686D+01 + Coeff: -0.506D+01 0.809D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.92D-03 DE=-1.19D-07 OVMax= 1.18D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337627579030 Delta-E= -0.000000698218 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337627579030 IErMin= 9 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.903D-01-0.431D-01 0.257D+01 0.245D+01-0.674D+01 + Coeff-Com: -0.467D+01 0.735D+01 0.165D+00 + Coeff: 0.256D-02-0.903D-01-0.431D-01 0.257D+01 0.245D+01-0.674D+01 + Coeff: -0.467D+01 0.735D+01 0.165D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=9.45D-06 MaxDP=1.55D-04 DE=-6.98D-07 OVMax= 9.52D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337627625925 Delta-E= -0.000000046895 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 11 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337627625925 IErMin=10 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-01 0.886D-01 0.260D+00 0.741D+00 0.132D+01-0.552D+01 + Coeff-Com: -0.142D+00 0.408D+01-0.532D+01 0.549D+01 + Coeff: 0.101D-01 0.886D-01 0.260D+00 0.741D+00 0.132D+01-0.552D+01 + Coeff: -0.142D+00 0.408D+01-0.532D+01 0.549D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=6.13D-05 DE=-4.69D-08 OVMax= 3.73D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337627644518 Delta-E= -0.000000018593 Rises=F Damp=F + DIIS: error= 4.95D-06 at cycle 12 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337627644518 IErMin=11 ErrMin= 4.95D-06 + ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D+00-0.318D+00 0.401D+00 0.566D+00 0.437D+01-0.423D+01 + Coeff-Com: -0.525D+01 0.327D+01-0.355D+01 0.268D+01 0.316D+01 + Coeff: -0.104D+00-0.318D+00 0.401D+00 0.566D+00 0.437D+01-0.423D+01 + Coeff: -0.525D+01 0.327D+01-0.355D+01 0.268D+01 0.316D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.74D-04 MaxDP=4.48D-03 DE=-1.86D-08 OVMax= 2.76D-02 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337628320202 Delta-E= -0.000000675685 Rises=F Damp=F + DIIS: error= 3.56D-05 at cycle 13 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.337628320202 IErMin=11 ErrMin= 4.95D-06 + ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.809D-01-0.281D+00 0.221D+00 0.736D+00 0.386D+01-0.368D+01 + Coeff-Com: -0.523D+01 0.357D+01-0.110D+01-0.154D+01 0.431D+01 0.210D+00 + Coeff: -0.809D-01-0.281D+00 0.221D+00 0.736D+00 0.386D+01-0.368D+01 + Coeff: -0.523D+01 0.357D+01-0.110D+01-0.154D+01 0.431D+01 0.210D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=2.20D-04 DE=-6.76D-07 OVMax= 1.36D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337628330870 Delta-E= -0.000000010667 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 14 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.337628330870 IErMin=11 ErrMin= 4.95D-06 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-01-0.152D+00-0.987D-01 0.114D+01 0.226D+01-0.230D+01 + Coeff-Com: -0.417D+01 0.308D+01 0.415D+01-0.558D+01 0.167D+01-0.236D+01 + Coeff-Com: 0.339D+01 + Coeff: -0.292D-01-0.152D+00-0.987D-01 0.114D+01 0.226D+01-0.230D+01 + Coeff: -0.417D+01 0.308D+01 0.415D+01-0.558D+01 0.167D+01-0.236D+01 + Coeff: 0.339D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=4.69D-04 DE=-1.07D-08 OVMax= 2.87D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337628355983 Delta-E= -0.000000025113 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 15 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.337628355983 IErMin=11 ErrMin= 4.95D-06 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-01-0.586D-01 0.666D-02 0.258D+00 0.776D+00-0.959D+00 + Coeff-Com: -0.106D+01 0.918D+00 0.958D+00-0.594D+00-0.205D+00-0.114D+01 + Coeff-Com: 0.700D+00 0.141D+01 + Coeff: -0.123D-01-0.586D-01 0.666D-02 0.258D+00 0.776D+00-0.959D+00 + Coeff: -0.106D+01 0.918D+00 0.958D+00-0.594D+00-0.205D+00-0.114D+01 + Coeff: 0.700D+00 0.141D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.72D-04 DE=-2.51D-08 OVMax= 1.05D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337628362431 Delta-E= -0.000000006449 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 16 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.337628362431 IErMin=11 ErrMin= 4.95D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-02-0.138D-01 0.171D-01 0.468D-01 0.110D+00-0.541D-01 + Coeff-Com: -0.249D+00 0.869D-01-0.449D+00 0.524D+00 0.705D-01 0.801D-01 + Coeff-Com: -0.279D+00-0.167D+00 0.128D+01 + Coeff: -0.339D-02-0.138D-01 0.171D-01 0.468D-01 0.110D+00-0.541D-01 + Coeff: -0.249D+00 0.869D-01-0.449D+00 0.524D+00 0.705D-01 0.801D-01 + Coeff: -0.279D+00-0.167D+00 0.128D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=2.78D-05 DE=-6.45D-09 OVMax= 1.67D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337628363189 Delta-E= -0.000000000757 Rises=F Damp=F + DIIS: error= 7.32D-07 at cycle 17 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.337628363189 IErMin=16 ErrMin= 7.32D-07 + ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-03-0.226D-03-0.567D-03 0.139D-01-0.247D-01 0.304D-01 + Coeff-Com: -0.434D-01 0.112D-01-0.855D-01 0.444D-01 0.658D-01 0.249D-01 + Coeff-Com: 0.336D-02-0.116D+00 0.143D-01 0.106D+01 + Coeff: -0.103D-03-0.226D-03-0.567D-03 0.139D-01-0.247D-01 0.304D-01 + Coeff: -0.434D-01 0.112D-01-0.855D-01 0.444D-01 0.658D-01 0.249D-01 + Coeff: 0.336D-02-0.116D+00 0.143D-01 0.106D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.29D-08 MaxDP=1.27D-06 DE=-7.57D-10 OVMax= 7.34D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337628363201 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.60D-07 at cycle 18 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -186.337628363201 IErMin=17 ErrMin= 3.60D-07 + ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 4.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-05-0.686D-03-0.564D-03 0.280D-02 0.996D-02-0.877D-02 + Coeff-Com: -0.154D-01 0.110D-01 0.354D-01-0.416D-01 0.358D-02-0.357D-01 + Coeff-Com: 0.452D-01 0.130D-01-0.868D-01-0.683D-01 0.114D+01 + Coeff: -0.583D-05-0.686D-03-0.564D-03 0.280D-02 0.996D-02-0.877D-02 + Coeff: -0.154D-01 0.110D-01 0.354D-01-0.416D-01 0.358D-02-0.357D-01 + Coeff: 0.452D-01 0.130D-01-0.868D-01-0.683D-01 0.114D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.34D-07 MaxDP=3.87D-06 DE=-1.22D-11 OVMax= 2.36D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337628363205 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.37D-07 at cycle 19 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -186.337628363205 IErMin=18 ErrMin= 1.37D-07 + ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.49D-16 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.50D-16 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.08D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.822D-03 0.230D-02-0.173D-02-0.128D-02 0.191D-02 0.240D-02 + Coeff-Com: -0.108D-02-0.129D-02-0.186D-03-0.226D-02-0.313D-02 0.994D-02 + Coeff-Com: -0.672D-01-0.175D+00 0.124D+01 + Coeff: -0.822D-03 0.230D-02-0.173D-02-0.128D-02 0.191D-02 0.240D-02 + Coeff: -0.108D-02-0.129D-02-0.186D-03-0.226D-02-0.313D-02 0.994D-02 + Coeff: -0.672D-01-0.175D+00 0.124D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=3.55D-07 DE=-3.72D-12 OVMax= 2.05D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.337628363205 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.93D-08 at cycle 20 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.337628363205 IErMin=16 ErrMin= 1.93D-08 + ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-14 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.49D-17 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.145D-02-0.117D-02-0.141D-02 0.119D-02 0.137D-02-0.398D-03 + Coeff-Com: -0.834D-03-0.236D-03-0.112D-02-0.372D-03 0.563D-02-0.282D-01 + Coeff-Com: -0.557D-01 0.466D+00 0.614D+00 + Coeff: 0.145D-02-0.117D-02-0.141D-02 0.119D-02 0.137D-02-0.398D-03 + Coeff: -0.834D-03-0.236D-03-0.112D-02-0.372D-03 0.563D-02-0.282D-01 + Coeff: -0.557D-01 0.466D+00 0.614D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.96D-09 MaxDP=7.84D-08 DE=-6.82D-13 OVMax= 4.67D-07 + + SCF Done: E(UB3LYP) = -186.337628363 A.U. after 26 cycles + NFock= 26 Conv=0.50D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7245 S= 0.9052 + = 0.00000000000 + KE= 1.859198187104D+02 PE=-5.598972967125D+02 EE= 1.271262746206D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7245, after 0.7670 + Leave Link 502 at Thu Jul 27 13:00:35 2023, MaxMem= 1879048192 cpu: 17.5 elap: 2.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:35 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:35 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:35 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-8.77426309D-01-1.18643836D-01 5.03635039D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001791538 0.001344562 0.005403281 + 2 8 0.000547854 -0.001096374 0.006827031 + 3 1 -0.001693281 -0.000994676 -0.005714637 + 4 1 -0.000473155 0.000668829 -0.006612002 + 5 7 -0.000245635 0.000090628 0.000097683 + 6 1 0.000072679 -0.000012969 -0.000001357 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006827031 RMS 0.003012109 + Leave Link 716 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011525441 RMS 0.003327457 + Search for a saddle point. + Step number 21 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 13 14 15 + 16 17 18 19 20 + 21 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38619 + R2 0.00853 0.39468 + R3 0.04573 -0.00434 0.33529 + R4 -0.02132 0.00047 0.02867 0.01650 + R5 -0.00489 0.00021 0.00378 -0.00476 0.39491 + A1 0.09104 0.00785 0.00299 0.00215 0.00051 + A2 0.06988 0.00326 0.00324 0.00871 0.00111 + A3 0.00138 -0.00011 0.00327 0.00510 -0.00273 + A4 -0.00046 -0.00017 -0.00556 -0.01079 0.00448 + D1 0.01243 -0.00173 -0.01209 0.00220 -0.00001 + D2 0.00325 -0.00042 -0.00055 -0.00028 0.00025 + D3 0.00219 -0.00036 -0.00120 0.00155 -0.00029 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02657 0.19405 + A3 0.00019 0.00577 0.01938 + A4 -0.00095 0.00142 -0.01259 0.01328 + D1 -0.00554 -0.01032 0.00043 0.00018 0.03630 + D2 -0.00048 0.00360 0.00240 0.00069 -0.00153 + D3 0.00013 0.00273 0.00327 -0.00071 -0.00172 + D2 D3 + D2 0.00385 + D3 0.00223 0.00182 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00116 0.00048 0.00488 0.01067 0.03369 + Eigenvalues --- 0.17248 0.22761 0.32845 0.39436 0.39526 + Eigenvalues --- 0.472891000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D3 R4 A3 R1 + 1 0.63510 -0.48945 0.46189 0.37130 0.04268 + A2 R3 D2 A1 R5 + 1 -0.04202 -0.03958 -0.02447 -0.01085 0.00163 + RFO step: Lambda0=2.599737902D-08 Lambda=-2.03839536D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.615 + Iteration 1 RMS(Cart)= 0.01988356 RMS(Int)= 0.00112333 + Iteration 2 RMS(Cart)= 0.00161788 RMS(Int)= 0.00000469 + Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57440 0.00002 0.00000 0.00161 0.00161 2.57601 + R2 1.94483 0.00000 0.00000 -0.00002 -0.00002 1.94481 + R3 1.84430 -0.00008 0.00000 -0.00095 -0.00095 1.84335 + R4 3.58431 -0.00006 0.00000 0.01510 0.01510 3.59941 + R5 1.96227 0.00003 0.00000 0.00003 0.00003 1.96230 + A1 1.76737 -0.00000 0.00000 -0.00049 -0.00049 1.76688 + A2 1.83522 -0.00005 0.00000 -0.00192 -0.00192 1.83330 + A3 2.92674 -0.00002 0.00000 0.01918 0.01918 2.94592 + A4 2.60834 0.00008 0.00000 0.04207 0.04207 2.65042 + D1 -2.78508 -0.01153 0.00000 0.00000 0.00000 -2.78508 + D2 1.91703 -0.00008 0.00000 -0.07722 -0.07722 1.83981 + D3 -0.66861 0.00005 0.00000 0.08170 0.08170 -0.58691 + Item Value Threshold Converged? + Maximum Force 0.000076 0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.032938 0.001800 NO + RMS Displacement 0.021262 0.001200 NO + Predicted change in Energy=-8.822162D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847882 -1.561149 0.014200 + 2 8 0 -0.670320 -2.195447 -0.248935 + 3 1 0 -2.440029 -2.350641 0.306108 + 4 1 0 0.008609 -1.496272 -0.207366 + 5 7 0 1.422469 -0.286735 0.200065 + 6 1 0 1.993364 0.261398 0.872306 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.363168 0.000000 + 3 H 1.029148 1.861189 0.000000 + 4 H 1.870791 0.975458 2.643753 0.000000 + 5 N 3.514808 2.867848 4.380621 1.904726 0.000000 + 6 H 4.337418 3.793216 5.176707 2.862577 1.038402 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.98D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.404306 -0.550065 -0.068773 + 2 8 0 0.699533 0.613549 0.017966 + 3 1 0 2.268463 -0.298775 0.430456 + 4 1 0 -0.230028 0.358188 -0.131120 + 5 7 0 -2.080056 -0.088632 -0.055409 + 6 1 0 -2.904449 -0.496920 0.426208 + --------------------------------------------------------------------- + Rotational constants (GHZ): 44.6547642 4.5845783 4.1904733 + Leave Link 202 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.4582375360 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.14D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000169 0.000105 0.001285 Ang= 0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7247 S= 0.9052 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.295553644836 + Leave Link 401 at Thu Jul 27 13:00:36 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.337252359303 + DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337252359303 IErMin= 1 ErrMin= 2.05D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-04 BMatP= 7.44D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.693 Goal= None Shift= 0.000 + Gap= 0.751 Goal= None Shift= 0.000 + GapD= 0.693 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.55D-04 MaxDP=3.36D-03 OVMax= 1.25D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.337602176566 Delta-E= -0.000349817262 Rises=F Damp=F + DIIS: error= 6.83D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337602176566 IErMin= 2 ErrMin= 6.83D-04 + ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 7.44D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 + Coeff-Com: -0.847D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.841D-01 0.108D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.21D-05 MaxDP=8.22D-04 DE=-3.50D-04 OVMax= 5.75D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.337627686729 Delta-E= -0.000025510163 Rises=F Damp=F + DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337627686729 IErMin= 3 ErrMin= 2.79D-04 + ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 3.62D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 + Coeff-Com: -0.572D-01 0.498D+00 0.559D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.570D-01 0.497D+00 0.560D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=4.42D-04 DE=-2.55D-05 OVMax= 2.46D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.337633370766 Delta-E= -0.000005684037 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337633370766 IErMin= 4 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 2.44D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: 0.371D-03-0.134D+00 0.373D+00 0.760D+00 + Coeff-En: 0.000D+00 0.000D+00 0.247D-01 0.975D+00 + Coeff: 0.370D-03-0.134D+00 0.373D+00 0.760D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=2.55D-04 DE=-5.68D-06 OVMax= 1.82D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.337636478465 Delta-E= -0.000003107700 Rises=F Damp=F + DIIS: error= 7.64D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337636478465 IErMin= 5 ErrMin= 7.64D-05 + ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 9.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-01-0.189D+00 0.119D+00 0.443D+00 0.616D+00 + Coeff: 0.108D-01-0.189D+00 0.119D+00 0.443D+00 0.616D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=1.29D-04 DE=-3.11D-06 OVMax= 7.87D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.337637090127 Delta-E= -0.000000611661 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337637090127 IErMin= 6 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D-02-0.671D-01-0.215D-01 0.466D-01 0.280D+00 0.757D+00 + Coeff: 0.508D-02-0.671D-01-0.215D-01 0.466D-01 0.280D+00 0.757D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=5.59D-05 DE=-6.12D-07 OVMax= 3.53D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.337636492328 Delta-E= 0.000000597799 Rises=F Damp=F + DIIS: error= 7.72D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.337636492328 IErMin= 1 ErrMin= 7.72D-06 + ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-09 BMatP= 9.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=5.59D-05 DE= 5.98D-07 OVMax= 9.65D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.337636500721 Delta-E= -0.000000008393 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.337636500721 IErMin= 1 ErrMin= 7.72D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 9.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+00 0.446D+00 + Coeff: 0.554D+00 0.446D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=1.18D-05 DE=-8.39D-09 OVMax= 3.99D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.337636505495 Delta-E= -0.000000004774 Rises=F Damp=F + DIIS: error= 7.37D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.337636505495 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 9.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01 0.242D+00 0.731D+00 + Coeff: 0.271D-01 0.242D+00 0.731D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.82D-07 MaxDP=1.25D-05 DE=-4.77D-09 OVMax= 7.66D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.337636511174 Delta-E= -0.000000005679 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.337636511174 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 3.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D+00 0.296D-02 0.383D+00 0.780D+00 + Coeff: -0.166D+00 0.296D-02 0.383D+00 0.780D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.29D-07 MaxDP=1.53D-05 DE=-5.68D-09 OVMax= 9.29D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.337636517745 Delta-E= -0.000000006571 Rises=F Damp=F + DIIS: error= 7.49D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337636517745 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.553D-01-0.232D-01 0.274D-01 0.306D+00 0.745D+00 + Coeff: -0.553D-01-0.232D-01 0.274D-01 0.306D+00 0.745D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.48D-07 MaxDP=1.25D-05 DE=-6.57D-09 OVMax= 7.56D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.337636523036 Delta-E= -0.000000005292 Rises=F Damp=F + DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337636523036 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-01-0.233D-02-0.114D+00-0.182D+00 0.110D+00 0.114D+01 + Coeff: 0.440D-01-0.233D-02-0.114D+00-0.182D+00 0.110D+00 0.114D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.99D-05 DE=-5.29D-09 OVMax= 1.21D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.337636531479 Delta-E= -0.000000008442 Rises=F Damp=F + DIIS: error= 7.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337636531479 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-01 0.164D-01-0.723D-01-0.350D+00-0.625D+00 0.365D+00 + Coeff-Com: 0.160D+01 + Coeff: 0.661D-01 0.164D-01-0.723D-01-0.350D+00-0.625D+00 0.365D+00 + Coeff: 0.160D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.50D-06 MaxDP=4.19D-05 DE=-8.44D-09 OVMax= 2.53D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.337636549071 Delta-E= -0.000000017592 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337636549071 IErMin= 3 ErrMin= 7.37D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D+00-0.210D-02 0.762D+00 0.139D+01 0.411D+00-0.596D+01 + Coeff-Com: -0.211D+01 0.682D+01 + Coeff: -0.316D+00-0.210D-02 0.762D+00 0.139D+01 0.411D+00-0.596D+01 + Coeff: -0.211D+01 0.682D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.66D-05 MaxDP=2.77D-04 DE=-1.76D-08 OVMax= 1.67D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.337636663296 Delta-E= -0.000000114224 Rises=F Damp=F + DIIS: error= 7.15D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337636663296 IErMin= 9 ErrMin= 7.15D-06 + ErrMax= 7.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.13 CofMax= 10.00 Det=-1.33D-12 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.667D-02-0.664D-01 0.985D-01 0.259D+01 0.196D+01-0.713D+01 + Coeff-Com: -0.416D+01 0.771D+01 + Coeff: -0.667D-02-0.664D-01 0.985D-01 0.259D+01 0.196D+01-0.713D+01 + Coeff: -0.416D+01 0.771D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.85D-03 DE=-1.14D-07 OVMax= 1.12D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -186.337637325246 Delta-E= -0.000000661951 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337637325246 IErMin= 9 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02-0.756D-01-0.252D-01 0.242D+01 0.249D+01-0.720D+01 + Coeff-Com: -0.379D+01 0.701D+01 0.182D+00 + Coeff: -0.112D-02-0.756D-01-0.252D-01 0.242D+01 0.249D+01-0.720D+01 + Coeff: -0.379D+01 0.701D+01 0.182D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.86D-04 DE=-6.62D-07 OVMax= 1.13D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.337637382370 Delta-E= -0.000000057124 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 11 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337637382370 IErMin=10 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D-02-0.859D-01-0.400D-01 0.251D+01 0.257D+01-0.730D+01 + Coeff-Com: -0.403D+01 0.718D+01 0.456D+00-0.268D+00 + Coeff: -0.189D-02-0.859D-01-0.400D-01 0.251D+01 0.257D+01-0.730D+01 + Coeff: -0.403D+01 0.718D+01 0.456D+00-0.268D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.22D-07 MaxDP=3.70D-06 DE=-5.71D-08 OVMax= 2.23D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.337637383424 Delta-E= -0.000000001054 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 12 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.337637383424 IErMin=10 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 68.50 CofMax= 10.00 Det=-1.94D-13 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 65.80 CofMax= 10.00 Det=-1.98D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 65.67 CofMax= 10.00 Det=-2.28D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 60.44 CofMax= 10.00 Det=-2.56D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 57.22 CofMax= 10.00 Det=-3.52D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 53.11 CofMax= 10.00 Det=-3.72D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 52.97 CofMax= 10.00 Det=-3.73D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 48.82 CofMax= 10.00 Det=-3.83D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 29.13 CofMax= 10.00 Det=-1.52D-12 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 21.27 CofMax= 10.00 Det=-3.83D-12 + Coeff-Com: 0.213D+02-0.203D+02 + Coeff: 0.213D+02-0.203D+02 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.12D-06 MaxDP=6.86D-05 DE=-1.05D-09 OVMax= 4.11D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.337637363464 Delta-E= 0.000000019960 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 13 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.337637383424 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D+01-0.859D+01 0.590D+00 + Coeff: 0.900D+01-0.859D+01 0.590D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=4.99D-06 DE= 2.00D-08 OVMax= 3.04D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.337637364999 Delta-E= -0.000000001535 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 14 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.337637383424 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-10 BMatP= 9.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D+01-0.132D+01 0.312D+00 0.623D+00 + Coeff: 0.139D+01-0.132D+01 0.312D+00 0.623D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=7.73D-06 DE=-1.53D-09 OVMax= 4.68D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.337637367350 Delta-E= -0.000000002351 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.337637383424 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-10 BMatP= 9.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.870D+01 0.831D+01-0.395D+00 0.264D+00 0.152D+01 + Coeff: -0.870D+01 0.831D+01-0.395D+00 0.264D+00 0.152D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.38D-05 DE=-2.35D-09 OVMax= 1.44D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.337637374583 Delta-E= -0.000000007233 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.337637383424 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-10 BMatP= 9.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.59 CofMax= 10.00 Det=-3.95D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.100D+01 0.960D+00-0.120D+00 0.414D+00 0.748D+00 + Coeff: -0.100D+01 0.960D+00-0.120D+00 0.414D+00 0.748D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=6.52D-06 DE=-7.23D-09 OVMax= 3.95D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.337637376564 Delta-E= -0.000000001981 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.337637383424 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 9.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.617D+01-0.587D+01-0.280D+01-0.486D+01 0.266D+01 0.571D+01 + Coeff: 0.617D+01-0.587D+01-0.280D+01-0.486D+01 0.266D+01 0.571D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=2.31D-04 DE=-1.98D-09 OVMax= 1.40D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.337637445240 Delta-E= -0.000000068676 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337637445240 IErMin= 7 ErrMin= 5.17D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 9.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 19.66 CofMax= 10.00 Det=-7.79D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 21.89 CofMax= 10.00 Det=-7.96D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.80 CofMax= 10.00 Det=-8.54D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.505D+01-0.480D+01-0.513D+00 0.127D+01 + Coeff: 0.505D+01-0.480D+01-0.513D+00 0.127D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.56D-06 MaxDP=5.93D-05 DE=-6.87D-08 OVMax= 3.59D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.337637462420 Delta-E= -0.000000017180 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 19 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337637462420 IErMin= 5 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 8.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 27.29 CofMax= 10.00 Det=-9.04D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.936D+01 0.892D+01 0.575D+00 0.867D+00 + Coeff: -0.936D+01 0.892D+01 0.575D+00 0.867D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.64D-06 MaxDP=1.27D-04 DE=-1.72D-08 OVMax= 7.71D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.337637498622 Delta-E= -0.000000036201 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337637498622 IErMin= 5 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 8.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 32.11 CofMax= 10.00 Det=-1.05D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.356D-01-0.942D+00 0.489D+00 0.149D+01 + Coeff: -0.356D-01-0.942D+00 0.489D+00 0.149D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-3.62D-08 OVMax= 8.28D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.337637536586 Delta-E= -0.000000037965 Rises=F Damp=F + DIIS: error= 4.85D-06 at cycle 21 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.337637536586 IErMin= 5 ErrMin= 4.85D-06 + ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D+00-0.721D+01-0.250D+00 0.615D+01 0.245D+01 + Coeff: -0.139D+00-0.721D+01-0.250D+00 0.615D+01 0.245D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.82D-05 MaxDP=1.63D-03 DE=-3.80D-08 OVMax= 9.91D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.337637915254 Delta-E= -0.000000378668 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.337637915254 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D+01-0.697D+01-0.511D+00 0.584D+01 0.242D+01 0.139D+01 + Coeff: -0.116D+01-0.697D+01-0.511D+00 0.584D+01 0.242D+01 0.139D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=2.82D-03 DE=-3.79D-07 OVMax= 1.72D-02 + + Cycle 29 Pass 1 IDiag 1: + E= -186.337638232827 Delta-E= -0.000000317573 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.337638232827 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D+01-0.718D+01 0.219D+00 0.668D+01 0.224D+01 0.515D+00 + Coeff-Com: 0.329D+00 + Coeff: -0.180D+01-0.718D+01 0.219D+00 0.668D+01 0.224D+01 0.515D+00 + Coeff: 0.329D+00 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.54D-06 MaxDP=1.42D-04 DE=-3.18D-07 OVMax= 8.63D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.337638241472 Delta-E= -0.000000008645 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 24 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.337638241472 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.679D+00-0.628D+01 0.482D-01 0.484D+01 0.213D+01 0.488D+00 + Coeff-Com: -0.194D+01 0.239D+01 + Coeff: -0.679D+00-0.628D+01 0.482D-01 0.484D+01 0.213D+01 0.488D+00 + Coeff: -0.194D+01 0.239D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.55D-04 DE=-8.64D-09 OVMax= 1.55D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.337638251563 Delta-E= -0.000000010091 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 25 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.337638251563 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D+00-0.204D+01-0.344D+00 0.905D+00 0.948D+00 0.411D+00 + Coeff-Com: -0.179D+01 0.471D-01 0.245D+01 + Coeff: 0.412D+00-0.204D+01-0.344D+00 0.905D+00 0.948D+00 0.411D+00 + Coeff: -0.179D+01 0.471D-01 0.245D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=3.55D-04 DE=-1.01D-08 OVMax= 2.15D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.337638259694 Delta-E= -0.000000008131 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 26 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.337638259694 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.146D+00 0.133D+01-0.987D-01-0.621D+00-0.397D+00-0.159D+00 + Coeff-Com: 0.997D+00-0.987D+00-0.629D+00 0.171D+01 + Coeff: -0.146D+00 0.133D+01-0.987D-01-0.621D+00-0.397D+00-0.159D+00 + Coeff: 0.997D+00-0.987D+00-0.629D+00 0.171D+01 + Gap= 0.063 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=3.38D-05 DE=-8.13D-09 OVMax= 1.94D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.337638260 A.U. after 33 cycles + NFock= 32 Conv=0.20D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7281 S= 0.9064 + = 0.00000000000 + KE= 1.859197934107D+02 PE=-5.597977114919D+02 EE= 1.270820422855D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7281, after 0.7672 + Leave Link 502 at Thu Jul 27 13:00:39 2023, MaxMem= 1879048192 cpu: 20.3 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.337638259847 Grad=1.848D-05 Max rot= 0.0005 deg. + QCNR: CnvC1=1.85D-10 CnvC2=1.85D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=6.82D-07 Max=2.26D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.69D-07 Max=2.91D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-07 Max=2.68D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-07 Max=2.11D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=6.07D-08 Max=6.79D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-08 Max=8.54D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-08 Max=5.73D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.14D-08 Max=1.80D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.95D-09 Max=4.34D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=7.33D-10 Max=1.23D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-10 Max=4.73D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=4.38D-11 Max=4.83D-10 NDo= 1 + Linear equations converged to 1.848D-10 1.848D-09 after 11 iterations. + Angle between quadratic step and gradient= 84.65 degrees. + ILin= 1 X=0.000D+00 Y=-1.863376382598D+02 DE= 0.00D+00 F= -4.96D-10 + ILin= 2 X=1.000D+00 Y=-1.863376382601D+02 DE=-2.47D-10 + Iteration 2 EE= -186.337638260095 Delta-E= -0.000000000247 Grad=2.698D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.337638260 a.u. after 2 cycles + Convg = 0.2698D-06 13 Fock formations. + S**2 = 1.7281 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7281 S= 0.9064 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7281, after 0.7672 + Leave Link 508 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 11.6 elap: 1.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.06038482D-01-1.10084363D-01 4.83586047D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001885475 0.001162786 0.005464968 + 2 8 0.000613430 -0.001301547 0.006791651 + 3 1 -0.001740469 -0.000829730 -0.005774946 + 4 1 -0.000670811 0.000908556 -0.006555867 + 5 7 -0.000119893 0.000048769 0.000080153 + 6 1 0.000032270 0.000011167 -0.000005958 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006791651 RMS 0.003021375 + Leave Link 716 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011613439 RMS 0.003352826 + Search for a saddle point. + Step number 22 out of a maximum of 22 on scan point 2 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 13 14 15 + 16 17 18 19 20 + 21 22 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38611 + R2 0.00853 0.39468 + R3 0.04587 -0.00435 0.33493 + R4 -0.02126 0.00048 0.02873 0.01636 + R5 -0.00491 0.00021 0.00381 -0.00475 0.39491 + A1 0.09106 0.00785 0.00296 0.00214 0.00051 + A2 0.06988 0.00326 0.00318 0.00869 0.00111 + A3 0.00135 -0.00010 0.00352 0.00507 -0.00275 + A4 -0.00042 -0.00016 -0.00519 -0.01078 0.00446 + D1 0.01243 -0.00173 -0.01211 0.00222 -0.00001 + D2 0.00305 -0.00042 -0.00097 -0.00021 0.00029 + D3 0.00245 -0.00036 -0.00087 0.00150 -0.00033 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02656 0.19404 + A3 0.00020 0.00578 0.01938 + A4 -0.00095 0.00147 -0.01255 0.01334 + D1 -0.00554 -0.01033 0.00044 0.00021 0.03630 + D2 -0.00045 0.00343 0.00225 0.00086 -0.00157 + D3 0.00009 0.00292 0.00356 -0.00084 -0.00170 + D2 D3 + D2 0.00352 + D3 0.00232 0.00206 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00112 0.00032 0.00486 0.01066 0.03368 + Eigenvalues --- 0.17244 0.22756 0.32812 0.39436 0.39526 + Eigenvalues --- 0.472861000.00000 + Eigenvectors required to have negative eigenvalues: + A4 R4 D3 A3 D2 + 1 0.65734 0.47463 -0.42714 0.38455 -0.08141 + R1 A2 R3 A1 R5 + 1 0.04422 -0.04324 -0.04135 -0.01141 0.00176 + RFO step: Lambda0=3.107450171D-07 Lambda=-1.16631800D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01633649 RMS(Int)= 0.00071702 + Iteration 2 RMS(Cart)= 0.00101543 RMS(Int)= 0.00000179 + Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.63D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57601 -0.00003 0.00000 0.00100 0.00100 2.57701 + R2 1.94481 0.00000 0.00000 -0.00001 -0.00001 1.94479 + R3 1.84335 -0.00011 0.00000 -0.00081 -0.00081 1.84254 + R4 3.59941 -0.00001 0.00000 0.00962 0.00962 3.60903 + R5 1.96230 0.00002 0.00000 0.00005 0.00005 1.96235 + A1 1.76688 0.00001 0.00000 -0.00037 -0.00037 1.76651 + A2 1.83330 -0.00005 0.00000 -0.00137 -0.00137 1.83193 + A3 2.94592 -0.00004 0.00000 0.00797 0.00797 2.95389 + A4 2.65042 0.00005 0.00000 0.03514 0.03514 2.68555 + D1 -2.78508 -0.01161 0.00000 0.00000 0.00000 -2.78508 + D2 1.83981 -0.00007 0.00000 -0.12080 -0.12080 1.71901 + D3 -0.58691 0.00001 0.00000 0.13422 0.13422 -0.45269 + Item Value Threshold Converged? + Maximum Force 0.000110 0.000450 YES + RMS Force 0.000048 0.000300 YES + Maximum Displacement 0.026311 0.001800 NO + RMS Displacement 0.016878 0.001200 NO + Predicted change in Energy=-5.872612D-06 + Optimization stopped. + -- Number of steps exceeded, NStep= 22 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3637 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0291 -DE/DX = 0.0 ! + ! R3 R(2,4) 0.975 -DE/DX = -0.0001 ! + ! R4 R(4,5) 1.9098 -DE/DX = 0.0 ! + ! R5 R(5,6) 1.0384 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 101.2137 -DE/DX = 0.0 ! + ! A2 A(1,2,4) 104.9618 -DE/DX = 0.0 ! + ! A3 A(2,4,5) 169.2455 -DE/DX = 0.0 ! + ! A4 A(4,5,6) 153.8709 -DE/DX = 0.0001 ! + ! D1 D(3,1,2,4) -159.5736 -DE/DX = -0.0116 ! + ! D2 D(1,2,4,5) 98.492 -DE/DX = -0.0001 ! + ! D3 D(2,4,5,6) -25.9373 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Iteration 1 RMS(Cart)= 0.05667458 RMS(Int)= 0.00464123 + Iteration 2 RMS(Cart)= 0.00398327 RMS(Int)= 0.00000655 + Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847750 -1.560548 -0.030712 + 2 8 0 -0.674286 -2.206364 -0.286777 + 3 1 0 -2.410472 -2.321050 0.374394 + 4 1 0 0.011426 -1.515817 -0.226583 + 5 7 0 1.405797 -0.290298 0.222009 + 6 1 0 1.981496 0.265230 0.884047 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.363695 0.000000 + 3 H 1.029140 1.861355 0.000000 + 4 H 1.870000 0.975028 2.622053 0.000000 + 5 N 3.501852 2.873485 4.325630 1.909817 0.000000 + 6 H 4.339744 3.812189 5.122301 2.878681 1.038429 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.72D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.397084 -0.551604 -0.084242 + 2 8 0 0.709158 0.621522 0.016729 + 3 1 0 2.204454 -0.363290 0.525530 + 4 1 0 -0.224324 0.379069 -0.126470 + 5 7 0 -2.074042 -0.090025 -0.049688 + 6 1 0 -2.914686 -0.496549 0.404616 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.3598828 4.6080485 4.2045723 + Leave Link 202 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.4606038493 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999986 -0.004989 0.000527 0.001489 Ang= -0.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7279 S= 0.9064 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.291326217319 + Leave Link 401 at Thu Jul 27 13:00:42 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.333314373434 + DIIS: error= 3.25D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333314373434 IErMin= 1 ErrMin= 3.25D-03 + ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 4.84D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.696 Goal= None Shift= 0.000 + Gap= 0.743 Goal= None Shift= 0.000 + GapD= 0.696 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.06D-04 MaxDP=1.29D-02 OVMax= 3.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335498406557 Delta-E= -0.002184033123 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335498406557 IErMin= 2 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 4.84D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.820D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.810D-01 0.108D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.97D-04 MaxDP=2.52D-03 DE=-2.18D-03 OVMax= 1.53D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335656165338 Delta-E= -0.000157758781 Rises=F Damp=F + DIIS: error= 5.49D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335656165338 IErMin= 3 ErrMin= 5.49D-04 + ErrMax= 5.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-05 BMatP= 1.61D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 + Coeff-Com: -0.393D-01 0.314D+00 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.312D+00 0.727D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=8.00D-05 MaxDP=1.53D-03 DE=-1.58D-04 OVMax= 6.48D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335676354261 Delta-E= -0.000020188923 Rises=F Damp=F + DIIS: error= 4.19D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335676354261 IErMin= 4 ErrMin= 4.19D-04 + ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 5.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 + Coeff-Com: 0.557D-02-0.219D+00 0.565D+00 0.648D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.555D-02-0.218D+00 0.562D+00 0.650D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.80D-05 MaxDP=7.94D-04 DE=-2.02D-05 OVMax= 4.73D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335694819605 Delta-E= -0.000018465344 Rises=F Damp=F + DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694819605 IErMin= 5 ErrMin= 1.34D-04 + ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 5.64D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 + Coeff-Com: 0.107D-01-0.194D+00 0.209D+00 0.358D+00 0.616D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.107D-01-0.194D+00 0.209D+00 0.357D+00 0.617D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.57D-05 MaxDP=3.08D-04 DE=-1.85D-05 OVMax= 2.32D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335697597515 Delta-E= -0.000002777910 Rises=F Damp=F + DIIS: error= 5.02D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335697597515 IErMin= 6 ErrMin= 5.02D-05 + ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-07 BMatP= 6.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-02-0.365D-01-0.242D-01-0.421D-02 0.226D+00 0.836D+00 + Coeff: 0.319D-02-0.365D-01-0.242D-01-0.421D-02 0.226D+00 0.836D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.40D-05 MaxDP=1.89D-04 DE=-2.78D-06 OVMax= 1.26D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -186.335698191715 Delta-E= -0.000000594200 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335698191715 IErMin= 7 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 9.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-02 0.387D-01-0.444D-01-0.916D-01-0.101D+00 0.211D+00 + Coeff-Com: 0.989D+00 + Coeff: -0.172D-02 0.387D-01-0.444D-01-0.916D-01-0.101D+00 0.211D+00 + Coeff: 0.989D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=7.06D-06 MaxDP=9.45D-05 DE=-5.94D-07 OVMax= 5.96D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -186.335697892765 Delta-E= 0.000000298951 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335697892765 IErMin= 1 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 2.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=7.06D-06 MaxDP=9.45D-05 DE= 2.99D-07 OVMax= 1.33D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335697905542 Delta-E= -0.000000012777 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335697905542 IErMin= 1 ErrMin= 1.28D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 2.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D+00 0.471D+00 + Coeff: 0.529D+00 0.471D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=2.55D-05 DE=-1.28D-08 OVMax= 6.72D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335697917932 Delta-E= -0.000000012389 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335697917932 IErMin= 3 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 2.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+00 0.186D+00 0.649D+00 + Coeff: 0.166D+00 0.186D+00 0.649D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=8.13D-07 MaxDP=1.28D-05 DE=-1.24D-08 OVMax= 7.64D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335697925495 Delta-E= -0.000000007564 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335697925495 IErMin= 4 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 4.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D+00-0.160D+00 0.470D+00 0.901D+00 + Coeff: -0.211D+00-0.160D+00 0.470D+00 0.901D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=2.49D-05 DE=-7.56D-09 OVMax= 1.51D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335697939826 Delta-E= -0.000000014330 Rises=F Damp=F + DIIS: error= 9.97D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335697939826 IErMin= 4 ErrMin= 9.96D-06 + ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 3.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D+00-0.115D+00 0.137D+00 0.515D+00 0.602D+00 + Coeff: -0.140D+00-0.115D+00 0.137D+00 0.515D+00 0.602D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=9.27D-07 MaxDP=1.55D-05 DE=-1.43D-08 OVMax= 9.30D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335697948443 Delta-E= -0.000000008617 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335697948443 IErMin= 6 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 3.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.369D-01 0.276D-01-0.116D+00-0.139D+00 0.143D+00 0.105D+01 + Coeff: 0.369D-01 0.276D-01-0.116D+00-0.139D+00 0.143D+00 0.105D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.38D-05 DE=-8.62D-09 OVMax= 1.43D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335697961635 Delta-E= -0.000000013192 Rises=F Damp=F + DIIS: error= 9.93D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335697961635 IErMin= 7 ErrMin= 9.93D-06 + ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00 0.880D-01-0.578D-01-0.363D+00-0.737D+00-0.974D+00 + Coeff-Com: 0.294D+01 + Coeff: 0.101D+00 0.880D-01-0.578D-01-0.363D+00-0.737D+00-0.974D+00 + Coeff: 0.294D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.80D-06 MaxDP=8.05D-05 DE=-1.32D-08 OVMax= 4.85D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335698005984 Delta-E= -0.000000044350 Rises=F Damp=F + DIIS: error= 9.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335698005984 IErMin= 8 ErrMin= 9.86D-06 + ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D+00-0.431D+00 0.117D+01 0.195D+01 0.112D+01-0.549D+01 + Coeff-Com: -0.665D+01 0.988D+01 + Coeff: -0.542D+00-0.431D+00 0.117D+01 0.195D+01 0.112D+01-0.549D+01 + Coeff: -0.665D+01 0.988D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.16D-05 MaxDP=6.97D-04 DE=-4.43D-08 OVMax= 4.20D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335698375657 Delta-E= -0.000000369672 Rises=F Damp=F + DIIS: error= 9.16D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335698375657 IErMin= 9 ErrMin= 9.16D-06 + ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.607D+00-0.551D+00 0.746D+00 0.234D+01 0.285D+01-0.851D+00 + Coeff-Com: -0.954D+01 0.268D+01 0.394D+01 + Coeff: -0.607D+00-0.551D+00 0.746D+00 0.234D+01 0.285D+01-0.851D+00 + Coeff: -0.954D+01 0.268D+01 0.394D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.39D-04 MaxDP=2.31D-03 DE=-3.70D-07 OVMax= 1.40D-02 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335699411903 Delta-E= -0.000001036247 Rises=F Damp=F + DIIS: error= 7.63D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335699411903 IErMin=10 ErrMin= 7.63D-06 + ErrMax= 7.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 13.76 CofMax= 10.00 Det=-1.28D-12 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: -0.496D-01-0.310D+00 0.250D+00 0.165D+01 0.368D+01-0.480D+01 + Coeff-Com: -0.464D+01 0.544D+01-0.211D+00 + Coeff: -0.496D-01-0.310D+00 0.250D+00 0.165D+01 0.368D+01-0.480D+01 + Coeff: -0.464D+01 0.544D+01-0.211D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=3.07D-05 DE=-1.04D-06 OVMax= 1.85D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335699399692 Delta-E= 0.000000012211 Rises=F Damp=F + DIIS: error= 8.65D-06 at cycle 11 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -186.335699411903 IErMin= 9 ErrMin= 7.63D-06 + ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 21.52 CofMax= 10.00 Det=-5.06D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.89 CofMax= 10.00 Det=-5.58D-13 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.252D+00 0.962D+00 0.145D+01-0.358D+01-0.299D+01 0.518D+01 + Coeff-Com: -0.637D+00 0.360D+00 + Coeff: 0.252D+00 0.962D+00 0.145D+01-0.358D+01-0.299D+01 0.518D+01 + Coeff: -0.637D+00 0.360D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=2.24D-04 DE= 1.22D-08 OVMax= 1.36D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335699311783 Delta-E= 0.000000087909 Rises=F Damp=F + DIIS: error= 7.98D-06 at cycle 12 NSaved= 9. + NSaved= 9 IEnMin= 7 EnMin= -186.335699411903 IErMin= 7 ErrMin= 7.63D-06 + ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D+00 0.104D+01 0.135D+01-0.392D+01-0.302D+01 0.565D+01 + Coeff-Com: -0.107D+01 0.156D+01-0.929D+00 + Coeff: 0.333D+00 0.104D+01 0.135D+01-0.392D+01-0.302D+01 0.565D+01 + Coeff: -0.107D+01 0.156D+01-0.929D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.60D-06 MaxDP=5.99D-05 DE= 8.79D-08 OVMax= 3.64D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335699335439 Delta-E= -0.000000023655 Rises=F Damp=F + DIIS: error= 8.44D-06 at cycle 13 NSaved= 10. + NSaved=10 IEnMin= 7 EnMin= -186.335699411903 IErMin= 7 ErrMin= 7.63D-06 + ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 182.62 CofMax= 10.00 Det=-4.90D-14 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: 0.662D+00 0.135D+01-0.276D+01-0.290D+01 0.489D+01-0.486D+00 + Coeff-Com: 0.389D+00 0.169D+00-0.325D+00 + Coeff: 0.662D+00 0.135D+01-0.276D+01-0.290D+01 0.489D+01-0.486D+00 + Coeff: 0.389D+00 0.169D+00-0.325D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=9.17D-06 MaxDP=1.52D-04 DE=-2.37D-08 OVMax= 9.27D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335699274856 Delta-E= 0.000000060583 Rises=F Damp=F + DIIS: error= 7.16D-06 at cycle 14 NSaved= 10. + NSaved=10 IEnMin= 6 EnMin= -186.335699411903 IErMin=10 ErrMin= 7.16D-06 + ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 46.98 CofMax= 10.00 Det=-5.38D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 10.09 CofMax= 10.00 Det=-1.14D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.14 CofMax= 10.00 Det=-1.25D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.364D+01 0.508D+01-0.441D+00 0.391D+01-0.980D+01 0.339D+01 + Coeff-Com: 0.249D+01 + Coeff: -0.364D+01 0.508D+01-0.441D+00 0.391D+01-0.980D+01 0.339D+01 + Coeff: 0.249D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.35D-05 MaxDP=3.93D-04 DE= 6.06D-08 OVMax= 2.38D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335699429459 Delta-E= -0.000000154604 Rises=F Damp=F + DIIS: error= 6.80D-06 at cycle 15 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335699429459 IErMin= 8 ErrMin= 6.80D-06 + ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D+01 0.572D+01-0.212D+01 0.396D+01-0.713D+01 0.132D+01 + Coeff-Com: 0.245D+01 0.132D+01 + Coeff: -0.452D+01 0.572D+01-0.212D+01 0.396D+01-0.713D+01 0.132D+01 + Coeff: 0.245D+01 0.132D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.83D-05 MaxDP=9.67D-04 DE=-1.55D-07 OVMax= 5.89D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335699770796 Delta-E= -0.000000341337 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 16 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335699770796 IErMin= 8 ErrMin= 6.80D-06 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 33.33 CofMax= 10.00 Det=-5.40D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 17.91 CofMax= 10.00 Det=-6.45D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 17.54 CofMax= 10.00 Det=-6.59D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.311D+01-0.362D+01 0.174D+01-0.102D+01 0.112D+01-0.325D+00 + Coeff: 0.311D+01-0.362D+01 0.174D+01-0.102D+01 0.112D+01-0.325D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=8.50D-05 MaxDP=1.41D-03 DE=-3.41D-07 OVMax= 8.59D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335699254765 Delta-E= 0.000000516031 Rises=F Damp=F + DIIS: error= 7.25D-06 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.335699770796 IErMin= 5 ErrMin= 6.80D-06 + ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D+01 0.195D+01-0.903D+01 0.414D+01 0.106D+01-0.429D+00 + Coeff-Com: 0.865D+00 + Coeff: 0.244D+01 0.195D+01-0.903D+01 0.414D+01 0.106D+01-0.429D+00 + Coeff: 0.865D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=6.69D-05 MaxDP=1.11D-03 DE= 5.16D-07 OVMax= 6.75D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335699673858 Delta-E= -0.000000419093 Rises=F Damp=F + DIIS: error= 6.12D-06 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 6 EnMin= -186.335699770796 IErMin= 8 ErrMin= 6.12D-06 + ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 13.34 CofMax= 10.00 Det=-2.49D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.638D+00-0.151D+00 0.212D-01-0.187D+00 0.481D+00-0.209D+00 + Coeff-Com: 0.168D+01 + Coeff: -0.638D+00-0.151D+00 0.212D-01-0.187D+00 0.481D+00-0.209D+00 + Coeff: 0.168D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=6.37D-05 MaxDP=1.06D-03 DE=-4.19D-07 OVMax= 6.44D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335700008303 Delta-E= -0.000000334445 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 19 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335700008303 IErMin= 8 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D+01 0.197D+01 0.954D+00-0.287D+01 0.835D+00-0.109D+01 + Coeff-Com: 0.296D+01 0.114D+01 + Coeff: -0.289D+01 0.197D+01 0.954D+00-0.287D+01 0.835D+00-0.109D+01 + Coeff: 0.296D+01 0.114D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=3.22D-03 DE=-3.34D-07 OVMax= 1.98D-02 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335700630263 Delta-E= -0.000000621960 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 20 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335700630263 IErMin= 8 ErrMin= 5.12D-06 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+01 0.817D+00 0.498D+00-0.133D+01-0.334D-01-0.287D+00 + Coeff-Com: 0.210D+01 0.756D+00 0.413D+00 + Coeff: -0.193D+01 0.817D+00 0.498D+00-0.133D+01-0.334D-01-0.287D+00 + Coeff: 0.210D+01 0.756D+00 0.413D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=2.15D-04 DE=-6.22D-07 OVMax= 1.31D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335700616611 Delta-E= 0.000000013651 Rises=F Damp=F + DIIS: error= 1.10D-05 at cycle 21 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -186.335700630263 IErMin= 8 ErrMin= 5.12D-06 + ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.816D+00-0.870D+00 0.133D+00 0.386D+00 0.621D+00-0.706D-01 + Coeff-Com: -0.136D+01-0.453D+00-0.231D+01 0.411D+01 + Coeff: 0.816D+00-0.870D+00 0.133D+00 0.386D+00 0.621D+00-0.706D-01 + Coeff: -0.136D+01-0.453D+00-0.231D+01 0.411D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.35D-04 MaxDP=2.21D-03 DE= 1.37D-08 OVMax= 1.37D-02 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335700731520 Delta-E= -0.000000114908 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 22 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335700731520 IErMin= 8 ErrMin= 5.12D-06 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.636D+00-0.549D+00-0.146D+00 0.479D+00 0.315D+00 0.825D-01 + Coeff-Com: -0.863D+00-0.330D+00-0.198D+01 0.269D+01 0.665D+00 + Coeff: 0.636D+00-0.549D+00-0.146D+00 0.479D+00 0.315D+00 0.825D-01 + Coeff: -0.863D+00-0.330D+00-0.198D+01 0.269D+01 0.665D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=2.22D-04 DE=-1.15D-07 OVMax= 1.36D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335700739455 Delta-E= -0.000000007935 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 23 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335700739455 IErMin=12 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D+00 0.169D+00 0.391D-01-0.158D+00-0.570D-01-0.485D-01 + Coeff-Com: 0.222D+00 0.757D-01 0.395D+00-0.552D+00-0.375D+00 0.146D+01 + Coeff: -0.168D+00 0.169D+00 0.391D-01-0.158D+00-0.570D-01-0.485D-01 + Coeff: 0.222D+00 0.757D-01 0.395D+00-0.552D+00-0.375D+00 0.146D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=4.86D-05 DE=-7.94D-09 OVMax= 2.94D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335700739733 Delta-E= -0.000000000278 Rises=F Damp=F + DIIS: error= 5.48D-07 at cycle 24 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335700739733 IErMin=13 ErrMin= 5.48D-07 + ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.528D-01 0.403D-01 0.920D-02-0.299D-01-0.274D-01-0.213D-02 + Coeff-Com: 0.638D-01 0.250D-01 0.151D+00-0.202D+00-0.906D-01 0.525D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.528D-01 0.403D-01 0.920D-02-0.299D-01-0.274D-01-0.213D-02 + Coeff: 0.638D-01 0.250D-01 0.151D+00-0.202D+00-0.906D-01 0.525D-01 + Coeff: 0.106D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=7.90D-08 MaxDP=1.58D-06 DE=-2.78D-10 OVMax= 8.00D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335700739738 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 25 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.335700739738 IErMin=14 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-01-0.134D-01-0.233D-02 0.128D-01 0.139D-02 0.491D-02 + Coeff-Com: -0.147D-01-0.438D-02-0.124D-01 0.219D-01 0.275D-01-0.110D+00 + Coeff-Com: 0.106D+00 0.972D+00 + Coeff: 0.112D-01-0.134D-01-0.233D-02 0.128D-01 0.139D-02 0.491D-02 + Coeff: -0.147D-01-0.438D-02-0.124D-01 0.219D-01 0.275D-01-0.110D+00 + Coeff: 0.106D+00 0.972D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.70D-06 DE=-5.66D-12 OVMax= 1.04D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335700740 A.U. after 33 cycles + NFock= 32 Conv=0.10D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7290 S= 0.9068 + = 0.00000000000 + KE= 1.859234444504D+02 PE=-5.598114687755D+02 EE= 1.270917197360D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7290, after 0.7671 + Leave Link 502 at Thu Jul 27 13:00:44 2023, MaxMem= 1879048192 cpu: 20.0 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335700739739 Grad=4.008D-07 Max rot= 0.0000 deg. + QCNR: CnvC1=4.01D-12 CnvC2=4.01D-11 + LinEq1: Iter= 0 NonCon= 1 RMS=1.35D-08 Max=4.35D-07 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=5.87D-09 Max=7.78D-08 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=3.11D-09 Max=5.15D-08 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-09 Max=4.20D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.52D-09 Max=3.15D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-09 Max=1.99D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=7.99D-10 Max=7.87D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.16D-10 Max=3.31D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-11 Max=8.44D-10 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-11 Max=2.39D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-12 Max=7.46D-11 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-13 Max=9.40D-12 NDo= 1 + Linear equations converged to 4.008D-12 4.008D-11 after 11 iterations. + Angle between quadratic step and gradient= 87.60 degrees. + ILin= 1 X=0.000D+00 Y=-1.863357007397D+02 DE= 0.00D+00 F= -2.69D-13 + ILin= 2 X=1.000D+00 Y=-1.863357007397D+02 DE=-8.53D-14 + Iteration 2 EE= -186.335700739740 Delta-E= -0.000000000000 Grad=4.791D-09 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335700740 a.u. after 2 cycles + Convg = 0.4791D-08 13 Fock formations. + S**2 = 1.7290 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7290 S= 0.9068 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7290, after 0.7671 + Leave Link 508 at Thu Jul 27 13:00:46 2023, MaxMem= 1879048192 cpu: 10.8 elap: 1.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:46 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:46 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.51778664D-01-1.40070063D-01 5.32850922D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002266093 0.002653069 0.007363269 + 2 8 0.001698315 -0.002332938 0.009061041 + 3 1 -0.003493612 -0.001971621 -0.007482838 + 4 1 -0.000353573 0.001647355 -0.008896185 + 5 7 -0.000127811 0.000084783 -0.000116694 + 6 1 0.000010588 -0.000080647 0.000071407 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009061041 RMS 0.004156229 + Leave Link 716 at Thu Jul 27 13:00:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016136239 RMS 0.004692428 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38611 + R2 0.00853 0.39468 + R3 0.04587 -0.00435 0.33493 + R4 -0.02126 0.00048 0.02873 0.01636 + R5 -0.00491 0.00021 0.00381 -0.00475 0.39491 + A1 0.09106 0.00785 0.00296 0.00214 0.00051 + A2 0.06988 0.00326 0.00318 0.00869 0.00111 + A3 0.00135 -0.00010 0.00352 0.00507 -0.00275 + A4 -0.00042 -0.00016 -0.00519 -0.01078 0.00446 + D1 0.01243 -0.00173 -0.01211 0.00222 -0.00001 + D2 0.00305 -0.00042 -0.00097 -0.00021 0.00029 + D3 0.00245 -0.00036 -0.00087 0.00150 -0.00033 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02656 0.19404 + A3 0.00020 0.00578 0.01938 + A4 -0.00095 0.00147 -0.01255 0.01334 + D1 -0.00554 -0.01033 0.00044 0.00021 0.03630 + D2 -0.00045 0.00343 0.00225 0.00086 -0.00157 + D3 0.00009 0.00292 0.00356 -0.00084 -0.00170 + D2 D3 + D2 0.00352 + D3 0.00232 0.00206 + ITU= 0 + Eigenvalues --- -0.00112 0.00032 0.00486 0.01066 0.03368 + Eigenvalues --- 0.17244 0.22756 0.32812 0.39436 0.39526 + Eigenvalues --- 0.472861000.00000 + Eigenvectors required to have negative eigenvalues: + A4 R4 D3 A3 D2 + 1 0.65734 0.47463 -0.42714 0.38455 -0.08141 + R1 A2 R3 A1 R5 + 1 0.04422 -0.04324 -0.04135 -0.01141 0.00176 + RFO step: Lambda0=2.557977896D-05 Lambda=-1.00857679D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.431 + Iteration 1 RMS(Cart)= 0.02446319 RMS(Int)= 0.00146353 + Iteration 2 RMS(Cart)= 0.00152495 RMS(Int)= 0.00000540 + Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57701 0.00136 0.00000 0.00356 0.00356 2.58057 + R2 1.94479 0.00042 0.00000 0.00031 0.00031 1.94511 + R3 1.84254 0.00029 0.00000 -0.00222 -0.00222 1.84031 + R4 3.60903 -0.00009 0.00000 0.02700 0.02700 3.63603 + R5 1.96235 0.00001 0.00000 0.00013 0.00013 1.96247 + A1 1.76651 0.00116 0.00000 0.00073 0.00073 1.76724 + A2 1.83193 0.00060 0.00000 -0.00165 -0.00165 1.83028 + A3 2.95389 -0.00001 0.00000 0.02322 0.02322 2.97711 + A4 2.68555 -0.00015 0.00000 0.03444 0.03444 2.72000 + D1 -2.64546 -0.01614 0.00000 0.00000 0.00000 -2.64546 + D2 1.71901 0.00003 0.00000 0.01142 0.01142 1.73043 + D3 -0.45269 0.00006 0.00000 -0.04826 -0.04826 -0.50095 + Item Value Threshold Converged? + Maximum Force 0.001356 0.000450 NO + RMS Force 0.000591 0.000300 NO + Maximum Displacement 0.043068 0.001800 NO + RMS Displacement 0.025923 0.001200 NO + Predicted change in Energy= 5.292018D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.853626 -1.562076 -0.021536 + 2 8 0 -0.681576 -2.206815 -0.296154 + 3 1 0 -2.421626 -2.331337 0.359366 + 4 1 0 0.005715 -1.521841 -0.213532 + 5 7 0 1.413038 -0.289682 0.237476 + 6 1 0 2.004286 0.282904 0.870757 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.365579 0.000000 + 3 H 1.029307 1.863595 0.000000 + 4 H 1.869661 0.973850 2.622114 0.000000 + 5 N 3.515276 2.889215 4.346016 1.924105 0.000000 + 6 H 4.368481 3.843727 5.165702 2.902942 1.038496 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.66D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.400428 -0.554907 -0.081354 + 2 8 0 0.715919 0.622903 0.013595 + 3 1 0 2.217860 -0.360710 0.513259 + 4 1 0 -0.218654 0.379583 -0.111918 + 5 7 0 -2.083632 -0.088924 -0.044553 + 6 1 0 -2.944135 -0.495278 0.371242 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.2979354 4.5655712 4.1649039 + Leave Link 202 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3127048997 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000553 0.000050 0.000573 Ang= 0.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7292 S= 0.9068 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290645752516 + Leave Link 401 at Thu Jul 27 13:00:47 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335315253511 + DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335315253511 IErMin= 1 ErrMin= 2.19D-03 + ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-04 BMatP= 7.08D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= None Shift= 0.000 + Gap= 0.747 Goal= None Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=3.92D-03 OVMax= 1.14D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335653826163 Delta-E= -0.000338572652 Rises=F Damp=F + DIIS: error= 7.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335653826163 IErMin= 2 ErrMin= 7.41D-04 + ErrMax= 7.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 7.08D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.41D-03 + Coeff-Com: -0.810D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.804D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.79D-05 MaxDP=9.55D-04 DE=-3.39D-04 OVMax= 4.49D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335683087812 Delta-E= -0.000029261649 Rises=F Damp=F + DIIS: error= 2.70D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683087812 IErMin= 3 ErrMin= 2.70D-04 + ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 3.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 + Coeff-Com: -0.580D-01 0.486D+00 0.572D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.579D-01 0.484D+00 0.574D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.47D-05 MaxDP=4.15D-04 DE=-2.93D-05 OVMax= 2.18D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335689107887 Delta-E= -0.000006020075 Rises=F Damp=F + DIIS: error= 2.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335689107887 IErMin= 4 ErrMin= 2.08D-04 + ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.50D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 + Coeff-Com: -0.328D-02-0.139D+00 0.402D+00 0.741D+00 + Coeff-En: 0.000D+00 0.000D+00 0.260D-01 0.974D+00 + Coeff: -0.328D-02-0.139D+00 0.401D+00 0.741D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=2.83D-04 DE=-6.02D-06 OVMax= 1.62D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335692865582 Delta-E= -0.000003757695 Rises=F Damp=F + DIIS: error= 7.62D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692865582 IErMin= 5 ErrMin= 7.62D-05 + ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.12D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.192D+00 0.113D+00 0.407D+00 0.661D+00 + Coeff: 0.100D-01-0.192D+00 0.113D+00 0.407D+00 0.661D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.66D-04 DE=-3.76D-06 OVMax= 6.74D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335693525925 Delta-E= -0.000000660343 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693525925 IErMin= 6 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-02-0.651D-01-0.141D-01 0.576D-01 0.258D+00 0.759D+00 + Coeff: 0.493D-02-0.651D-01-0.141D-01 0.576D-01 0.258D+00 0.759D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.51D-06 MaxDP=4.46D-05 DE=-6.60D-07 OVMax= 2.75D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335693623309 Delta-E= -0.000000097384 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693623309 IErMin= 1 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.51D-06 MaxDP=4.46D-05 DE=-9.74D-08 OVMax= 7.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693626438 Delta-E= -0.000000003129 Rises=F Damp=F + DIIS: error= 9.19D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335693626438 IErMin= 1 ErrMin= 5.26D-06 + ErrMax= 9.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D+00 0.445D+00 + Coeff: 0.555D+00 0.445D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=8.33D-07 MaxDP=1.92D-05 DE=-3.13D-09 OVMax= 3.99D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693631885 Delta-E= -0.000000005446 Rises=F Damp=F + DIIS: error= 2.92D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693631885 IErMin= 3 ErrMin= 2.92D-06 + ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00 0.216D+00 0.655D+00 + Coeff: 0.129D+00 0.216D+00 0.655D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=4.83D-06 DE=-5.45D-09 OVMax= 2.38D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693633102 Delta-E= -0.000000001218 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693633102 IErMin= 3 ErrMin= 2.92D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D+00-0.744D-01 0.460D+00 0.838D+00 + Coeff: -0.224D+00-0.744D-01 0.460D+00 0.838D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.23D-07 MaxDP=7.02D-06 DE=-1.22D-09 OVMax= 4.06D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693634531 Delta-E= -0.000000001429 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693634531 IErMin= 5 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-01-0.337D-01 0.739D-01 0.280D+00 0.756D+00 + Coeff: -0.760D-01-0.337D-01 0.739D-01 0.280D+00 0.756D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.81D-07 MaxDP=4.63D-06 DE=-1.43D-09 OVMax= 2.72D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693635265 Delta-E= -0.000000000733 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693635265 IErMin= 6 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-01 0.876D-02-0.838D-01-0.103D+00 0.203D+00 0.948D+00 + Coeff: 0.270D-01 0.876D-02-0.838D-01-0.103D+00 0.203D+00 0.948D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=5.93D-06 DE=-7.33D-10 OVMax= 3.64D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693636215 Delta-E= -0.000000000951 Rises=F Damp=F + DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693636215 IErMin= 7 ErrMin= 2.82D-06 + ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 2.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-01 0.865D-02-0.443D-01-0.900D-01-0.961D-01 0.270D+00 + Coeff-Com: 0.929D+00 + Coeff: 0.229D-01 0.865D-02-0.443D-01-0.900D-01-0.961D-01 0.270D+00 + Coeff: 0.929D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.76D-07 MaxDP=6.26D-06 DE=-9.51D-10 OVMax= 3.80D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693637201 Delta-E= -0.000000000986 Rises=F Damp=F + DIIS: error= 2.81D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693637201 IErMin= 8 ErrMin= 2.81D-06 + ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-01-0.172D-01 0.106D+00 0.175D+00 0.181D-01-0.849D+00 + Coeff-Com: -0.927D+00 0.254D+01 + Coeff: -0.466D-01-0.172D-01 0.106D+00 0.175D+00 0.181D-01-0.849D+00 + Coeff: -0.927D+00 0.254D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=9.79D-07 MaxDP=1.63D-05 DE=-9.86D-10 OVMax= 9.90D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693639757 Delta-E= -0.000000002557 Rises=F Damp=F + DIIS: error= 2.80D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693639757 IErMin= 9 ErrMin= 2.80D-06 + ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 2.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.70 CofMax= 10.00 Det=-7.89D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 13.64 CofMax= 10.00 Det=-9.37D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.63 CofMax= 10.00 Det=-9.39D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.06 CofMax= 10.00 Det=-1.23D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.98 CofMax= 10.00 Det=-1.26D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.235D+00-0.961D+00-0.441D+01 0.614D+01 + Coeff: 0.235D+00-0.961D+00-0.441D+01 0.614D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=9.18D-05 DE=-2.56D-09 OVMax= 5.58D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335693653943 Delta-E= -0.000000014186 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 10 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693653943 IErMin= 5 ErrMin= 2.72D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.42D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.87 CofMax= 10.00 Det=-1.46D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.121D+01-0.650D+01 0.731D+01 0.140D+01 + Coeff: -0.121D+01-0.650D+01 0.731D+01 0.140D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.75D-04 DE=-1.42D-08 OVMax= 1.06D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693679870 Delta-E= -0.000000025927 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693679870 IErMin= 5 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D+01-0.420D+01-0.339D+01 0.295D+01 0.237D+01 + Coeff: 0.327D+01-0.420D+01-0.339D+01 0.295D+01 0.237D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.81D-05 MaxDP=6.33D-04 DE=-2.59D-08 OVMax= 3.86D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693761837 Delta-E= -0.000000081967 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693761837 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D+01 0.308D-01-0.664D+01 0.179D+01 0.196D+01 0.743D+00 + Coeff: 0.312D+01 0.308D-01-0.664D+01 0.179D+01 0.196D+01 0.743D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=3.87D-04 DE=-8.20D-08 OVMax= 2.36D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335693802704 Delta-E= -0.000000040867 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693802704 IErMin= 7 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D+01 0.283D-01-0.675D+01 0.181D+01 0.199D+01 0.765D+00 + Coeff-Com: -0.202D-01 + Coeff: 0.319D+01 0.283D-01-0.675D+01 0.181D+01 0.199D+01 0.765D+00 + Coeff: -0.202D-01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.57D-08 MaxDP=2.63D-07 DE=-4.09D-08 OVMax= 1.59D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335693802728 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 14 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693802728 IErMin= 8 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 167.29 CofMax= 10.00 Det=-4.64D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 169.51 CofMax= 10.00 Det=-4.71D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 168.17 CofMax= 10.00 Det=-4.74D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 168.00 CofMax= 10.00 Det=-5.15D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 156.24 CofMax= 10.00 Det=-5.48D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 148.29 CofMax= 10.00 Det=-6.13D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 46.17 CofMax= 10.00 Det=-3.22D-14 + Coeff-Com: 0.462D+02-0.452D+02 + Coeff: 0.462D+02-0.452D+02 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.44D-07 MaxDP=9.05D-06 DE=-2.38D-11 OVMax= 5.36D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335693801909 Delta-E= 0.000000000819 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335693802728 IErMin= 2 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.81D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 35.61 CofMax= 10.00 Det=-2.75D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.291D+00 0.709D+00 + Coeff: 0.291D+00 0.709D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.53D-07 MaxDP=5.86D-06 DE= 8.19D-10 OVMax= 3.51D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335693802457 Delta-E= -0.000000000549 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.335693802728 IErMin= 1 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-01 0.625D+00 0.429D+00 + Coeff: -0.541D-01 0.625D+00 0.429D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.40D-08 MaxDP=6.64D-07 DE=-5.49D-10 OVMax= 3.44D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335693802421 Delta-E= 0.000000000036 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 17 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335693802728 IErMin= 1 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-11 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-01 0.244D+00 0.189D+00 0.593D+00 + Coeff: -0.262D-01 0.244D+00 0.189D+00 0.593D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=1.95D-06 DE= 3.60D-11 OVMax= 1.19D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335693802610 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.335693802728 IErMin= 1 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 9.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-01-0.739D+00-0.478D+00-0.128D+00 0.229D+01 + Coeff: 0.547D-01-0.739D+00-0.478D+00-0.128D+00 0.229D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.71D-07 MaxDP=9.48D-06 DE=-1.88D-10 OVMax= 5.78D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335693803521 Delta-E= -0.000000000911 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693803521 IErMin= 6 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-11 BMatP= 9.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.635D-01-0.345D+00-0.246D+00-0.634D+00 0.537D+00 0.163D+01 + Coeff: 0.635D-01-0.345D+00-0.246D+00-0.634D+00 0.537D+00 0.163D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.98D-07 MaxDP=1.32D-05 DE=-9.11D-10 OVMax= 8.07D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335693804788 Delta-E= -0.000000001267 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693804788 IErMin= 7 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-11 BMatP= 9.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 16.24 CofMax= 10.00 Det=-1.85D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.252D-01-0.751D-01-0.856D+00-0.102D+01 0.729D+00 0.220D+01 + Coeff: 0.252D-01-0.751D-01-0.856D+00-0.102D+01 0.729D+00 0.220D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=3.89D-05 DE=-1.27D-09 OVMax= 2.38D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335693808470 Delta-E= -0.000000003682 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693808470 IErMin= 7 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 8.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 28.76 CofMax= 10.00 Det=-2.55D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.06 CofMax= 10.00 Det=-8.71D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.02 CofMax= 10.00 Det=-8.72D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.798D-01-0.478D+01 0.149D+01 0.421D+01 + Coeff: 0.798D-01-0.478D+01 0.149D+01 0.421D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.89D-04 DE=-3.68D-09 OVMax= 1.16D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335693825358 Delta-E= -0.000000016888 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 22 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693825358 IErMin= 5 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 8.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+00 0.941D+00-0.247D+01-0.449D+00 0.311D+01 + Coeff: -0.126D+00 0.941D+00-0.247D+01-0.449D+00 0.311D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.75D-05 MaxDP=4.54D-04 DE=-1.69D-08 OVMax= 2.78D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335693859036 Delta-E= -0.000000033678 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 23 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693859036 IErMin= 6 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 7.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 15.58 CofMax= 10.00 Det=-1.69D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.773D+01-0.686D+01-0.390D+01 0.314D+01 0.889D+00 + Coeff: 0.773D+01-0.686D+01-0.390D+01 0.314D+01 0.889D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=3.86D-04 DE=-3.37D-08 OVMax= 2.37D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335693879993 Delta-E= -0.000000020957 Rises=F Damp=F + DIIS: error= 7.94D-07 at cycle 24 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693879993 IErMin= 6 ErrMin= 7.94D-07 + ErrMax= 7.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 7.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.759D+01-0.677D+01-0.378D+01 0.307D+01 0.869D+00 0.206D-01 + Coeff: 0.759D+01-0.677D+01-0.378D+01 0.307D+01 0.869D+00 0.206D-01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.79D-09 MaxDP=9.65D-08 DE=-2.10D-08 OVMax= 5.71D-07 + + SCF Done: E(UB3LYP) = -186.335693880 A.U. after 30 cycles + NFock= 30 Conv=0.58D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7333 S= 0.9083 + = 0.00000000000 + KE= 1.859219068634D+02 PE=-5.595243431537D+02 EE= 1.269540375107D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7333, after 0.7674 + Leave Link 502 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 18.8 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.75542581D-01-1.38396241D-01 5.10931280D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002822056 0.002275823 0.007357754 + 2 8 0.000603561 -0.002782769 0.009171405 + 3 1 -0.003224006 -0.001763023 -0.007651127 + 4 1 -0.000052097 0.002292930 -0.008869788 + 5 7 -0.000169705 0.000010878 -0.000038062 + 6 1 0.000020191 -0.000033839 0.000029818 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009171405 RMS 0.004186692 + Leave Link 716 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016169255 RMS 0.004681152 + Search for a saddle point. + Step number 2 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38656 + R2 0.00852 0.39468 + R3 0.04513 -0.00434 0.33593 + R4 -0.01987 0.00033 0.02571 0.01705 + R5 -0.00491 0.00021 0.00380 -0.00479 0.39491 + A1 0.09107 0.00784 0.00291 0.00203 0.00051 + A2 0.06970 0.00326 0.00349 0.00816 0.00111 + A3 0.00252 -0.00023 0.00096 0.00549 -0.00278 + A4 0.00120 -0.00035 -0.00886 -0.01065 0.00441 + D1 0.01221 -0.00173 -0.01184 0.00115 -0.00001 + D2 0.00363 -0.00049 -0.00224 0.00005 0.00028 + D3 0.00011 -0.00010 0.00434 0.00101 -0.00027 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02656 0.19411 + A3 0.00010 0.00535 0.01960 + A4 -0.00110 0.00086 -0.01264 0.01260 + D1 -0.00556 -0.01023 -0.00047 -0.00110 0.03637 + D2 -0.00050 0.00321 0.00240 0.00088 -0.00202 + D3 0.00030 0.00380 0.00343 -0.00018 0.00017 + D2 D3 + D2 0.00362 + D3 0.00217 0.00166 + ITU= 0 0 + Eigenvalues --- -0.00083 0.00020 0.00495 0.01079 0.03383 + Eigenvalues --- 0.17251 0.22760 0.32885 0.39437 0.39526 + Eigenvalues --- 0.472871000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D3 A3 R4 D2 + 1 0.64928 -0.53378 0.41912 0.32670 -0.10131 + A2 R1 R3 A1 R5 + 1 -0.02204 0.01848 -0.00507 -0.00344 -0.00028 + RFO step: Lambda0=1.485693315D-05 Lambda=-1.17814114D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.817 + Iteration 1 RMS(Cart)= 0.02523238 RMS(Int)= 0.00367466 + Iteration 2 RMS(Cart)= 0.00466872 RMS(Int)= 0.00003932 + Iteration 3 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.28D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58057 0.00053 0.00000 -0.00151 -0.00151 2.57906 + R2 1.94511 0.00027 0.00000 0.00065 0.00065 1.94576 + R3 1.84031 0.00070 0.00000 0.00501 0.00501 1.84532 + R4 3.63603 -0.00013 0.00000 -0.00138 -0.00138 3.63465 + R5 1.96247 0.00001 0.00000 -0.00029 -0.00029 1.96218 + A1 1.76724 0.00068 0.00000 0.00252 0.00252 1.76977 + A2 1.83028 0.00043 0.00000 0.00283 0.00283 1.83311 + A3 2.97711 -0.00004 0.00000 0.03623 0.03623 3.01334 + A4 2.72000 -0.00005 0.00000 0.02963 0.02963 2.74963 + D1 -2.64546 -0.01617 0.00000 0.00000 0.00000 -2.64546 + D2 1.73043 -0.00001 0.00000 0.05976 0.05976 1.79019 + D3 -0.50095 0.00003 0.00000 -0.15146 -0.15146 -0.65241 + Item Value Threshold Converged? + Maximum Force 0.000701 0.000450 NO + RMS Force 0.000371 0.000300 NO + Maximum Displacement 0.042801 0.001800 NO + RMS Displacement 0.029670 0.001200 NO + Predicted change in Energy= 1.470228D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.858247 -1.563247 -0.006906 + 2 8 0 -0.688737 -2.199903 -0.306139 + 3 1 0 -2.433120 -2.344913 0.337621 + 4 1 0 0.005042 -1.522454 -0.190883 + 5 7 0 1.421749 -0.298770 0.250608 + 6 1 0 2.019525 0.300440 0.852077 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.364781 0.000000 + 3 H 1.029650 1.865027 0.000000 + 4 H 1.872795 0.976500 2.626859 0.000000 + 5 N 3.524711 2.894551 4.365121 1.923376 0.000000 + 6 H 4.387288 3.863659 5.204671 2.910128 1.038341 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.42D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.404249 -0.555299 -0.077499 + 2 8 0 0.717726 0.621018 0.009610 + 3 1 0 2.235837 -0.348364 0.493307 + 4 1 0 -0.221809 0.373766 -0.088838 + 5 7 0 -2.088819 -0.085691 -0.038336 + 6 1 0 -2.963848 -0.506612 0.329499 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.7194920 4.5398488 4.1427208 + Leave Link 202 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2553257905 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000308 -0.000032 -0.000006 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7335 S= 0.9084 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290809196883 + Leave Link 401 at Thu Jul 27 13:00:51 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335051483811 + DIIS: error= 2.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335051483811 IErMin= 1 ErrMin= 2.60D-03 + ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= None Shift= 0.000 + Gap= 0.745 Goal= None Shift= 0.000 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.39D-04 MaxDP=4.95D-03 OVMax= 1.39D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335617664992 Delta-E= -0.000566181181 Rises=F Damp=F + DIIS: error= 8.92D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335617664992 IErMin= 2 ErrMin= 8.92D-04 + ErrMax= 8.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.23D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03 + Coeff-Com: -0.846D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.838D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.30D-05 MaxDP=1.14D-03 DE=-5.66D-04 OVMax= 6.35D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335666678581 Delta-E= -0.000049013589 Rises=F Damp=F + DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335666678581 IErMin= 3 ErrMin= 2.90D-04 + ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 5.48D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 + Coeff-Com: -0.468D-01 0.355D+00 0.692D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.467D-01 0.354D+00 0.692D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.94D-05 MaxDP=5.63D-04 DE=-4.90D-05 OVMax= 2.32D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335672715472 Delta-E= -0.000006036891 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335672715472 IErMin= 4 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.27D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.424D-02-0.207D+00 0.560D+00 0.642D+00 + Coeff-En: 0.000D+00 0.000D+00 0.834D-01 0.917D+00 + Coeff: 0.423D-02-0.206D+00 0.559D+00 0.643D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.94D-05 MaxDP=3.43D-04 DE=-6.04D-06 OVMax= 2.04D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335679211691 Delta-E= -0.000006496219 Rises=F Damp=F + DIIS: error= 7.02D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335679211691 IErMin= 5 ErrMin= 7.02D-05 + ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.24D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.925D-02-0.157D+00 0.877D-01 0.225D+00 0.836D+00 + Coeff: 0.925D-02-0.157D+00 0.877D-01 0.225D+00 0.836D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=1.49D-04 DE=-6.50D-06 OVMax= 9.09D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335679871688 Delta-E= -0.000000659997 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335679871688 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-02-0.406D-01-0.223D-01 0.870D-02 0.311D+00 0.739D+00 + Coeff: 0.331D-02-0.406D-01-0.223D-01 0.870D-02 0.311D+00 0.739D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=4.51D-05 DE=-6.60D-07 OVMax= 2.48D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335680263828 Delta-E= -0.000000392140 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335680263828 IErMin= 1 ErrMin= 5.19D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=4.51D-05 DE=-3.92D-07 OVMax= 9.30D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335680269989 Delta-E= -0.000000006161 Rises=F Damp=F + DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335680269989 IErMin= 2 ErrMin= 4.97D-06 + ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00 0.532D+00 + Coeff: 0.468D+00 0.532D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=1.24D-05 DE=-6.16D-09 OVMax= 2.68D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335680272875 Delta-E= -0.000000002886 Rises=F Damp=F + DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335680272875 IErMin= 3 ErrMin= 1.83D-06 + ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D+00-0.320D-01 0.126D+01 + Coeff: -0.232D+00-0.320D-01 0.126D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=7.66D-06 DE=-2.89D-09 OVMax= 5.04D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335680274122 Delta-E= -0.000000001247 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335680274122 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 9.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D+00-0.890D-01 0.569D+00 0.681D+00 + Coeff: -0.161D+00-0.890D-01 0.569D+00 0.681D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=2.91D-06 DE=-1.25D-09 OVMax= 1.63D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335680274475 Delta-E= -0.000000000353 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335680274475 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 3.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-01-0.293D-01 0.278D-01 0.281D+00 0.741D+00 + Coeff: -0.210D-01-0.293D-01 0.278D-01 0.281D+00 0.741D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=2.66D-06 DE=-3.53D-10 OVMax= 1.58D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335680274730 Delta-E= -0.000000000254 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335680274730 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-01-0.378D-03-0.120D+00 0.269D-01 0.493D+00 0.578D+00 + Coeff: 0.219D-01-0.378D-03-0.120D+00 0.269D-01 0.493D+00 0.578D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.47D-06 DE=-2.54D-10 OVMax= 1.47D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335680274957 Delta-E= -0.000000000228 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335680274957 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 1.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-01 0.117D-01-0.891D-01-0.101D+00 0.161D-02 0.316D+00 + Coeff-Com: 0.838D+00 + Coeff: 0.228D-01 0.117D-01-0.891D-01-0.101D+00 0.161D-02 0.316D+00 + Coeff: 0.838D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=3.62D-06 DE=-2.28D-10 OVMax= 2.15D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335680275280 Delta-E= -0.000000000323 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335680275280 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-11 BMatP= 8.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.927D-02-0.238D-02 0.414D-01 0.325D-01-0.593D-01-0.168D+00 + Coeff-Com: -0.253D+00 0.142D+01 + Coeff: -0.927D-02-0.238D-02 0.414D-01 0.325D-01-0.593D-01-0.168D+00 + Coeff: -0.253D+00 0.142D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=4.71D-06 DE=-3.23D-10 OVMax= 2.83D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335680275702 Delta-E= -0.000000000422 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335680275702 IErMin= 4 ErrMin= 1.61D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 8.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01-0.155D-01 0.356D-01 0.101D+00 0.177D+00-0.125D+00 + Coeff-Com: -0.900D+00-0.618D+01 0.792D+01 + Coeff: -0.138D-01-0.155D-01 0.356D-01 0.101D+00 0.177D+00-0.125D+00 + Coeff: -0.900D+00-0.618D+01 0.792D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=3.69D-05 DE=-4.22D-10 OVMax= 2.22D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335680278975 Delta-E= -0.000000003273 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335680278975 IErMin=10 ErrMin= 1.59D-06 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 8.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 22.04 CofMax= 10.00 Det=-1.59D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 15.89 CofMax= 10.00 Det=-1.98D-14 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.471D-03 0.165D-01 0.245D+00 0.922D-01-0.468D+00-0.820D+01 + Coeff-Com: 0.362D+01 0.569D+01 + Coeff: 0.471D-03 0.165D-01 0.245D+00 0.922D-01-0.468D+00-0.820D+01 + Coeff: 0.362D+01 0.569D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.27D-05 MaxDP=2.14D-04 DE=-3.27D-09 OVMax= 1.28D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335680296836 Delta-E= -0.000000017861 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 11 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335680296836 IErMin= 9 ErrMin= 1.43D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 7.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 13.15 CofMax= 10.00 Det=-2.79D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.29 CofMax= 10.00 Det=-2.80D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.47 CofMax= 10.00 Det=-2.81D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.51 CofMax= 10.00 Det=-3.08D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.50 CofMax= 10.00 Det=-3.08D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 13.03 CofMax= 10.00 Det=-3.54D-14 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.584D+01 0.368D+01 0.316D+01 + Coeff: -0.584D+01 0.368D+01 0.316D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.04D-05 MaxDP=6.82D-04 DE=-1.79D-08 OVMax= 4.09D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335680341180 Delta-E= -0.000000044344 Rises=F Damp=F + DIIS: error= 9.24D-07 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335680341180 IErMin= 4 ErrMin= 9.24D-07 + ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-11 BMatP= 6.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D+01 0.294D+01 0.278D+01 0.228D+00 + Coeff: -0.494D+01 0.294D+01 0.278D+01 0.228D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=8.82D-05 DE=-4.43D-08 OVMax= 5.28D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335680345531 Delta-E= -0.000000004351 Rises=F Damp=F + DIIS: error= 8.69D-07 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335680345531 IErMin= 5 ErrMin= 8.69D-07 + ErrMax= 8.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 6.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D+01 0.272D+01 0.233D+01-0.401D+00 0.706D+00 + Coeff: -0.435D+01 0.272D+01 0.233D+01-0.401D+00 0.706D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.16D-07 MaxDP=1.21D-05 DE=-4.35D-09 OVMax= 7.25D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335680346108 Delta-E= -0.000000000577 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335680346108 IErMin= 6 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 6.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.566D+00 0.552D+00-0.710D+00-0.349D+01-0.380D+01 0.901D+01 + Coeff: -0.566D+00 0.552D+00-0.710D+00-0.349D+01-0.380D+01 0.901D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.84D-05 MaxDP=9.89D-04 DE=-5.77D-10 OVMax= 5.91D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335680372522 Delta-E= -0.000000026415 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335680372522 IErMin= 6 ErrMin= 8.51D-07 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D+01 0.292D+01 0.736D+00-0.196D+01-0.715D+01 0.950D+01 + Coeff-Com: 0.572D+00 + Coeff: -0.362D+01 0.292D+01 0.736D+00-0.196D+01-0.715D+01 0.950D+01 + Coeff: 0.572D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.94D-06 MaxDP=1.18D-04 DE=-2.64D-08 OVMax= 7.02D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335680373053 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335680373053 IErMin= 6 ErrMin= 8.51D-07 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.441D+01 0.355D+01 0.124D+01-0.122D+01-0.729D+01 0.833D+01 + Coeff-Com: 0.438D+00 0.369D+00 + Coeff: -0.441D+01 0.355D+01 0.124D+01-0.122D+01-0.729D+01 0.833D+01 + Coeff: 0.438D+00 0.369D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.73D-08 MaxDP=1.63D-06 DE=-5.31D-10 OVMax= 8.77D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335680373078 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 9.80D-07 at cycle 17 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335680373078 IErMin= 6 ErrMin= 8.51D-07 + ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D+01 0.181D+01 0.101D+01 0.174D+00-0.334D+01 0.256D+01 + Coeff-Com: -0.620D-01-0.355D+00 0.156D+01 + Coeff: -0.236D+01 0.181D+01 0.101D+01 0.174D+00-0.334D+01 0.256D+01 + Coeff: -0.620D-01-0.355D+00 0.156D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=2.78D-05 DE=-2.49D-11 OVMax= 1.65D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335680373136 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 2.09D-08 at cycle 18 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335680373136 IErMin=10 ErrMin= 2.09D-08 + ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D+00-0.479D+00-0.721D-01 0.170D+00 0.567D+00-0.711D+00 + Coeff-Com: -0.143D+00-0.374D+00 0.735D+00 0.801D+00 + Coeff: 0.507D+00-0.479D+00-0.721D-01 0.170D+00 0.567D+00-0.711D+00 + Coeff: -0.143D+00-0.374D+00 0.735D+00 0.801D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.79D-05 DE=-5.85D-11 OVMax= 1.07D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335680373144 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 3.16D-08 at cycle 19 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335680373144 IErMin=10 ErrMin= 2.09D-08 + ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-14 BMatP= 2.28D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.523D+00-0.439D+00-0.169D+00 0.351D-01 0.706D+00-0.638D+00 + Coeff-Com: -0.350D-01 0.276D-01-0.123D+00 0.484D-01 0.106D+01 + Coeff: 0.523D+00-0.439D+00-0.169D+00 0.351D-01 0.706D+00-0.638D+00 + Coeff: -0.350D-01 0.276D-01-0.123D+00 0.484D-01 0.106D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=3.57D-06 DE=-7.76D-12 OVMax= 2.13D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335680373144 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.23D-09 at cycle 20 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -186.335680373144 IErMin=12 ErrMin= 8.23D-09 + ErrMax= 8.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-15 BMatP= 7.40D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+00 0.108D+00 0.416D-01-0.971D-02-0.170D+00 0.152D+00 + Coeff-Com: 0.158D-01 0.269D-01-0.216D-01-0.654D-01-0.164D+00 0.121D+01 + Coeff: -0.126D+00 0.108D+00 0.416D-01-0.971D-02-0.170D+00 0.152D+00 + Coeff: 0.158D-01 0.269D-01-0.216D-01-0.654D-01-0.164D+00 0.121D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=2.60D-06 DE= 1.99D-13 OVMax= 1.55D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335680373144 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.02D-08 at cycle 21 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -186.335680373144 IErMin=12 ErrMin= 8.23D-09 + ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-15 BMatP= 4.72D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-01 0.402D-01 0.161D-01-0.589D-02-0.710D-01 0.679D-01 + Coeff-Com: 0.616D-02 0.151D-01-0.883D-02-0.180D-01-0.726D-01 0.725D-01 + Coeff-Com: 0.101D+01 + Coeff: -0.487D-01 0.402D-01 0.161D-01-0.589D-02-0.710D-01 0.679D-01 + Coeff: 0.616D-02 0.151D-01-0.883D-02-0.180D-01-0.726D-01 0.725D-01 + Coeff: 0.101D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=6.53D-08 DE=-1.71D-13 OVMax= 3.66D-07 + + SCF Done: E(UB3LYP) = -186.335680373 A.U. after 27 cycles + NFock= 27 Conv=0.38D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7349 S= 0.9089 + = 0.00000000000 + KE= 1.859180823175D+02 PE=-5.594141421376D+02 EE= 1.269050536564D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7349, after 0.7674 + Leave Link 502 at Thu Jul 27 13:00:53 2023, MaxMem= 1879048192 cpu: 16.4 elap: 2.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:53 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:53 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:53 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.93153809D-01-1.41580551D-01 4.84012609D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002336808 0.002557166 0.007677028 + 2 8 0.002674838 -0.002259863 0.009295893 + 3 1 -0.002797603 -0.001411139 -0.007899208 + 4 1 -0.002084074 0.001094278 -0.009129814 + 5 7 -0.000209726 0.000001377 -0.000027152 + 6 1 0.000079757 0.000018182 0.000083254 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009295893 RMS 0.004286801 + Leave Link 716 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016208366 RMS 0.004717798 + Search for a saddle point. + Step number 3 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38659 + R2 0.00850 0.39468 + R3 0.04495 -0.00428 0.33673 + R4 -0.02024 0.00036 0.02665 0.01709 + R5 -0.00490 0.00021 0.00376 -0.00484 0.39491 + A1 0.09099 0.00785 0.00312 0.00209 0.00050 + A2 0.06964 0.00328 0.00369 0.00832 0.00110 + A3 0.00136 -0.00014 0.00392 0.00561 -0.00294 + A4 0.00004 -0.00026 -0.00589 -0.01058 0.00426 + D1 0.01219 -0.00172 -0.01173 0.00132 -0.00002 + D2 0.00214 -0.00037 0.00157 0.00012 0.00008 + D3 0.00419 -0.00040 -0.00604 0.00082 0.00026 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02660 0.19416 + A3 0.00027 0.00584 0.01996 + A4 -0.00095 0.00135 -0.01244 0.01263 + D1 -0.00553 -0.01020 0.00006 -0.00057 0.03638 + D2 -0.00030 0.00383 0.00263 0.00089 -0.00134 + D3 -0.00025 0.00210 0.00283 -0.00018 -0.00169 + D2 D3 + D2 0.00359 + D3 0.00227 0.00134 + ITU= 0 0 0 + Eigenvalues --- -0.00108 0.00003 0.00501 0.01102 0.03384 + Eigenvalues --- 0.17268 0.22776 0.32958 0.39437 0.39526 + Eigenvalues --- 0.472881000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 R4 A3 R3 + 1 0.64728 -0.56772 -0.37667 -0.33362 0.04015 + R1 A2 D2 A1 R5 + 1 -0.03876 0.03528 -0.03268 0.01049 -0.00237 + RFO step: Lambda0=8.413124220D-09 Lambda=-2.97568023D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.242 + Iteration 1 RMS(Cart)= 0.02264149 RMS(Int)= 0.00284495 + Iteration 2 RMS(Cart)= 0.00082578 RMS(Int)= 0.00000098 + Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.57D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57906 0.00088 0.00000 0.00039 0.00039 2.57945 + R2 1.94576 -0.00001 0.00000 -0.00006 -0.00006 1.94570 + R3 1.84532 -0.00187 0.00000 -0.00207 -0.00207 1.84325 + R4 3.63465 -0.00007 0.00000 -0.01299 -0.01299 3.62166 + R5 1.96218 0.00010 0.00000 0.00022 0.00022 1.96240 + A1 1.76977 0.00002 0.00000 -0.00014 -0.00014 1.76963 + A2 1.83311 -0.00025 0.00000 0.00055 0.00055 1.83366 + A3 3.01334 -0.00015 0.00000 -0.02385 -0.02385 2.98949 + A4 2.74963 -0.00004 0.00000 -0.04113 -0.04113 2.70850 + D1 -2.64546 -0.01621 0.00000 0.00000 0.00000 -2.64546 + D2 1.79019 -0.00002 0.00000 0.06067 0.06067 1.85086 + D3 -0.65241 0.00004 0.00000 -0.05379 -0.05379 -0.70620 + Item Value Threshold Converged? + Maximum Force 0.001871 0.000450 NO + RMS Force 0.000631 0.000300 NO + Maximum Displacement 0.035706 0.001800 NO + RMS Displacement 0.022472 0.001200 NO + Predicted change in Energy=-6.470780D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.857407 -1.563687 -0.016952 + 2 8 0 -0.681875 -2.198777 -0.296181 + 3 1 0 -2.425540 -2.339758 0.350543 + 4 1 0 0.005400 -1.513183 -0.201154 + 5 7 0 1.425003 -0.301419 0.233968 + 6 1 0 2.000630 0.287977 0.866154 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.364985 0.000000 + 3 H 1.029618 1.865073 0.000000 + 4 H 1.872573 0.975405 2.626226 0.000000 + 5 N 3.525691 2.884434 4.358336 1.916501 0.000000 + 6 H 4.369552 3.838072 5.173183 2.892104 1.038457 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.74D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.408140 -0.550827 -0.080449 + 2 8 0 0.710289 0.618572 0.012793 + 3 1 0 2.229390 -0.344837 0.505409 + 4 1 0 -0.224653 0.365698 -0.102765 + 5 7 0 -2.086450 -0.085034 -0.043341 + 6 1 0 -2.938878 -0.518416 0.361551 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.9730822 4.5514210 4.1578747 + Leave Link 202 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3114613083 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000711 -0.000035 -0.000956 Ang= -0.14 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7348 S= 0.9088 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.291071563867 + Leave Link 401 at Thu Jul 27 13:00:54 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335283895986 + DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335283895986 IErMin= 1 ErrMin= 1.89D-03 + ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 7.60D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=3.76D-03 OVMax= 1.07D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335643654454 Delta-E= -0.000359758468 Rises=F Damp=F + DIIS: error= 6.31D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335643654454 IErMin= 2 ErrMin= 6.31D-04 + ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 7.60D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 + Coeff-Com: -0.962D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.956D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.34D-05 MaxDP=8.82D-04 DE=-3.60D-04 OVMax= 4.42D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335676512781 Delta-E= -0.000032858327 Rises=F Damp=F + DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335676512781 IErMin= 3 ErrMin= 1.66D-04 + ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 3.42D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 + Coeff-Com: -0.219D-01 0.602D-01 0.962D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.218D-01 0.601D-01 0.962D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=3.80D-04 DE=-3.29D-05 OVMax= 2.01D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335681056898 Delta-E= -0.000004544117 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335681056898 IErMin= 4 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.79D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.800D-02-0.221D+00 0.579D+00 0.634D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.799D-02-0.221D+00 0.578D+00 0.635D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=1.99D-04 DE=-4.54D-06 OVMax= 9.87D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335682985651 Delta-E= -0.000001928753 Rises=F Damp=F + DIIS: error= 4.93D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335682985651 IErMin= 5 ErrMin= 4.93D-05 + ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-07 BMatP= 5.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-02-0.155D+00 0.133D+00 0.350D+00 0.662D+00 + Coeff: 0.951D-02-0.155D+00 0.133D+00 0.350D+00 0.662D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.92D-06 MaxDP=8.07D-05 DE=-1.93D-06 OVMax= 4.82D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335683132338 Delta-E= -0.000000146687 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335683132338 IErMin= 1 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.92D-06 MaxDP=8.07D-05 DE=-1.47D-07 OVMax= 2.63D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335683045611 Delta-E= 0.000000086728 Rises=F Damp=F + DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335683132338 IErMin= 1 ErrMin= 3.38D-05 + ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.656D+00 0.344D+00 + Coeff: 0.656D+00 0.344D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=7.28D-05 DE= 8.67D-08 OVMax= 1.85D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335683206609 Delta-E= -0.000000160999 Rises=F Damp=F + DIIS: error= 6.43D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683206609 IErMin= 3 ErrMin= 6.43D-06 + ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D+00 0.136D+00 0.632D+00 + Coeff: 0.232D+00 0.136D+00 0.632D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=1.02D-05 DE=-1.61D-07 OVMax= 4.99D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335683212966 Delta-E= -0.000000006356 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335683212966 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 1.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.257D+00-0.139D+00 0.308D+00 0.109D+01 + Coeff: -0.257D+00-0.139D+00 0.308D+00 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.88D-05 DE=-6.36D-09 OVMax= 1.11D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335683221689 Delta-E= -0.000000008724 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335683221689 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.699D-01-0.401D-01 0.149D-01 0.193D+00 0.902D+00 + Coeff: -0.699D-01-0.401D-01 0.149D-01 0.193D+00 0.902D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=1.23D-05 DE=-8.72D-09 OVMax= 7.53D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335683226195 Delta-E= -0.000000004506 Rises=F Damp=F + DIIS: error= 6.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335683226195 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-01 0.197D-01-0.349D-01-0.146D+00-0.956D-01 0.122D+01 + Coeff: 0.376D-01 0.197D-01-0.349D-01-0.146D+00-0.956D-01 0.122D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.60D-07 MaxDP=1.59D-05 DE=-4.51D-09 OVMax= 9.65D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335683231909 Delta-E= -0.000000005714 Rises=F Damp=F + DIIS: error= 6.38D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335683231909 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-01 0.168D-01-0.197D-01-0.101D+00-0.218D+00 0.515D+00 + Coeff-Com: 0.776D+00 + Coeff: 0.311D-01 0.168D-01-0.197D-01-0.101D+00-0.218D+00 0.515D+00 + Coeff: 0.776D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.48D-07 MaxDP=1.24D-05 DE=-5.71D-09 OVMax= 7.53D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335683236354 Delta-E= -0.000000004445 Rises=F Damp=F + DIIS: error= 6.36D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335683236354 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D+00-0.633D-01 0.794D-01 0.426D+00 0.637D+00-0.315D+01 + Coeff-Com: -0.201D+01 0.519D+01 + Coeff: -0.118D+00-0.633D-01 0.794D-01 0.426D+00 0.637D+00-0.315D+01 + Coeff: -0.201D+01 0.519D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=8.42D-05 DE=-4.44D-09 OVMax= 5.11D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335683266287 Delta-E= -0.000000029933 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335683266287 IErMin= 4 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 10.85 CofMax= 10.00 Det=-2.77D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.47 CofMax= 10.00 Det=-7.74D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.139D-01 0.906D-02 0.962D-01 0.221D+01-0.237D+01-0.850D+01 + Coeff-Com: 0.957D+01 + Coeff: -0.139D-01 0.906D-02 0.962D-01 0.221D+01-0.237D+01-0.850D+01 + Coeff: 0.957D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.18D-05 MaxDP=6.95D-04 DE=-2.99D-08 OVMax= 4.22D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335683500483 Delta-E= -0.000000234196 Rises=F Damp=F + DIIS: error= 5.67D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335683500483 IErMin= 8 ErrMin= 5.67D-06 + ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.635D-02 0.121D-01-0.295D+00 0.295D+01-0.236D+01-0.852D+01 + Coeff-Com: 0.792D+01 0.128D+01 + Coeff: 0.635D-02 0.121D-01-0.295D+00 0.295D+01-0.236D+01-0.852D+01 + Coeff: 0.792D+01 0.128D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.13D-05 MaxDP=8.56D-04 DE=-2.34D-07 OVMax= 5.18D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335683756432 Delta-E= -0.000000255948 Rises=F Damp=F + DIIS: error= 4.97D-06 at cycle 11 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335683756432 IErMin= 9 ErrMin= 4.97D-06 + ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D-02 0.851D-02-0.234D+00 0.281D+01-0.249D+01-0.686D+01 + Coeff-Com: 0.649D+01 0.106D+01 0.219D+00 + Coeff: -0.227D-02 0.851D-02-0.234D+00 0.281D+01-0.249D+01-0.686D+01 + Coeff: 0.649D+01 0.106D+01 0.219D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=6.58D-05 DE=-2.56D-07 OVMax= 3.99D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335683774729 Delta-E= -0.000000018298 Rises=F Damp=F + DIIS: error= 4.92D-06 at cycle 12 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335683774729 IErMin=10 ErrMin= 4.92D-06 + ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 11.90 CofMax= 10.00 Det=-6.21D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.88 CofMax= 10.00 Det=-6.24D-13 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.219D+00 0.107D+01-0.295D+01-0.342D+01 0.658D+01-0.202D+01 + Coeff-Com: -0.705D+01 0.902D+01 + Coeff: -0.219D+00 0.107D+01-0.295D+01-0.342D+01 0.658D+01-0.202D+01 + Coeff: -0.705D+01 0.902D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.62D-05 MaxDP=1.11D-03 DE=-1.83D-08 OVMax= 6.68D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335684050318 Delta-E= -0.000000275589 Rises=F Damp=F + DIIS: error= 3.99D-06 at cycle 13 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335684050318 IErMin= 9 ErrMin= 3.99D-06 + ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 11.73 CofMax= 10.00 Det=-6.43D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.30 CofMax= 10.00 Det=-6.53D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.95 CofMax= 10.00 Det=-1.44D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.32 CofMax= 10.00 Det=-1.63D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.147D+01-0.266D+01-0.952D+01 0.992D+01 0.178D+01 + Coeff: 0.147D+01-0.266D+01-0.952D+01 0.992D+01 0.178D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.38D-05 MaxDP=1.57D-03 DE=-2.76D-07 OVMax= 9.47D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335684341310 Delta-E= -0.000000290992 Rises=F Damp=F + DIIS: error= 4.58D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335684341310 IErMin= 5 ErrMin= 3.99D-06 + ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 9.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D+01-0.176D+01-0.777D+01 0.725D+01 0.175D+01 0.257D+00 + Coeff: 0.128D+01-0.176D+01-0.777D+01 0.725D+01 0.175D+01 0.257D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.98D-07 MaxDP=1.68D-05 DE=-2.91D-07 OVMax= 9.77D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335684344058 Delta-E= -0.000000002748 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335684344058 IErMin= 7 ErrMin= 2.72D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 9.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D+00-0.113D+01-0.639D+01 0.780D+01 0.132D+01-0.195D+01 + Coeff-Com: 0.234D+01 + Coeff: -0.975D+00-0.113D+01-0.639D+01 0.780D+01 0.132D+01-0.195D+01 + Coeff: 0.234D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.73D-04 MaxDP=2.93D-03 DE=-2.75D-09 OVMax= 1.75D-02 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335684542143 Delta-E= -0.000000198085 Rises=F Damp=F + DIIS: error= 3.76D-05 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335684542143 IErMin= 7 ErrMin= 2.72D-06 + ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D+01 0.175D+01 0.242D+01-0.213D+01-0.106D+00-0.658D+01 + Coeff-Com: 0.734D+01 0.331D+00 + Coeff: -0.202D+01 0.175D+01 0.242D+01-0.213D+01-0.106D+00-0.658D+01 + Coeff: 0.734D+01 0.331D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.89D-04 DE=-1.98D-07 OVMax= 1.10D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335684561013 Delta-E= -0.000000018870 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 17 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335684561013 IErMin= 7 ErrMin= 2.72D-06 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D+01 0.101D+01 0.185D+01-0.159D+01-0.294D+00-0.358D+01 + Coeff-Com: 0.393D+01-0.552D+00 0.134D+01 + Coeff: -0.112D+01 0.101D+01 0.185D+01-0.159D+01-0.294D+00-0.358D+01 + Coeff: 0.393D+01-0.552D+00 0.134D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.08D-04 DE=-1.89D-08 OVMax= 1.24D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335684570520 Delta-E= -0.000000009507 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 18 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335684570520 IErMin= 7 ErrMin= 2.72D-06 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-09 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-01-0.304D+00-0.109D+01 0.131D+01 0.101D+00 0.151D+00 + Coeff-Com: -0.147D+00-0.496D+00 0.168D+00 0.129D+01 + Coeff: 0.165D-01-0.304D+00-0.109D+01 0.131D+01 0.101D+00 0.151D+00 + Coeff: -0.147D+00-0.496D+00 0.168D+00 0.129D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.94D-04 DE=-9.51D-09 OVMax= 1.15D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335684573650 Delta-E= -0.000000003130 Rises=F Damp=F + DIIS: error= 4.72D-06 at cycle 19 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335684573650 IErMin= 7 ErrMin= 2.72D-06 + ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.204D+00-0.660D+00 0.729D+00 0.735D-01 0.369D+00 + Coeff-Com: -0.366D+00-0.468D-01-0.359D+00 0.282D+00 0.108D+01 + Coeff: 0.102D+00-0.204D+00-0.660D+00 0.729D+00 0.735D-01 0.369D+00 + Coeff: -0.366D+00-0.468D-01-0.359D+00 0.282D+00 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.41D-07 MaxDP=8.75D-06 DE=-3.13D-09 OVMax= 4.40D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335684574124 Delta-E= -0.000000000474 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 20 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335684574124 IErMin=12 ErrMin= 2.48D-07 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.789D-01 0.779D-01 0.144D+00-0.133D+00-0.117D-01-0.201D+00 + Coeff-Com: 0.223D+00 0.612D-01-0.512D-03-0.139D+00-0.139D+00 0.120D+01 + Coeff: -0.789D-01 0.779D-01 0.144D+00-0.133D+00-0.117D-01-0.201D+00 + Coeff: 0.223D+00 0.612D-01-0.512D-03-0.139D+00-0.139D+00 0.120D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.27D-07 MaxDP=7.22D-06 DE=-4.74D-10 OVMax= 4.30D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335684574119 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 5.16D-07 at cycle 21 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -186.335684574124 IErMin=12 ErrMin= 2.48D-07 + ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 4.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D-02 0.902D-02 0.525D-01-0.664D-01-0.450D-02 0.968D-02 + Coeff-Com: -0.137D-01-0.400D-02 0.235D-01-0.227D-01-0.142D+00-0.801D-02 + Coeff-Com: 0.116D+01 + Coeff: 0.559D-02 0.902D-02 0.525D-01-0.664D-01-0.450D-02 0.968D-02 + Coeff: -0.137D-01-0.400D-02 0.235D-01-0.227D-01-0.142D+00-0.801D-02 + Coeff: 0.116D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.32D-07 MaxDP=3.90D-06 DE= 4.55D-12 OVMax= 2.24D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335684574125 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.91D-07 at cycle 22 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.335684574125 IErMin=14 ErrMin= 1.91D-07 + ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 4.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-02-0.851D-02-0.134D-01 0.118D-01 0.236D-02 0.161D-01 + Coeff-Com: -0.194D-01-0.168D-01 0.188D-01 0.294D-01-0.594D-02-0.166D+00 + Coeff-Com: 0.241D+00 0.903D+00 + Coeff: 0.731D-02-0.851D-02-0.134D-01 0.118D-01 0.236D-02 0.161D-01 + Coeff: -0.194D-01-0.168D-01 0.188D-01 0.294D-01-0.594D-02-0.166D+00 + Coeff: 0.241D+00 0.903D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.00D-08 MaxDP=8.49D-07 DE=-5.49D-12 OVMax= 4.72D-06 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335684574125 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.40D-08 at cycle 23 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.335684574125 IErMin=15 ErrMin= 2.40D-08 + ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-14 BMatP= 2.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.538D-03 0.591D-03 0.829D-03-0.366D-03-0.159D-03-0.155D-02 + Coeff-Com: 0.190D-02 0.298D-02-0.450D-02-0.517D-02 0.807D-02 0.173D-01 + Coeff-Com: -0.104D+00-0.125D+00 0.121D+01 + Coeff: -0.538D-03 0.591D-03 0.829D-03-0.366D-03-0.159D-03-0.155D-02 + Coeff: 0.190D-02 0.298D-02-0.450D-02-0.517D-02 0.807D-02 0.173D-01 + Coeff: -0.104D+00-0.125D+00 0.121D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=2.84D-07 DE=-7.67D-13 OVMax= 1.63D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335684574126 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.51D-08 at cycle 24 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.335684574126 IErMin=16 ErrMin= 1.51D-08 + ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 3.69D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.52D-18 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.525D-04-0.320D-03 0.408D-03 0.159D-04 0.236D-03-0.194D-03 + Coeff-Com: 0.594D-03-0.711D-03-0.857D-03 0.101D-02 0.451D-02-0.231D-02 + Coeff-Com: -0.558D-01 0.465D-01 0.101D+01 + Coeff: -0.525D-04-0.320D-03 0.408D-03 0.159D-04 0.236D-03-0.194D-03 + Coeff: 0.594D-03-0.711D-03-0.857D-03 0.101D-02 0.451D-02-0.231D-02 + Coeff: -0.558D-01 0.465D-01 0.101D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=4.22D-08 DE=-1.71D-13 OVMax= 2.30D-07 + + SCF Done: E(UB3LYP) = -186.335684574 A.U. after 29 cycles + NFock= 29 Conv=0.26D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7323 S= 0.9079 + = 0.00000000000 + KE= 1.859192367583D+02 PE=-5.595182419861D+02 EE= 1.269518593453D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7323, after 0.7673 + Leave Link 502 at Thu Jul 27 13:00:57 2023, MaxMem= 1879048192 cpu: 21.3 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:00:57 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:00:57 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:00:57 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.70137351D-01-1.53756367D-01 5.05340612D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002703951 0.002520430 0.007458863 + 2 8 0.001242902 -0.002541862 0.009341449 + 3 1 -0.002800256 -0.001672587 -0.007824507 + 4 1 -0.001000232 0.001627132 -0.009027261 + 5 7 -0.000197427 0.000126011 0.000006900 + 6 1 0.000051061 -0.000059124 0.000044556 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009341449 RMS 0.004227105 + Leave Link 716 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016168510 RMS 0.004671296 + Search for a saddle point. + Step number 4 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38668 + R2 0.00849 0.39468 + R3 0.04468 -0.00427 0.33749 + R4 -0.02039 0.00037 0.02727 0.01708 + R5 -0.00488 0.00020 0.00371 -0.00488 0.39491 + A1 0.09099 0.00785 0.00311 0.00212 0.00050 + A2 0.06963 0.00328 0.00370 0.00837 0.00110 + A3 0.00103 -0.00011 0.00512 0.00564 -0.00301 + A4 -0.00066 -0.00021 -0.00337 -0.01061 0.00410 + D1 0.01217 -0.00172 -0.01167 0.00135 -0.00002 + D2 0.00393 -0.00051 -0.00467 0.00015 0.00047 + D3 0.00201 -0.00023 0.00150 0.00082 -0.00020 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02659 0.19415 + A3 0.00033 0.00594 0.02008 + A4 -0.00082 0.00159 -0.01234 0.01252 + D1 -0.00553 -0.01020 0.00015 -0.00038 0.03639 + D2 -0.00061 0.00321 0.00235 0.00108 -0.00188 + D3 0.00013 0.00286 0.00323 -0.00027 -0.00103 + D2 D3 + D2 0.00331 + D3 0.00226 0.00174 + ITU= 0 0 0 0 + Eigenvalues --- -0.00111 -0.00001 0.00501 0.01117 0.03384 + Eigenvalues --- 0.17274 0.22783 0.33033 0.39438 0.39526 + Eigenvalues --- 0.472871000.00000 + Eigenvectors required to have negative eigenvalues: + A4 R4 A3 D2 D3 + 1 0.70609 0.43822 0.38135 -0.35832 -0.17342 + R3 R1 A2 A1 R5 + 1 -0.04335 0.04287 -0.04053 -0.01193 0.00238 + Eigenvalue 2 is -6.78D-06 should be greater than 0.000000 Eigenvector: + D3 D2 A3 A4 R3 + 1 0.84448 -0.52869 -0.08283 -0.01860 -0.01061 + R1 A1 R4 A2 R5 + 1 0.00340 -0.00233 0.00232 -0.00179 0.00080 + RFO step: Lambda0=2.054831238D-06 Lambda=-7.85958343D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.384 + Iteration 1 RMS(Cart)= 0.02800183 RMS(Int)= 0.04992913 + Iteration 2 RMS(Cart)= 0.01484194 RMS(Int)= 0.00082389 + Iteration 3 RMS(Cart)= 0.00110455 RMS(Int)= 0.00000219 + Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.00D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.57945 0.00040 0.00000 0.00275 0.00275 2.58219 + R2 1.94570 0.00001 0.00000 -0.00017 -0.00017 1.94553 + R3 1.84325 -0.00049 0.00000 -0.00569 -0.00569 1.83756 + R4 3.62166 -0.00005 0.00000 0.01005 0.01005 3.63171 + R5 1.96240 0.00002 0.00000 0.00041 0.00041 1.96281 + A1 1.76963 0.00006 0.00000 -0.00122 -0.00122 1.76840 + A2 1.83366 -0.00010 0.00000 -0.00186 -0.00186 1.83180 + A3 2.98949 -0.00007 0.00000 -0.02776 -0.02776 2.96174 + A4 2.70850 -0.00004 0.00000 0.00424 0.00424 2.71273 + D1 -2.64546 -0.01617 0.00000 0.00000 0.00000 -2.64546 + D2 1.85086 -0.00001 0.00000 -0.21460 -0.21460 1.63626 + D3 -0.70620 0.00007 0.00000 0.33243 0.33243 -0.37376 + Item Value Threshold Converged? + Maximum Force 0.000492 0.000450 NO + RMS Force 0.000198 0.000300 YES + Maximum Displacement 0.050042 0.001800 NO + RMS Displacement 0.030466 0.001200 NO + Predicted change in Energy=-2.990369D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847716 -1.558746 -0.024027 + 2 8 0 -0.677913 -2.210400 -0.296172 + 3 1 0 -2.416266 -2.320617 0.371239 + 4 1 0 0.011332 -1.527909 -0.227635 + 5 7 0 1.404937 -0.287676 0.233959 + 6 1 0 1.991837 0.276501 0.879013 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366438 0.000000 + 3 H 1.029530 1.865330 0.000000 + 4 H 1.870418 0.972394 2.623027 0.000000 + 5 N 3.501703 2.883777 4.330507 1.921817 0.000000 + 6 H 4.350376 3.833184 5.141422 2.898786 1.038673 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.31D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.393368 -0.556802 -0.083434 + 2 8 0 0.715917 0.625740 0.015602 + 3 1 0 2.206840 -0.374941 0.520819 + 4 1 0 -0.218059 0.392072 -0.120916 + 5 7 0 -2.076903 -0.090139 -0.046387 + 6 1 0 -2.931372 -0.494460 0.384018 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.7975354 4.5974565 4.1884790 + Leave Link 202 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3617757020 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000574 0.000055 0.001277 Ang= -0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7323 S= 0.9079 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290526451329 + Leave Link 401 at Thu Jul 27 13:00:58 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335179832557 + DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335179832557 IErMin= 1 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.702 Goal= None Shift= 0.000 + Gap= 0.748 Goal= None Shift= 0.000 + GapD= 0.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.97D-04 MaxDP=2.92D-03 OVMax= 9.98D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335654463888 Delta-E= -0.000474631331 Rises=F Damp=F + DIIS: error= 5.51D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335654463888 IErMin= 2 ErrMin= 5.51D-04 + ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 1.10D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 + Coeff-Com: -0.683D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.679D-01 0.107D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.66D-05 MaxDP=6.76D-04 DE=-4.75D-04 OVMax= 3.64D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335676621054 Delta-E= -0.000022157165 Rises=F Damp=F + DIIS: error= 5.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335676621054 IErMin= 3 ErrMin= 5.04D-04 + ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 4.11D-05 + IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 + Coeff-Com: -0.586D-01 0.612D+00 0.447D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.180D-01 0.189D+00 0.830D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=6.33D-05 MaxDP=1.03D-03 DE=-2.22D-05 OVMax= 3.22D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335669083521 Delta-E= 0.000007537533 Rises=F Damp=F + DIIS: error= 7.18D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.335676621054 IErMin= 3 ErrMin= 5.04D-04 + ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 4.11D-05 + IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 + Coeff-Com: 0.398D-02-0.168D+00 0.671D+00 0.493D+00 + Coeff-En: 0.000D+00 0.000D+00 0.605D+00 0.395D+00 + Coeff: 0.108D-02-0.458D-01 0.623D+00 0.422D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.52D-05 MaxDP=6.02D-04 DE= 7.54D-06 OVMax= 2.03D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335689901182 Delta-E= -0.000020817661 Rises=F Damp=F + DIIS: error= 6.17D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335689901182 IErMin= 5 ErrMin= 6.17D-05 + ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 4.11D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-02-0.175D+00 0.140D+00 0.146D+00 0.880D+00 + Coeff: 0.951D-02-0.175D+00 0.140D+00 0.146D+00 0.880D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.40D-05 MaxDP=1.35D-04 DE=-2.08D-05 OVMax= 9.44D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335690585626 Delta-E= -0.000000684444 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335690585626 IErMin= 6 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 7.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.380D-02-0.531D-01-0.567D-01-0.257D-01 0.420D+00 0.711D+00 + Coeff: 0.380D-02-0.531D-01-0.567D-01-0.257D-01 0.420D+00 0.711D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.31D-06 MaxDP=4.82D-05 DE=-6.84D-07 OVMax= 2.57D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335690658401 Delta-E= -0.000000072775 Rises=F Damp=F + DIIS: error= 1.33D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335690658401 IErMin= 1 ErrMin= 1.33D-05 + ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.31D-06 MaxDP=4.82D-05 DE=-7.28D-08 OVMax= 1.44D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335690681267 Delta-E= -0.000000022867 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335690681267 IErMin= 2 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D+00 0.581D+00 + Coeff: 0.419D+00 0.581D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.52D-05 DE=-2.29D-08 OVMax= 8.42D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335690692850 Delta-E= -0.000000011583 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335690692850 IErMin= 2 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D+00 0.141D+00 0.108D+01 + Coeff: -0.223D+00 0.141D+00 0.108D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=3.11D-05 DE=-1.16D-08 OVMax= 1.83D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335690715095 Delta-E= -0.000000022245 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335690715095 IErMin= 4 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 5.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00-0.389D-01 0.513D+00 0.701D+00 + Coeff: -0.175D+00-0.389D-01 0.513D+00 0.701D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=2.22D-05 DE=-2.22D-08 OVMax= 1.32D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335690730587 Delta-E= -0.000000015491 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335690730587 IErMin= 5 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-01-0.549D-01 0.117D+00 0.468D+00 0.533D+00 + Coeff: -0.625D-01-0.549D-01 0.117D+00 0.468D+00 0.533D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.69D-05 DE=-1.55D-08 OVMax= 1.01D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335690742344 Delta-E= -0.000000011758 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335690742344 IErMin= 6 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.936D-01 0.254D-01-0.269D+00-0.445D+00-0.151D-01 0.161D+01 + Coeff: 0.936D-01 0.254D-01-0.269D+00-0.445D+00-0.151D-01 0.161D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.84D-06 MaxDP=4.81D-05 DE=-1.18D-08 OVMax= 2.88D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335690775680 Delta-E= -0.000000033335 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335690775680 IErMin= 7 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.632D-01 0.577D-01-0.126D+00-0.486D+00-0.469D+00 0.239D+00 + Coeff-Com: 0.172D+01 + Coeff: 0.632D-01 0.577D-01-0.126D+00-0.486D+00-0.469D+00 0.239D+00 + Coeff: 0.172D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.87D-06 MaxDP=8.22D-05 DE=-3.33D-08 OVMax= 4.94D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335690832582 Delta-E= -0.000000056902 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335690832582 IErMin= 8 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 13.66 CofMax= 10.00 Det=-1.44D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.767D-01 0.187D+00 0.568D-01-0.907D+00-0.319D+01 0.156D+01 + Coeff-Com: 0.322D+01 + Coeff: 0.767D-01 0.187D+00 0.568D-01-0.907D+00-0.319D+01 0.156D+01 + Coeff: 0.322D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.26D-05 MaxDP=3.80D-04 DE=-5.69D-08 OVMax= 2.28D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335691091635 Delta-E= -0.000000259053 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 9 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335691091635 IErMin= 8 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 20.26 CofMax= 10.00 Det=-2.53D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.08 CofMax= 10.00 Det=-5.21D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.922D+00 0.156D+01 0.279D+01-0.967D+01-0.307D+01 0.847D+01 + Coeff: 0.922D+00 0.156D+01 0.279D+01-0.967D+01-0.307D+01 0.847D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=2.89D-03 DE=-2.59D-07 OVMax= 1.74D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335692840582 Delta-E= -0.000001748947 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 10 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692840582 IErMin= 7 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 11.54 CofMax= 10.00 Det=-3.61D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.106D+01 0.445D+01-0.890D+01-0.360D+01 0.802D+01-0.320D-01 + Coeff: 0.106D+01 0.445D+01-0.890D+01-0.360D+01 0.802D+01-0.320D-01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.94D-05 MaxDP=3.24D-04 DE=-1.75D-06 OVMax= 1.97D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335692664064 Delta-E= 0.000000176518 Rises=F Damp=F + DIIS: error= 9.97D-06 at cycle 11 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.335692840582 IErMin= 7 ErrMin= 9.97D-06 + ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 13.33 CofMax= 10.00 Det=-3.34D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.240D+01-0.631D+01-0.197D+01 0.671D+01-0.862D+00 0.103D+01 + Coeff: 0.240D+01-0.631D+01-0.197D+01 0.671D+01-0.862D+00 0.103D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=2.67D-05 DE= 1.77D-07 OVMax= 1.61D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335692678437 Delta-E= -0.000000014372 Rises=F Damp=F + DIIS: error= 9.93D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= -186.335692840582 IErMin= 7 ErrMin= 9.93D-06 + ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 12.15 CofMax= 10.00 Det=-2.12D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.427D+01-0.590D+00 0.574D+01-0.506D+00 0.813D+00-0.182D+00 + Coeff: -0.427D+01-0.590D+00 0.574D+01-0.506D+00 0.813D+00-0.182D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=2.31D-04 DE=-1.44D-08 OVMax= 1.40D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335692550107 Delta-E= 0.000000128330 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 4 EnMin= -186.335692840582 IErMin= 6 ErrMin= 9.93D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D+01-0.100D+01 0.500D+01-0.736D+00 0.794D+00-0.680D+00 + Coeff-Com: 0.982D+00 + Coeff: -0.336D+01-0.100D+01 0.500D+01-0.736D+00 0.794D+00-0.680D+00 + Coeff: 0.982D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.57D-06 MaxDP=4.31D-05 DE= 1.28D-07 OVMax= 2.60D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335692574281 Delta-E= -0.000000024174 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 14 NSaved= 8. + NSaved= 8 IEnMin= 4 EnMin= -186.335692840582 IErMin= 6 ErrMin= 9.93D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 12.44 CofMax= 10.00 Det=-5.60D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.75 CofMax= 10.00 Det=-6.15D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 14.63 CofMax= 10.00 Det=-6.27D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.118D+00-0.493D+00-0.382D+01-0.422D+01 0.942D+01 + Coeff: 0.118D+00-0.493D+00-0.382D+01-0.422D+01 0.942D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.23D-05 MaxDP=5.39D-04 DE=-2.42D-08 OVMax= 3.27D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335692265577 Delta-E= 0.000000308704 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335692840582 IErMin= 3 ErrMin= 9.93D-06 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 7.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 30.95 CofMax= 10.00 Det=-6.70D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.177D+01-0.676D+00-0.149D+01 0.172D+00 0.123D+01 + Coeff: 0.177D+01-0.676D+00-0.149D+01 0.172D+00 0.123D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.19D-05 MaxDP=3.66D-04 DE= 3.09D-07 OVMax= 2.21D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335692477692 Delta-E= -0.000000212115 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335692840582 IErMin= 3 ErrMin= 9.93D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D+01-0.183D+01-0.121D+00-0.211D+01 0.714D+00 0.120D+01 + Coeff: 0.315D+01-0.183D+01-0.121D+00-0.211D+01 0.714D+00 0.120D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=8.12D-04 DE=-2.12D-07 OVMax= 4.91D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335692924378 Delta-E= -0.000000446686 Rises=F Damp=F + DIIS: error= 9.56D-06 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692924378 IErMin= 7 ErrMin= 9.56D-06 + ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 3.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.696D+01 0.159D+01 0.309D+01 0.455D+01-0.294D+01-0.384D+01 + Coeff-Com: 0.551D+01 + Coeff: -0.696D+01 0.159D+01 0.309D+01 0.455D+01-0.294D+01-0.384D+01 + Coeff: 0.551D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.55D-04 MaxDP=2.57D-03 DE=-4.47D-07 OVMax= 1.57D-02 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335694133243 Delta-E= -0.000001208864 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694133243 IErMin= 7 ErrMin= 9.56D-06 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 12.45 CofMax= 10.00 Det=-4.99D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.272D+01-0.133D+01-0.434D+00 0.371D+01-0.192D+01 0.219D+01 + Coeff-Com: 0.151D+01 + Coeff: -0.272D+01-0.133D+01-0.434D+00 0.371D+01-0.192D+01 0.219D+01 + Coeff: 0.151D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.06D-04 MaxDP=1.75D-03 DE=-1.21D-06 OVMax= 1.07D-02 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335694775744 Delta-E= -0.000000642501 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 19 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694775744 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D+01-0.262D+00-0.210D+00 0.343D+01-0.187D+01 0.197D+01 + Coeff-Com: 0.888D+00 0.103D+01 + Coeff: -0.398D+01-0.262D+00-0.210D+00 0.343D+01-0.187D+01 0.197D+01 + Coeff: 0.888D+00 0.103D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=2.50D-03 DE=-6.43D-07 OVMax= 1.55D-02 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335695423926 Delta-E= -0.000000648182 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 20 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335695423926 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D+01-0.297D-01-0.126D+00 0.416D+01-0.257D+01 0.158D+01 + Coeff-Com: 0.178D+01 0.180D+01-0.707D+00 + Coeff: -0.489D+01-0.297D-01-0.126D+00 0.416D+01-0.257D+01 0.158D+01 + Coeff: 0.178D+01 0.180D+01-0.707D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.26D-05 MaxDP=8.59D-04 DE=-6.48D-07 OVMax= 5.31D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335695517725 Delta-E= -0.000000093799 Rises=F Damp=F + DIIS: error= 5.96D-05 at cycle 21 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335695517725 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.839D+01-0.175D+01-0.122D+01-0.500D+01 0.445D+01-0.251D+01 + Coeff-Com: -0.339D+01-0.307D+01 0.784D+01-0.274D+01 + Coeff: 0.839D+01-0.175D+01-0.122D+01-0.500D+01 0.445D+01-0.251D+01 + Coeff: -0.339D+01-0.307D+01 0.784D+01-0.274D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.55D-04 MaxDP=2.54D-03 DE=-9.38D-08 OVMax= 1.57D-02 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335695821126 Delta-E= -0.000000303401 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 22 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335695821126 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+01-0.676D+00-0.346D+00-0.162D+01 0.134D+01-0.507D+00 + Coeff-Com: -0.120D+01-0.103D+01 0.126D+01 0.946D-01 0.892D+00 + Coeff: 0.278D+01-0.676D+00-0.346D+00-0.162D+01 0.134D+01-0.507D+00 + Coeff: -0.120D+01-0.103D+01 0.126D+01 0.946D-01 0.892D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.61D-05 MaxDP=7.37D-04 DE=-3.03D-07 OVMax= 4.66D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335695840110 Delta-E= -0.000000018984 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 23 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335695840110 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.946D+00 0.900D-01-0.259D-01 0.745D+00-0.432D+00 0.611D+00 + Coeff-Com: 0.109D+00 0.153D+00-0.910D+00 0.565D+00-0.515D+00 0.156D+01 + Coeff: -0.946D+00 0.900D-01-0.259D-01 0.745D+00-0.432D+00 0.611D+00 + Coeff: 0.109D+00 0.153D+00-0.910D+00 0.565D+00-0.515D+00 0.156D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.74D-06 MaxDP=9.20D-05 DE=-1.90D-08 OVMax= 5.80D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335695840556 Delta-E= -0.000000000446 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 24 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335695840556 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-01-0.394D-01-0.610D-01-0.289D-03 0.124D+00 0.209D+00 + Coeff-Com: -0.220D+00-0.175D+00-0.817D-01 0.259D+00-0.404D+00 0.582D+00 + Coeff-Com: 0.786D+00 + Coeff: 0.208D-01-0.394D-01-0.610D-01-0.289D-03 0.124D+00 0.209D+00 + Coeff: -0.220D+00-0.175D+00-0.817D-01 0.259D+00-0.404D+00 0.582D+00 + Coeff: 0.786D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=2.54D-06 DE=-4.46D-10 OVMax= 1.51D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335695840853 Delta-E= -0.000000000297 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 25 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.335695840853 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D+00-0.607D-01-0.582D-01-0.121D+00 0.202D+00 0.157D+00 + Coeff-Com: -0.263D+00-0.222D+00 0.456D-02 0.235D+00-0.323D+00 0.466D+00 + Coeff-Com: -0.161D+00 0.980D+00 + Coeff: 0.165D+00-0.607D-01-0.582D-01-0.121D+00 0.202D+00 0.157D+00 + Coeff: -0.263D+00-0.222D+00 0.456D-02 0.235D+00-0.323D+00 0.466D+00 + Coeff: -0.161D+00 0.980D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.77D-08 MaxDP=8.07D-07 DE=-2.97D-10 OVMax= 4.38D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335695840980 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 26 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.335695840980 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.478D-01-0.506D-01-0.790D-01 0.165D+00 0.177D+00 + Coeff-Com: -0.238D+00-0.200D+00-0.529D-01 0.253D+00-0.300D+00 0.530D+00 + Coeff-Com: -0.432D+00-0.421D+00 0.159D+01 + Coeff: 0.103D+00-0.478D-01-0.506D-01-0.790D-01 0.165D+00 0.177D+00 + Coeff: -0.238D+00-0.200D+00-0.529D-01 0.253D+00-0.300D+00 0.530D+00 + Coeff: -0.432D+00-0.421D+00 0.159D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.71D-08 MaxDP=4.16D-07 DE=-1.27D-10 OVMax= 2.08D-06 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335695841 A.U. after 33 cycles + NFock= 32 Conv=0.27D-07 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7328 S= 0.9081 + = 0.00000000000 + KE= 1.859215384063D+02 PE=-5.596208920879D+02 EE= 1.270018821387D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7328, after 0.7673 + Leave Link 502 at Thu Jul 27 13:01:01 2023, MaxMem= 1879048192 cpu: 22.9 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335695841083 Grad=6.674D-05 Max rot= 0.0018 deg. + QCNR: CnvC1=6.67D-10 CnvC2=6.67D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=2.01D-06 Max=6.16D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-06 Max=1.78D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=4.34D-07 Max=7.13D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=4.23D-07 Max=6.51D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-07 Max=1.14D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=7.32D-08 Max=1.25D-06 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-08 Max=1.16D-06 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-08 Max=4.52D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=7.96D-09 Max=1.25D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.41D-09 Max=3.26D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=6.53D-10 Max=1.08D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-10 Max=1.31D-09 NDo= 1 + Linear equations converged to 6.674D-10 6.674D-09 after 11 iterations. + Angle between quadratic step and gradient= 81.84 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356958411D+02 DE= 0.00D+00 F= -5.94D-09 + ILin= 2 X=1.000D+00 Y=-1.863356958440D+02 DE=-2.97D-09 + Iteration 2 EE= -186.335695844048 Delta-E= -0.000000002965 Grad=8.886D-07 Max rot= 0.0000 deg. + QCNR: CnvC1=8.89D-12 CnvC2=8.89D-11 + LinEq1: Iter= 0 NonCon= 1 RMS=1.23D-08 Max=1.20D-07 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=3.90D-09 Max=5.31D-08 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-09 Max=4.08D-08 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=2.04D-09 Max=3.42D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.11D-09 Max=2.17D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-09 Max=2.09D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=5.57D-10 Max=9.44D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.87D-10 Max=2.72D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=6.14D-11 Max=7.31D-10 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.92D-11 Max=3.81D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-11 Max=2.21D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=3.01D-12 Max=3.47D-11 NDo= 1 + Linear equations converged to 8.886D-12 8.886D-11 after 11 iterations. + Angle between quadratic step and gradient= 85.77 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356958440D+02 DE= 0.00D+00 F= -5.20D-13 + ILin= 2 X=1.000D+00 Y=-1.863356958440D+02 DE=-6.25D-13 + Iteration 3 EE= -186.335695844049 Delta-E= -0.000000000001 Grad=2.349D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335695844 a.u. after 3 cycles + Convg = 0.2349D-07 25 Fock formations. + S**2 = 1.7328 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7328 S= 0.9081 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7328, after 0.7673 + Leave Link 508 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 23.8 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.68292951D-01-1.38830672D-01 5.19157809D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003484814 0.002303076 0.007151934 + 2 8 -0.001064247 -0.003779913 0.009185747 + 3 1 -0.002947842 -0.001886325 -0.007681617 + 4 1 0.000601630 0.003375447 -0.008616011 + 5 7 -0.000003491 0.000093372 0.000005299 + 6 1 -0.000070863 -0.000105657 -0.000045352 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009185747 RMS 0.004253561 + Leave Link 716 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016101442 RMS 0.004690097 + Search for a saddle point. + Step number 5 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38701 + R2 0.00848 0.39468 + R3 0.04385 -0.00429 0.33919 + R4 -0.01971 0.00029 0.02491 0.01712 + R5 -0.00483 0.00021 0.00361 -0.00476 0.39492 + A1 0.09100 0.00784 0.00302 0.00200 0.00050 + A2 0.06963 0.00328 0.00373 0.00843 0.00110 + A3 0.00133 -0.00016 0.00402 0.00559 -0.00297 + A4 0.00011 -0.00030 -0.00612 -0.01056 0.00423 + D1 0.01205 -0.00172 -0.01146 0.00096 -0.00003 + D2 0.00262 -0.00035 0.00053 0.00017 0.00019 + D3 0.00299 -0.00033 -0.00240 0.00089 0.00003 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02661 0.19417 + A3 0.00027 0.00605 0.02005 + A4 -0.00096 0.00174 -0.01240 0.01253 + D1 -0.00554 -0.01019 -0.00008 -0.00087 0.03641 + D2 -0.00034 0.00308 0.00257 0.00115 -0.00121 + D3 -0.00006 0.00275 0.00312 -0.00014 -0.00138 + D2 D3 + D2 0.00312 + D3 0.00217 0.00172 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00096 0.00008 0.00496 0.01133 0.03388 + Eigenvalues --- 0.17276 0.22790 0.33173 0.39440 0.39526 + Eigenvalues --- 0.472831000.00000 + Eigenvectors required to have negative eigenvalues: + A4 A3 R4 D3 D2 + 1 0.68437 0.40206 0.39131 -0.39013 -0.24754 + A2 R1 R3 A1 R5 + 1 -0.03676 0.03477 -0.02748 -0.00869 0.00134 + RFO step: Lambda0=2.284203489D-05 Lambda=-2.18121767D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.328 + Iteration 1 RMS(Cart)= 0.02403031 RMS(Int)= 0.00092315 + Iteration 2 RMS(Cart)= 0.00103698 RMS(Int)= 0.00000320 + Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.62D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58219 -0.00037 0.00000 0.00063 0.00063 2.58283 + R2 1.94553 0.00007 0.00000 0.00008 0.00008 1.94561 + R3 1.83756 0.00212 0.00000 0.00149 0.00149 1.83905 + R4 3.63171 -0.00007 0.00000 0.01442 0.01442 3.64613 + R5 1.96281 -0.00013 0.00000 -0.00015 -0.00015 1.96265 + A1 1.76840 0.00016 0.00000 0.00008 0.00008 1.76848 + A2 1.83180 -0.00005 0.00000 -0.00161 -0.00161 1.83019 + A3 2.96174 0.00003 0.00000 0.02541 0.02541 2.98715 + A4 2.71273 -0.00008 0.00000 0.04029 0.04029 2.75302 + D1 -2.64546 -0.01610 0.00000 0.00000 -0.00000 -2.64546 + D2 1.63626 0.00001 0.00000 -0.04140 -0.04140 1.59486 + D3 -0.37376 0.00003 0.00000 0.00955 0.00955 -0.36421 + Item Value Threshold Converged? + Maximum Force 0.002124 0.000450 NO + RMS Force 0.000654 0.000300 NO + Maximum Displacement 0.036214 0.001800 NO + RMS Displacement 0.024836 0.001200 NO + Predicted change in Energy= 2.891443D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.849946 -1.558432 -0.012678 + 2 8 0 -0.685385 -2.210482 -0.307119 + 3 1 0 -2.425239 -2.328561 0.356046 + 4 1 0 0.009140 -1.535093 -0.214556 + 5 7 0 1.406640 -0.288910 0.251062 + 6 1 0 2.011001 0.292630 0.863623 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366772 0.000000 + 3 H 1.029572 1.865696 0.000000 + 4 H 1.870160 0.973182 2.623238 0.000000 + 5 N 3.505224 2.894922 4.342176 1.929450 0.000000 + 6 H 4.370496 3.860920 5.177692 2.917274 1.038591 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.98D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.391723 -0.560854 -0.080327 + 2 8 0 0.722918 0.627510 0.012185 + 3 1 0 2.216630 -0.374887 0.507009 + 4 1 0 -0.215009 0.395861 -0.104920 + 5 7 0 -2.081392 -0.089170 -0.040590 + 6 1 0 -2.957285 -0.490886 0.346847 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.6673029 4.5767760 4.1661260 + Leave Link 202 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2822461671 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:05 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:06 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:06 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000489 0.000027 0.000810 Ang= 0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7330 S= 0.9082 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290195419053 + Leave Link 401 at Thu Jul 27 13:01:06 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335231552191 + DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335231552191 IErMin= 1 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 8.72D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.704 Goal= None Shift= 0.000 + Gap= 0.747 Goal= None Shift= 0.000 + GapD= 0.704 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.86D-04 MaxDP=4.33D-03 OVMax= 1.15D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335646505071 Delta-E= -0.000414952880 Rises=F Damp=F + DIIS: error= 8.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335646505071 IErMin= 2 ErrMin= 8.02D-04 + ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 8.72D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 + Coeff-Com: -0.946D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.938D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.09D-05 MaxDP=1.05D-03 DE=-4.15D-04 OVMax= 5.65D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335685618583 Delta-E= -0.000039113512 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335685618583 IErMin= 3 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 4.04D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: -0.216D-01 0.398D-01 0.982D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.215D-01 0.397D-01 0.982D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.91D-05 MaxDP=4.41D-04 DE=-3.91D-05 OVMax= 2.27D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335691418552 Delta-E= -0.000005799969 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335691418552 IErMin= 4 ErrMin= 1.41D-04 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 6.43D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 + Coeff-Com: 0.887D-02-0.229D+00 0.517D+00 0.703D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.886D-02-0.229D+00 0.517D+00 0.703D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=2.49D-04 DE=-5.80D-06 OVMax= 1.21D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335693506637 Delta-E= -0.000002088084 Rises=F Damp=F + DIIS: error= 4.36D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693506637 IErMin= 5 ErrMin= 4.36D-05 + ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 5.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.899D-02-0.142D+00 0.103D+00 0.348D+00 0.681D+00 + Coeff: 0.899D-02-0.142D+00 0.103D+00 0.348D+00 0.681D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.88D-06 MaxDP=8.62D-05 DE=-2.09D-06 OVMax= 5.42D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335694392425 Delta-E= -0.000000885788 Rises=F Damp=F + DIIS: error= 3.62D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335694392425 IErMin= 1 ErrMin= 3.62D-05 + ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.88D-06 MaxDP=8.62D-05 DE=-8.86D-07 OVMax= 2.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335694288363 Delta-E= 0.000000104062 Rises=F Damp=F + DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335694392425 IErMin= 1 ErrMin= 3.62D-05 + ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+00 0.332D+00 + Coeff: 0.668D+00 0.332D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.23D-06 MaxDP=5.62D-05 DE= 1.04D-07 OVMax= 1.91D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335694459234 Delta-E= -0.000000170871 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335694459234 IErMin= 3 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00 0.586D-01 0.840D+00 + Coeff: 0.101D+00 0.586D-01 0.840D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.28D-07 MaxDP=1.46D-05 DE=-1.71D-07 OVMax= 5.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335694463706 Delta-E= -0.000000004473 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694463706 IErMin= 4 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 5.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D+00-0.127D+00 0.434D+00 0.939D+00 + Coeff: -0.245D+00-0.127D+00 0.434D+00 0.939D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.79D-07 MaxDP=1.17D-05 DE=-4.47D-09 OVMax= 6.13D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335694467683 Delta-E= -0.000000003977 Rises=F Damp=F + DIIS: error= 4.01D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694467683 IErMin= 4 ErrMin= 4.00D-06 + ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00-0.570D-01 0.116D+00 0.357D+00 0.691D+00 + Coeff: -0.106D+00-0.570D-01 0.116D+00 0.357D+00 0.691D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=5.84D-06 DE=-3.98D-09 OVMax= 3.59D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335694469074 Delta-E= -0.000000001390 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694469074 IErMin= 6 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-10 BMatP= 6.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-01 0.711D-02-0.554D-01-0.812D-01 0.211D+00 0.903D+00 + Coeff: 0.158D-01 0.711D-02-0.554D-01-0.812D-01 0.211D+00 0.903D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=7.81D-06 DE=-1.39D-09 OVMax= 4.86D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335694470863 Delta-E= -0.000000001789 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694470863 IErMin= 7 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 5.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-01 0.138D-01-0.316D-01-0.903D-01-0.116D+00 0.174D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.267D-01 0.138D-01-0.316D-01-0.903D-01-0.116D+00 0.174D+00 + Coeff: 0.102D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.52D-07 MaxDP=9.01D-06 DE=-1.79D-09 OVMax= 5.59D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335694472901 Delta-E= -0.000000002038 Rises=F Damp=F + DIIS: error= 3.99D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694472901 IErMin= 8 ErrMin= 3.99D-06 + ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 4.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01-0.212D-01 0.534D-01 0.147D+00 0.142D+00-0.472D+00 + Coeff-Com: -0.168D+01 0.287D+01 + Coeff: -0.413D-01-0.212D-01 0.534D-01 0.147D+00 0.142D+00-0.472D+00 + Coeff: -0.168D+01 0.287D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.32D-05 DE=-2.04D-09 OVMax= 1.44D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335694478122 Delta-E= -0.000000005221 Rises=F Damp=F + DIIS: error= 3.97D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694478122 IErMin= 9 ErrMin= 3.97D-06 + ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 4.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 10.66 CofMax= 10.00 Det=-8.38D-14 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.328D-02-0.436D-02 0.963D-02-0.688D-02 0.516D+00 0.787D-02 + Coeff-Com: -0.912D+01 0.960D+01 + Coeff: -0.328D-02-0.436D-02 0.963D-02-0.688D-02 0.516D+00 0.787D-02 + Coeff: -0.912D+01 0.960D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.98D-04 DE=-5.22D-09 OVMax= 1.23D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335694521720 Delta-E= -0.000000043599 Rises=F Damp=F + DIIS: error= 3.82D-06 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694521720 IErMin= 9 ErrMin= 3.82D-06 + ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 4.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02-0.165D-02-0.100D-01-0.112D+00 0.759D+00 0.221D+01 + Coeff-Com: -0.864D+01 0.359D+01 0.321D+01 + Coeff: -0.145D-02-0.165D-02-0.100D-01-0.112D+00 0.759D+00 0.221D+01 + Coeff: -0.864D+01 0.359D+01 0.321D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.36D-05 MaxDP=5.48D-04 DE=-4.36D-08 OVMax= 3.40D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335694633753 Delta-E= -0.000000112032 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 11 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335694633753 IErMin=10 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-10 BMatP= 4.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-02 0.356D-01-0.331D-01-0.229D+00-0.260D-01 0.951D+00 + Coeff-Com: 0.462D+01-0.717D+01 0.959D+00 0.190D+01 + Coeff: -0.402D-02 0.356D-01-0.331D-01-0.229D+00-0.260D-01 0.951D+00 + Coeff: 0.462D+01-0.717D+01 0.959D+00 0.190D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.51D-05 MaxDP=7.35D-04 DE=-1.12D-07 OVMax= 4.57D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335694763807 Delta-E= -0.000000130054 Rises=F Damp=F + DIIS: error= 2.82D-06 at cycle 12 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335694763807 IErMin=11 ErrMin= 2.82D-06 + ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 3.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 18.14 CofMax= 10.00 Det=-3.09D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 20.06 CofMax= 10.00 Det=-3.30D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 17.81 CofMax= 10.00 Det=-3.51D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 18.10 CofMax= 10.00 Det=-3.52D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.52 CofMax= 10.00 Det=-4.08D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.158D+00 0.714D+01-0.935D+01 0.876D+00 0.251D+01-0.344D+00 + Coeff: 0.158D+00 0.714D+01-0.935D+01 0.876D+00 0.251D+01-0.344D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.88D-06 MaxDP=1.12D-04 DE=-1.30D-07 OVMax= 6.97D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335694745491 Delta-E= 0.000000018316 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.335694763807 IErMin= 6 ErrMin= 2.82D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 3.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 10.29 CofMax= 10.00 Det=-1.19D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.10 CofMax= 10.00 Det=-1.20D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.142D+01 0.110D+01 0.126D+01 0.131D+01-0.126D+01 + Coeff: -0.142D+01 0.110D+01 0.126D+01 0.131D+01-0.126D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.90D-07 MaxDP=1.65D-05 DE= 1.83D-08 OVMax= 1.00D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335694748183 Delta-E= -0.000000002692 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin= -186.335694763807 IErMin= 4 ErrMin= 2.82D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 3.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D+00-0.158D+01-0.445D-01 0.587D+01-0.720D+01 0.363D+01 + Coeff: 0.325D+00-0.158D+01-0.445D-01 0.587D+01-0.720D+01 0.363D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.31D-04 MaxDP=2.12D-03 DE=-2.69D-09 OVMax= 1.32D-02 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335694999422 Delta-E= -0.000000251239 Rises=F Damp=F + DIIS: error= 8.19D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694999422 IErMin= 4 ErrMin= 2.82D-06 + ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 3.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D+00-0.155D+01-0.784D-01 0.585D+01-0.696D+01 0.351D+01 + Coeff-Com: -0.303D-01 + Coeff: 0.257D+00-0.155D+01-0.784D-01 0.585D+01-0.696D+01 0.351D+01 + Coeff: -0.303D-01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=6.91D-06 DE=-2.51D-07 OVMax= 4.29D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335694999796 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 8.55D-06 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694999796 IErMin= 4 ErrMin= 2.82D-06 + ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 3.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 22.21 CofMax= 10.00 Det=-1.37D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 21.68 CofMax= 10.00 Det=-1.42D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 19.93 CofMax= 10.00 Det=-1.44D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 21.22 CofMax= 10.00 Det=-1.46D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 22.94 CofMax= 10.00 Det=-3.24D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 23.26 CofMax= 10.00 Det=-3.27D-13 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 24.31 CofMax= 10.00 Det=-8.24D-12 + Coeff-Com: 0.243D+02-0.233D+02 + Coeff: 0.243D+02-0.233D+02 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.66D-04 DE=-3.73D-10 OVMax= 1.03D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335694988918 Delta-E= 0.000000010878 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 17 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335694999796 IErMin= 3 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 4.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 10.38 CofMax= 10.00 Det=-2.68D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.256D-01 0.974D+00 + Coeff: 0.256D-01 0.974D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.28D-07 MaxDP=6.68D-06 DE= 1.09D-08 OVMax= 4.19D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335694989449 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 18 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.335694999796 IErMin= 2 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-02 0.632D+00 0.370D+00 + Coeff: -0.183D-02 0.632D+00 0.370D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.03D-06 DE=-5.31D-10 OVMax= 1.27D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335694989320 Delta-E= 0.000000000129 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 19 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335694999796 IErMin= 4 ErrMin= 1.38D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-02 0.895D-01 0.687D-01 0.844D+00 + Coeff: -0.221D-02 0.895D-01 0.687D-01 0.844D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=1.91D-06 DE= 1.29D-10 OVMax= 1.17D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335694989471 Delta-E= -0.000000000150 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.335694999796 IErMin= 4 ErrMin= 1.38D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-11 BMatP= 6.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-03-0.385D+00-0.246D+00 0.634D+00 0.997D+00 + Coeff: 0.577D-03-0.385D+00-0.246D+00 0.634D+00 0.997D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=3.86D-06 DE=-1.50D-10 OVMax= 2.42D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335694989779 Delta-E= -0.000000000308 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 21 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335694999796 IErMin= 6 ErrMin= 1.38D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 6.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-02-0.133D+00-0.864D-01 0.150D+00 0.284D+00 0.782D+00 + Coeff: 0.330D-02-0.133D+00-0.864D-01 0.150D+00 0.284D+00 0.782D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=2.72D-06 DE=-3.08D-10 OVMax= 1.71D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335694989995 Delta-E= -0.000000000216 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 1 EnMin= -186.335694999796 IErMin= 7 ErrMin= 1.38D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 5.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-01 0.167D+01 0.110D+01-0.227D+01-0.420D+01-0.490D+01 + Coeff-Com: 0.962D+01 + Coeff: -0.163D-01 0.167D+01 0.110D+01-0.227D+01-0.420D+01-0.490D+01 + Coeff: 0.962D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=3.12D-05 DE=-2.16D-10 OVMax= 1.96D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335694992450 Delta-E= -0.000000002455 Rises=F Damp=F + DIIS: error= 1.36D-06 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 1 EnMin= -186.335694999796 IErMin= 8 ErrMin= 1.36D-06 + ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 5.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 17.91 CofMax= 10.00 Det=-1.05D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.405D-02 0.258D-01-0.134D+00 0.587D-02-0.246D+01 0.103D+00 + Coeff-Com: 0.346D+01 + Coeff: 0.405D-02 0.258D-01-0.134D+00 0.587D-02-0.246D+01 0.103D+00 + Coeff: 0.346D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.42D-06 MaxDP=8.73D-05 DE=-2.46D-09 OVMax= 5.49D-04 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335694999080 Delta-E= -0.000000006629 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 24 NSaved= 8. + NSaved= 8 IEnMin= 1 EnMin= -186.335694999796 IErMin= 8 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-01-0.654D-01-0.183D+00 0.176D+01-0.381D+01-0.919D+01 + Coeff-Com: 0.770D+01 0.480D+01 + Coeff: -0.159D-01-0.654D-01-0.183D+00 0.176D+01-0.381D+01-0.919D+01 + Coeff: 0.770D+01 0.480D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.29D-05 MaxDP=6.89D-04 DE=-6.63D-09 OVMax= 4.35D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335695039496 Delta-E= -0.000000040416 Rises=F Damp=F + DIIS: error= 7.97D-07 at cycle 25 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335695039496 IErMin= 9 ErrMin= 7.97D-07 + ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D+00 0.496D-01-0.951D+00 0.187D+01 0.334D+01 0.715D+01 + Coeff-Com: -0.992D+01-0.314D+01 0.286D+01 + Coeff: -0.260D+00 0.496D-01-0.951D+00 0.187D+01 0.334D+01 0.715D+01 + Coeff: -0.992D+01-0.314D+01 0.286D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.81D-05 MaxDP=7.68D-04 DE=-4.04D-08 OVMax= 4.86D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335695059397 Delta-E= -0.000000019901 Rises=F Damp=F + DIIS: error= 9.47D-07 at cycle 26 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335695059397 IErMin= 9 ErrMin= 7.97D-07 + ErrMax= 9.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D+00 0.651D-01-0.339D+00 0.528D+00 0.115D+01 0.408D+01 + Coeff-Com: -0.424D+01-0.172D+01 0.653D+00 0.986D+00 + Coeff: -0.164D+00 0.651D-01-0.339D+00 0.528D+00 0.115D+01 0.408D+01 + Coeff: -0.424D+01-0.172D+01 0.653D+00 0.986D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.79D-06 MaxDP=1.41D-04 DE=-1.99D-08 OVMax= 8.90D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335695060157 Delta-E= -0.000000000761 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 27 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335695060157 IErMin=11 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.655D-01-0.154D-01 0.238D+00-0.338D+00-0.581D+00-0.244D+01 + Coeff-Com: 0.240D+01 0.105D+01-0.471D+00-0.459D+00 0.155D+01 + Coeff: 0.655D-01-0.154D-01 0.238D+00-0.338D+00-0.581D+00-0.244D+01 + Coeff: 0.240D+01 0.105D+01-0.471D+00-0.459D+00 0.155D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.08D-06 MaxDP=4.91D-05 DE=-7.61D-10 OVMax= 3.11D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335695060 A.U. after 33 cycles + NFock= 32 Conv=0.31D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7358 S= 0.9092 + = 0.00000000000 + KE= 1.859203189144D+02 PE=-5.594704701231D+02 EE= 1.269322099815D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7358, after 0.7675 + Leave Link 502 at Thu Jul 27 13:01:09 2023, MaxMem= 1879048192 cpu: 23.4 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335695060205 Grad=1.559D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335695060 a.u. after 1 cycles + Convg = 0.1559D-06 1 Fock formations. + S**2 = 1.7358 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7358 S= 0.9092 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7358, after 0.7675 + Leave Link 508 at Thu Jul 27 13:01:09 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:09 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.91043968D-01-1.33306204D-01 4.94618114D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003315349 0.002122696 0.007316224 + 2 8 -0.000133746 -0.003394938 0.009149252 + 3 1 -0.002928512 -0.001592851 -0.007781375 + 4 1 -0.000179706 0.002893740 -0.008666998 + 5 7 -0.000034068 0.000015328 -0.000001276 + 6 1 -0.000039317 -0.000043976 -0.000015827 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009149252 RMS 0.004212864 + Leave Link 716 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016148828 RMS 0.004670866 + Search for a saddle point. + Step number 6 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38702 + R2 0.00848 0.39468 + R3 0.04381 -0.00427 0.33981 + R4 -0.01985 0.00032 0.02623 0.01731 + R5 -0.00483 0.00020 0.00356 -0.00485 0.39492 + A1 0.09099 0.00784 0.00305 0.00200 0.00050 + A2 0.06964 0.00328 0.00360 0.00841 0.00111 + A3 0.00095 -0.00011 0.00653 0.00588 -0.00312 + A4 -0.00049 -0.00023 -0.00219 -0.01037 0.00398 + D1 0.01205 -0.00173 -0.01143 0.00099 -0.00004 + D2 0.00336 -0.00045 -0.00404 0.00001 0.00047 + D3 0.00272 -0.00028 -0.00086 0.00098 -0.00005 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02662 0.19419 + A3 0.00030 0.00605 0.02050 + A4 -0.00092 0.00174 -0.01213 0.01225 + D1 -0.00555 -0.01019 0.00006 -0.00066 0.03640 + D2 -0.00040 0.00312 0.00233 0.00152 -0.00152 + D3 -0.00002 0.00260 0.00326 -0.00007 -0.00118 + D2 D3 + D2 0.00270 + D3 0.00208 0.00168 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.00128 -0.00004 0.00492 0.01147 0.03388 + Eigenvalues --- 0.17279 0.22796 0.33251 0.39441 0.39526 + Eigenvalues --- 0.472851000.00000 + Eigenvectors required to have negative eigenvalues: + A4 R4 D2 A3 D3 + 1 0.68363 0.39860 -0.38742 0.37774 -0.27579 + R3 R1 A2 A1 R5 + 1 -0.04343 0.03962 -0.03693 -0.01039 0.00240 + Eigenvalue 2 is -3.85D-05 should be greater than 0.000000 Eigenvector: + D3 D2 A3 A4 R4 + 1 0.80502 -0.59108 -0.04302 0.02205 -0.01470 + R3 A2 R1 A1 R2 + 1 -0.00277 0.00092 -0.00092 -0.00031 -0.00010 + RFO step: Lambda0=9.913186894D-06 Lambda=-4.05940644D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.109 + Iteration 1 RMS(Cart)= 0.02377582 RMS(Int)= 0.05642395 + Iteration 2 RMS(Cart)= 0.01042260 RMS(Int)= 0.00050338 + Iteration 3 RMS(Cart)= 0.00086061 RMS(Int)= 0.00000116 + Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.41D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58283 -0.00018 0.00000 -0.00023 -0.00023 2.58260 + R2 1.94561 0.00004 0.00000 -0.00004 -0.00004 1.94557 + R3 1.83905 0.00098 0.00000 -0.00123 -0.00123 1.83782 + R4 3.64613 -0.00008 0.00000 -0.00412 -0.00412 3.64201 + R5 1.96265 -0.00006 0.00000 0.00002 0.00002 1.96267 + A1 1.76848 0.00010 0.00000 -0.00014 -0.00014 1.76834 + A2 1.83019 -0.00003 0.00000 0.00016 0.00016 1.83035 + A3 2.98715 -0.00002 0.00000 -0.01517 -0.01517 2.97197 + A4 2.75302 -0.00004 0.00000 0.01615 0.01615 2.76917 + D1 -2.64546 -0.01615 0.00000 0.00000 -0.00000 -2.64546 + D2 1.59486 -0.00001 0.00000 -0.26860 -0.26860 1.32626 + D3 -0.36421 0.00000 0.00000 0.35622 0.35622 -0.00800 + Item Value Threshold Converged? + Maximum Force 0.000982 0.000450 NO + RMS Force 0.000304 0.000300 NO + Maximum Displacement 0.044142 0.001800 NO + RMS Displacement 0.028408 0.001200 NO + Predicted change in Energy=-7.203656D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.834941 -1.548934 -0.007272 + 2 8 0 -0.684808 -2.219220 -0.316538 + 3 1 0 -2.417794 -2.310175 0.367925 + 4 1 0 0.021178 -1.555685 -0.232153 + 5 7 0 1.383281 -0.282883 0.256736 + 6 1 0 1.999295 0.288050 0.867680 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366652 0.000000 + 3 H 1.029552 1.865477 0.000000 + 4 H 1.869705 0.972531 2.622581 0.000000 + 5 N 3.468363 2.890508 4.309344 1.927267 0.000000 + 6 H 4.340670 3.859169 5.148903 2.919236 1.038600 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.52D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.368790 -0.569613 -0.081569 + 2 8 0 0.730896 0.635307 0.013290 + 3 1 0 2.196244 -0.407236 0.509134 + 4 1 0 -0.211755 0.428885 -0.107613 + 5 7 0 -2.066219 -0.091523 -0.040569 + 6 1 0 -2.949648 -0.476151 0.347125 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4485485 4.6490145 4.2140085 + Leave Link 202 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3975993625 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999997 -0.001296 -0.000023 0.001887 Ang= -0.26 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7358 S= 0.9092 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290055507278 + Leave Link 401 at Thu Jul 27 13:01:10 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335322028929 + DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335322028929 IErMin= 1 ErrMin= 1.44D-03 + ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-04 BMatP= 8.43D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.706 Goal= None Shift= 0.000 + Gap= 0.750 Goal= None Shift= 0.000 + GapD= 0.706 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.30D-04 MaxDP=2.09D-03 OVMax= 7.74D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335668471387 Delta-E= -0.000346442458 Rises=F Damp=F + DIIS: error= 2.78D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335668471387 IErMin= 2 ErrMin= 2.78D-04 + ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 8.43D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 + Coeff-Com: -0.743D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.741D-01 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.39D-05 MaxDP=4.23D-04 DE=-3.46D-04 OVMax= 2.06D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335674695965 Delta-E= -0.000006224578 Rises=F Damp=F + DIIS: error= 2.62D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335674695965 IErMin= 3 ErrMin= 2.62D-04 + ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.90D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 + Coeff-Com: -0.469D-01 0.559D+00 0.488D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.468D-01 0.558D+00 0.489D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.98D-05 MaxDP=3.59D-04 DE=-6.22D-06 OVMax= 1.02D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335677311860 Delta-E= -0.000002615895 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335677311860 IErMin= 4 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 1.65D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.944D-02 0.917D-01 0.302D+00 0.616D+00 + Coeff-En: 0.000D+00 0.000D+00 0.124D+00 0.876D+00 + Coeff: -0.943D-02 0.916D-01 0.302D+00 0.616D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=8.64D-06 MaxDP=1.17D-04 DE=-2.62D-06 OVMax= 4.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -186.335679395480 Delta-E= -0.000002083620 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335679395480 IErMin= 1 ErrMin= 3.54D-05 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=8.64D-06 MaxDP=1.17D-04 DE=-2.08D-06 OVMax= 3.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.335679426316 Delta-E= -0.000000030836 Rises=F Damp=F + DIIS: error= 4.73D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335679426316 IErMin= 1 ErrMin= 3.54D-05 + ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D+00 0.404D+00 + Coeff: 0.596D+00 0.404D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.54D-06 MaxDP=8.50D-05 DE=-3.08D-08 OVMax= 1.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335679557085 Delta-E= -0.000000130770 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335679557085 IErMin= 3 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D+00 0.187D+00 0.655D+00 + Coeff: 0.158D+00 0.187D+00 0.655D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=2.18D-05 DE=-1.31D-07 OVMax= 1.01D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335679580458 Delta-E= -0.000000023373 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335679580458 IErMin= 4 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D+00-0.107D+00 0.402D+00 0.937D+00 + Coeff: -0.232D+00-0.107D+00 0.402D+00 0.937D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=3.82D-05 DE=-2.34D-08 OVMax= 1.88D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335679609136 Delta-E= -0.000000028678 Rises=F Damp=F + DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335679609136 IErMin= 5 ErrMin= 1.29D-05 + ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 1.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-01-0.549D-01 0.107D+00 0.346D+00 0.699D+00 + Coeff: -0.975D-01-0.549D-01 0.107D+00 0.346D+00 0.699D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.94D-05 DE=-2.87D-08 OVMax= 1.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335679622593 Delta-E= -0.000000013457 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335679622593 IErMin= 6 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 5.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-02-0.101D-02-0.210D-01-0.226D-01 0.186D+00 0.856D+00 + Coeff: 0.296D-02-0.101D-02-0.210D-01-0.226D-01 0.186D+00 0.856D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=2.18D-05 DE=-1.35D-08 OVMax= 1.37D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335679638460 Delta-E= -0.000000015867 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335679638460 IErMin= 7 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-01 0.216D-01-0.473D-01-0.135D+00-0.233D+00 0.170D+00 + Coeff-Com: 0.118D+01 + Coeff: 0.387D-01 0.216D-01-0.473D-01-0.135D+00-0.233D+00 0.170D+00 + Coeff: 0.118D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=3.52D-05 DE=-1.59D-08 OVMax= 2.22D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335679664149 Delta-E= -0.000000025689 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335679664149 IErMin= 8 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 11.98 CofMax= 10.00 Det=-7.73D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.993D-04 0.962D-02 0.675D-02-0.309D-01-0.425D+00-0.713D+00 + Coeff-Com: 0.215D+01 + Coeff: -0.993D-04 0.962D-02 0.675D-02-0.309D-01-0.425D+00-0.713D+00 + Coeff: 0.215D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.50D-06 MaxDP=7.19D-05 DE=-2.57D-08 OVMax= 4.56D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335679716780 Delta-E= -0.000000052632 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 9 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335679716780 IErMin= 8 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 63.06 CofMax= 10.00 Det=-2.34D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 50.73 CofMax= 10.00 Det=-2.85D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 39.04 CofMax= 10.00 Det=-3.88D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 37.43 CofMax= 10.00 Det=-4.03D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.32 CofMax= 10.00 Det=-8.18D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.96 CofMax= 10.00 Det=-1.72D-12 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 10.99 CofMax= 10.00 Det=-1.96D-12 + Coeff-Com: -0.999D+01 0.110D+02 + Coeff: -0.999D+01 0.110D+02 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.63D-05 MaxDP=7.38D-04 DE=-5.26D-08 OVMax= 4.69D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335680244695 Delta-E= -0.000000527915 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335680244695 IErMin= 3 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.832D+01 0.628D+01 0.304D+01 + Coeff: -0.832D+01 0.628D+01 0.304D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.33D-04 MaxDP=2.10D-03 DE=-5.28D-07 OVMax= 1.35D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335681618181 Delta-E= -0.000001373486 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 11 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335681618181 IErMin= 4 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 10.02 CofMax= 10.00 Det=-1.77D-12 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.249D+01 0.356D+01-0.729D-01 + Coeff: -0.249D+01 0.356D+01-0.729D-01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.62D-05 MaxDP=4.12D-04 DE=-1.37D-06 OVMax= 2.65D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335681364082 Delta-E= 0.000000254099 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.335681618181 IErMin= 3 ErrMin= 1.04D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 14.70 CofMax= 10.00 Det=-1.57D-11 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.663D+00-0.662D+00 0.999D+00 + Coeff: 0.663D+00-0.662D+00 0.999D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=8.66D-05 MaxDP=1.37D-03 DE= 2.54D-07 OVMax= 8.78D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335680464339 Delta-E= 0.000000899743 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 13 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.335681618181 IErMin= 2 ErrMin= 1.04D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D+01-0.370D+00 0.101D+01 0.469D+01 + Coeff: -0.432D+01-0.370D+00 0.101D+01 0.469D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.33D-04 MaxDP=2.09D-03 DE= 9.00D-07 OVMax= 1.35D-02 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335681808197 Delta-E= -0.000001343858 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 14 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335681808197 IErMin= 5 ErrMin= 1.01D-05 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D+01-0.805D+00 0.660D+00 0.447D+01 0.103D+01 + Coeff: -0.435D+01-0.805D+00 0.660D+00 0.447D+01 0.103D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.74D-05 MaxDP=8.97D-04 DE=-1.34D-06 OVMax= 5.82D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335682324392 Delta-E= -0.000000516195 Rises=F Damp=F + DIIS: error= 9.40D-06 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335682324392 IErMin= 6 ErrMin= 9.40D-06 + ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 12.63 CofMax= 10.00 Det=-4.94D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.138D+01 0.638D+00 0.730D+00-0.830D-01 0.110D+01 + Coeff: -0.138D+01 0.638D+00 0.730D+00-0.830D-01 0.110D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=9.21D-05 MaxDP=1.44D-03 DE=-5.16D-07 OVMax= 9.33D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335681477264 Delta-E= 0.000000847129 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.335682324392 IErMin= 5 ErrMin= 9.40D-06 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+01-0.325D+01-0.504D+01-0.808D+00 0.754D-01 0.443D+01 + Coeff: 0.559D+01-0.325D+01-0.504D+01-0.808D+00 0.754D-01 0.443D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.89D-04 MaxDP=8.98D-03 DE= 8.47D-07 OVMax= 5.96D-02 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335684761981 Delta-E= -0.000003284717 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335684761981 IErMin= 5 ErrMin= 9.40D-06 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D+01-0.323D+01-0.502D+01-0.793D+00 0.372D-01 0.445D+01 + Coeff-Com: 0.363D-02 + Coeff: 0.555D+01-0.323D+01-0.502D+01-0.793D+00 0.372D-01 0.445D+01 + Coeff: 0.363D-02 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=4.55D-05 DE=-3.28D-06 OVMax= 3.10D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335684763088 Delta-E= -0.000000001107 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335684763088 IErMin= 5 ErrMin= 9.40D-06 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 53.05 CofMax= 10.00 Det=-2.79D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 29.41 CofMax= 10.00 Det=-3.01D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 29.71 CofMax= 10.00 Det=-3.02D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.839D-01-0.122D+01 0.250D+01 0.839D+01-0.859D+01 + Coeff: -0.839D-01-0.122D+01 0.250D+01 0.839D+01-0.859D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.89D-04 MaxDP=7.42D-03 DE=-1.11D-09 OVMax= 4.95D-02 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335682365991 Delta-E= 0.000002397097 Rises=F Damp=F + DIIS: error= 9.31D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.335684763088 IErMin= 6 ErrMin= 9.31D-06 + ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 5.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 29.11 CofMax= 10.00 Det=-1.48D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 28.61 CofMax= 10.00 Det=-1.48D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 13.60 CofMax= 10.00 Det=-1.78D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 13.81 CofMax= 10.00 Det=-4.74D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.732D-01 0.107D+01 + Coeff: -0.732D-01 0.107D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=5.40D-04 DE= 2.40D-06 OVMax= 3.51D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335682061831 Delta-E= 0.000000304160 Rises=F Damp=F + DIIS: error= 9.73D-06 at cycle 20 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 9.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.622D-01 0.677D+00 0.385D+00 + Coeff: -0.622D-01 0.677D+00 0.385D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.94D-06 MaxDP=1.24D-04 DE= 3.04D-07 OVMax= 8.05D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335681990044 Delta-E= 0.000000071787 Rises=F Damp=F + DIIS: error= 9.85D-06 at cycle 21 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.372D-01-0.290D-01 0.675D-02 0.106D+01 + Coeff: -0.372D-01-0.290D-01 0.675D-02 0.106D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.98D-05 MaxDP=3.10D-04 DE= 7.18D-08 OVMax= 2.00D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335681807794 Delta-E= 0.000000182250 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 22 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D-01 0.601D-02-0.386D+00 0.142D+00 0.126D+01 + Coeff: -0.190D-01 0.601D-02-0.386D+00 0.142D+00 0.126D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=2.63D-04 DE= 1.82D-07 OVMax= 1.70D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335681649356 Delta-E= 0.000000158438 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 23 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-01 0.359D+01 0.658D+00-0.929D+01-0.234D+01 0.834D+01 + Coeff: 0.363D-01 0.359D+01 0.658D+00-0.929D+01-0.234D+01 0.834D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.33D-05 MaxDP=6.82D-04 DE= 1.58D-07 OVMax= 4.39D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335681223550 Delta-E= 0.000000425806 Rises=F Damp=F + DIIS: error= 1.10D-05 at cycle 24 NSaved= 7. + NSaved= 7 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 3.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.404D+01 0.218D+01-0.840D+01-0.602D+01 0.698D+01 + Coeff-Com: 0.209D+01 + Coeff: 0.131D+00 0.404D+01 0.218D+01-0.840D+01-0.602D+01 0.698D+01 + Coeff: 0.209D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.67D-05 MaxDP=5.83D-04 DE= 4.26D-07 OVMax= 3.72D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335681575640 Delta-E= -0.000000352090 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 25 NSaved= 8. + NSaved= 8 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 3.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 35.02 CofMax= 10.00 Det=-5.66D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.213D+00 0.854D+00 0.149D+01-0.122D+01-0.254D+01 0.120D+01 + Coeff-Com: 0.999D+00 + Coeff: 0.213D+00 0.854D+00 0.149D+01-0.122D+01-0.254D+01 0.120D+01 + Coeff: 0.999D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.83D-03 DE=-3.52D-07 OVMax= 1.19D-02 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335682620015 Delta-E= -0.000001044375 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 26 NSaved= 8. + NSaved= 8 IEnMin= 1 EnMin= -186.335684763088 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D+00-0.247D+01-0.415D+00 0.290D+01 0.245D+01-0.415D+01 + Coeff-Com: -0.141D+01 0.388D+01 + Coeff: 0.209D+00-0.247D+01-0.415D+00 0.290D+01 0.245D+01-0.415D+01 + Coeff: -0.141D+01 0.388D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.56D-04 MaxDP=8.37D-03 DE=-1.04D-06 OVMax= 5.63D-02 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335685056009 Delta-E= -0.000002435994 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 27 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335685056009 IErMin= 2 ErrMin= 9.31D-06 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 11.99 CofMax= 10.00 Det=-2.12D-12 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: -0.685D+00 0.544D+00-0.912D+00 0.520D+01-0.489D+01-0.482D-01 + Coeff-Com: 0.939D+00 0.850D+00 + Coeff: -0.685D+00 0.544D+00-0.912D+00 0.520D+01-0.489D+01-0.482D-01 + Coeff: 0.939D+00 0.850D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.74D-04 MaxDP=4.08D-03 DE=-2.44D-06 OVMax= 2.78D-02 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335684480320 Delta-E= 0.000000575689 Rises=F Damp=F + DIIS: error= 7.75D-06 at cycle 28 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -186.335685056009 IErMin= 9 ErrMin= 7.75D-06 + ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D+00-0.802D+00-0.219D+01 0.392D+01-0.882D+00-0.112D+01 + Coeff-Com: 0.221D+00 0.587D+00 0.181D+01 + Coeff: -0.545D+00-0.802D+00-0.219D+01 0.392D+01-0.882D+00-0.112D+01 + Coeff: 0.221D+00 0.587D+00 0.181D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=3.96D-04 MaxDP=5.81D-03 DE= 5.76D-07 OVMax= 4.01D-02 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335684480 A.U. after 33 cycles + NFock= 32 Conv=0.40D-03 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7363 S= 0.9094 + = 0.00000000000 + KE= 1.859233070864D+02 PE=-5.597073071129D+02 EE= 1.270507161837D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7363, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:13 2023, MaxMem= 1879048192 cpu: 21.1 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335685297774 Grad=5.224D-04 Max rot= 0.0148 deg. + QCNR: CnvC1=3.86D-09 CnvC2=3.86D-08 + LinEq1: Iter= 0 NonCon= 1 RMS=1.41D-05 Max=4.00D-04 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.83D-06 Max=1.82D-04 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=2.90D-06 Max=4.20D-05 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-06 Max=4.89D-05 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=8.15D-07 Max=5.95D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.82D-07 Max=5.28D-06 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.40D-07 Max=2.52D-06 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=5.41D-08 Max=7.00D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.26D-08 Max=2.47D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-08 Max=1.89D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=4.70D-09 Max=8.07D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-10 Max=1.00D-08 NDo= 1 + Linear equations converged to 3.856D-09 3.856D-08 after 11 iterations. + Angle between quadratic step and gradient= 77.19 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356852978D+02 DE= 0.00D+00 F= -3.48D-07 + ILin= 2 X=1.000D+00 Y=-1.863356854714D+02 DE=-1.74D-07 F= 5.84D-10 OKLS=T + Accept linear search using points 1 and 2. + An expanding polynomial of degree 2 produced 0.9983 + Minimum is close to point 2 DX= -1.68D-03 DF= -4.83D-13 DXR= 1.68D-03 DFR= 2.78D-06 which will be used. + Iteration 2 EE= -186.335685471422 Delta-E= -0.000000173648 Grad=6.561D-06 Max rot= 0.0001 deg. + QCNR: CnvC1=6.56D-11 CnvC2=6.56D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=9.20D-08 Max=1.03D-06 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=3.14D-08 Max=3.62D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-08 Max=6.17D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-08 Max=2.48D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.69D-08 Max=2.88D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-08 Max=1.66D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-09 Max=6.15D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-09 Max=2.07D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-09 Max=9.51D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-10 Max=4.22D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=7.27D-11 Max=1.04D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-11 Max=2.87D-10 NDo= 1 + Linear equations converged to 6.561D-11 6.561D-10 after 11 iterations. + Angle between quadratic step and gradient= 88.66 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356854714D+02 DE= 0.00D+00 F= -3.47D-11 + ILin= 2 X=1.000D+00 Y=-1.863356854714D+02 DE=-1.74D-11 + Iteration 3 EE= -186.335685471439 Delta-E= -0.000000000017 Grad=1.891D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335685471 a.u. after 3 cycles + Convg = 0.1891D-06 25 Fock formations. + S**2 = 1.7360 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7360 S= 0.9093 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7360, after 0.7675 + Leave Link 508 at Thu Jul 27 13:01:16 2023, MaxMem= 1879048192 cpu: 20.4 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:16 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:16 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.92421548D-01-1.19684870D-01 4.94548765D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003436277 0.002211515 0.007260324 + 2 8 -0.000291114 -0.004223291 0.008898418 + 3 1 -0.003034367 -0.001553190 -0.007709574 + 4 1 -0.000201905 0.003635245 -0.008391256 + 5 7 0.000201069 -0.000053507 -0.000038762 + 6 1 -0.000109960 -0.000016772 -0.000019148 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008898418 RMS 0.004224911 + Leave Link 716 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016080589 RMS 0.004666981 + Search for a saddle point. + Step number 7 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38702 + R2 0.00848 0.39468 + R3 0.04381 -0.00427 0.33991 + R4 -0.01985 0.00032 0.02621 0.01730 + R5 -0.00483 0.00020 0.00356 -0.00485 0.39492 + A1 0.09099 0.00784 0.00304 0.00201 0.00050 + A2 0.06963 0.00328 0.00357 0.00841 0.00111 + A3 0.00095 -0.00011 0.00652 0.00587 -0.00312 + A4 -0.00050 -0.00023 -0.00238 -0.01039 0.00399 + D1 0.01205 -0.00173 -0.01142 0.00099 -0.00004 + D2 0.00342 -0.00042 -0.00297 0.00011 0.00041 + D3 0.00265 -0.00032 -0.00214 0.00086 0.00001 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02662 0.19420 + A3 0.00030 0.00606 0.02049 + A4 -0.00092 0.00181 -0.01217 0.01227 + D1 -0.00555 -0.01020 0.00006 -0.00067 0.03640 + D2 -0.00042 0.00270 0.00255 0.00147 -0.00145 + D3 0.00001 0.00312 0.00299 -0.00000 -0.00127 + D2 D3 + D2 0.00271 + D3 0.00203 0.00180 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.00132 0.00013 0.00492 0.01146 0.03388 + Eigenvalues --- 0.17281 0.22796 0.33259 0.39441 0.39526 + Eigenvalues --- 0.472861000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D2 R4 A3 D3 + 1 0.68267 -0.43216 0.39492 0.37599 -0.21212 + R3 R1 A2 A1 R5 + 1 -0.04247 0.03940 -0.03747 -0.01034 0.00236 + RFO step: Lambda0=2.083113612D-06 Lambda=-2.03988571D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.871 + Iteration 1 RMS(Cart)= 0.02732066 RMS(Int)= 0.00325154 + Iteration 2 RMS(Cart)= 0.00467862 RMS(Int)= 0.00004855 + Iteration 3 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000001 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.33D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58260 -0.00012 0.00000 0.00076 0.00076 2.58336 + R2 1.94557 0.00006 0.00000 0.00012 0.00012 1.94569 + R3 1.83782 0.00162 0.00000 0.00236 0.00236 1.84017 + R4 3.64201 0.00000 0.00000 0.01216 0.01216 3.65417 + R5 1.96267 -0.00009 0.00000 -0.00015 -0.00015 1.96252 + A1 1.76834 0.00007 0.00000 0.00026 0.00026 1.76859 + A2 1.83035 -0.00033 0.00000 -0.00203 -0.00203 1.82832 + A3 2.97197 0.00014 0.00000 0.03374 0.03374 3.00571 + A4 2.76917 -0.00007 0.00000 0.02794 0.02794 2.79711 + D1 -2.64546 -0.01608 0.00000 0.00000 0.00000 -2.64546 + D2 1.32626 0.00001 0.00000 0.09437 0.09437 1.42063 + D3 -0.00800 -0.00004 0.00000 -0.18265 -0.18265 -0.19065 + Item Value Threshold Converged? + Maximum Force 0.001619 0.000450 NO + RMS Force 0.000503 0.000300 NO + Maximum Displacement 0.043289 0.001800 NO + RMS Displacement 0.031730 0.001200 NO + Predicted change in Energy=-9.441894D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.845217 -1.554367 0.000777 + 2 8 0 -0.691373 -2.212979 -0.321275 + 3 1 0 -2.430006 -2.328014 0.346604 + 4 1 0 0.012480 -1.549441 -0.209246 + 5 7 0 1.398697 -0.289007 0.269210 + 6 1 0 2.021630 0.304961 0.850309 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367056 0.000000 + 3 H 1.029613 1.866049 0.000000 + 4 H 1.869539 0.973778 2.623144 0.000000 + 5 N 3.492302 2.901506 4.338491 1.933704 0.000000 + 6 H 4.373937 3.882399 5.196474 2.932260 1.038518 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.32D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380699 -0.567802 -0.077925 + 2 8 0 0.731643 0.632175 0.009407 + 3 1 0 2.217338 -0.387429 0.494442 + 4 1 0 -0.211574 0.411830 -0.090755 + 5 7 0 -2.078394 -0.089252 -0.034978 + 6 1 0 -2.975042 -0.482421 0.311377 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0682152 4.5909527 4.1687241 + Leave Link 202 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2680313478 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.001176 0.000019 -0.000476 Ang= 0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7362 S= 0.9093 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289876169567 + Leave Link 401 at Thu Jul 27 13:01:17 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335209613662 + DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335209613662 IErMin= 1 ErrMin= 2.21D-03 + ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 9.57D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.707 Goal= None Shift= 0.000 + Gap= 0.746 Goal= None Shift= 0.000 + GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.89D-04 MaxDP=4.25D-03 OVMax= 1.24D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335648148761 Delta-E= -0.000438535099 Rises=F Damp=F + DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335648148761 IErMin= 2 ErrMin= 7.47D-04 + ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 9.57D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 + Coeff-Com: -0.856D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.849D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.92D-05 MaxDP=1.02D-03 DE=-4.39D-04 OVMax= 5.78D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335683684688 Delta-E= -0.000035535927 Rises=F Damp=F + DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683684688 IErMin= 3 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 3.88D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: -0.406D-01 0.292D+00 0.749D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.291D+00 0.749D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=4.19D-04 DE=-3.55D-05 OVMax= 1.76D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335687898988 Delta-E= -0.000004214299 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335687898988 IErMin= 3 ErrMin= 1.97D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.28D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: 0.327D-02-0.182D+00 0.564D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.326D-02-0.182D+00 0.563D+00 0.615D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=2.55D-04 DE=-4.21D-06 OVMax= 1.64D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335691636309 Delta-E= -0.000003737322 Rises=F Damp=F + DIIS: error= 6.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335691636309 IErMin= 5 ErrMin= 6.29D-05 + ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.28D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.173D+00 0.131D+00 0.312D+00 0.720D+00 + Coeff: 0.100D-01-0.173D+00 0.131D+00 0.312D+00 0.720D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.29D-04 DE=-3.74D-06 OVMax= 7.53D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335692198278 Delta-E= -0.000000561969 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692198278 IErMin= 6 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-02-0.429D-01-0.241D-01 0.232D-01 0.259D+00 0.781D+00 + Coeff: 0.344D-02-0.429D-01-0.241D-01 0.232D-01 0.259D+00 0.781D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.61D-06 MaxDP=3.88D-05 DE=-5.62D-07 OVMax= 2.45D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335692920165 Delta-E= -0.000000721887 Rises=F Damp=F + DIIS: error= 4.74D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335692920165 IErMin= 1 ErrMin= 4.74D-06 + ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-09 BMatP= 7.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.61D-06 MaxDP=3.88D-05 DE=-7.22D-07 OVMax= 7.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335692925701 Delta-E= -0.000000005536 Rises=F Damp=F + DIIS: error= 3.80D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335692925701 IErMin= 2 ErrMin= 3.80D-06 + ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 7.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D+00 0.621D+00 + Coeff: 0.379D+00 0.621D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=8.18D-06 DE=-5.54D-09 OVMax= 2.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335692927601 Delta-E= -0.000000001899 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335692927601 IErMin= 3 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 4.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D+00 0.113D+00 0.108D+01 + Coeff: -0.188D+00 0.113D+00 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.14D-07 MaxDP=7.07D-06 DE=-1.90D-09 OVMax= 4.93D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335692929546 Delta-E= -0.000000001945 Rises=F Damp=F + DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692929546 IErMin= 4 ErrMin= 3.46D-06 + ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 9.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D+00-0.258D-01 0.609D+00 0.572D+00 + Coeff: -0.155D+00-0.258D-01 0.609D+00 0.572D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=4.30D-06 DE=-1.95D-09 OVMax= 2.83D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335692930516 Delta-E= -0.000000000970 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692930516 IErMin= 5 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 6.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-01-0.460D-01 0.118D+00 0.355D+00 0.616D+00 + Coeff: -0.431D-01-0.460D-01 0.118D+00 0.355D+00 0.616D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.02D-07 MaxDP=4.32D-06 DE=-9.70D-10 OVMax= 2.98D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335692931471 Delta-E= -0.000000000954 Rises=F Damp=F + DIIS: error= 3.44D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692931471 IErMin= 5 ErrMin= 3.43D-06 + ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 4.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-01-0.136D-01-0.926D-01-0.148D-01 0.236D+00 0.867D+00 + Coeff: 0.175D-01-0.136D-01-0.926D-01-0.148D-01 0.236D+00 0.867D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=5.86D-06 DE=-9.54D-10 OVMax= 4.07D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335692932744 Delta-E= -0.000000001273 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692932744 IErMin= 7 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-01 0.693D-02-0.781D-01-0.122D+00-0.702D-01 0.353D+00 + Coeff-Com: 0.889D+00 + Coeff: 0.202D-01 0.693D-02-0.781D-01-0.122D+00-0.702D-01 0.353D+00 + Coeff: 0.889D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.64D-07 MaxDP=6.77D-06 DE=-1.27D-09 OVMax= 4.69D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335692934202 Delta-E= -0.000000001459 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692934202 IErMin= 8 ErrMin= 3.42D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.429D-01 0.290D-02 0.180D+00 0.176D+00-0.619D-01-0.108D+01 + Coeff-Com: -0.911D+00 0.274D+01 + Coeff: -0.429D-01 0.290D-02 0.180D+00 0.176D+00-0.619D-01-0.108D+01 + Coeff: -0.911D+00 0.274D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.90D-05 DE=-1.46D-09 OVMax= 1.33D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335692938309 Delta-E= -0.000000004106 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335692938309 IErMin= 9 ErrMin= 3.42D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 3.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 10.72 CofMax= 10.00 Det=-1.28D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.04 CofMax= 10.00 Det=-1.50D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.850D-02 0.984D-01 0.130D+00 0.143D+00-0.175D+01-0.464D+01 + Coeff-Com: 0.701D+01 + Coeff: 0.850D-02 0.984D-01 0.130D+00 0.143D+00-0.175D+01-0.464D+01 + Coeff: 0.701D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.60D-06 MaxDP=1.25D-04 DE=-4.11D-09 OVMax= 8.71D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335692964864 Delta-E= -0.000000026555 Rises=F Damp=F + DIIS: error= 3.33D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692964864 IErMin= 8 ErrMin= 3.33D-06 + ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 3.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 23.38 CofMax= 10.00 Det=-1.30D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 14.36 CofMax= 10.00 Det=-1.85D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.68 CofMax= 10.00 Det=-1.88D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.32 CofMax= 10.00 Det=-2.31D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.745D+00-0.748D+01 0.568D+01 0.355D+01 + Coeff: -0.745D+00-0.748D+01 0.568D+01 0.355D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.33D-05 MaxDP=4.87D-04 DE=-2.66D-08 OVMax= 3.38D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693060410 Delta-E= -0.000000095547 Rises=F Damp=F + DIIS: error= 2.98D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693060410 IErMin= 5 ErrMin= 2.98D-06 + ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 3.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D+01-0.622D+01 0.346D+00 0.360D+01 0.118D+01 + Coeff: 0.210D+01-0.622D+01 0.346D+00 0.360D+01 0.118D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.31D-05 MaxDP=6.33D-04 DE=-9.55D-08 OVMax= 4.37D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693166736 Delta-E= -0.000000106326 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693166736 IErMin= 6 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D+01-0.614D+01 0.118D+00 0.368D+01 0.129D+01-0.561D-01 + Coeff: 0.212D+01-0.614D+01 0.118D+00 0.368D+01 0.129D+01-0.561D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=3.84D-06 DE=-1.06D-07 OVMax= 2.62D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335693167308 Delta-E= -0.000000000572 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693167308 IErMin= 7 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 27.41 CofMax= 10.00 Det=-8.46D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 27.63 CofMax= 10.00 Det=-9.22D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 26.98 CofMax= 10.00 Det=-9.24D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 29.15 CofMax= 10.00 Det=-1.02D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 29.23 CofMax= 10.00 Det=-1.06D-13 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 17.52 CofMax= 10.00 Det=-6.12D-13 + Coeff-Com: 0.175D+02-0.165D+02 + Coeff: 0.175D+02-0.165D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.25D-06 MaxDP=6.36D-05 DE=-5.72D-10 OVMax= 4.32D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335693157756 Delta-E= 0.000000009553 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335693167308 IErMin= 3 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 3.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 12.86 CofMax= 10.00 Det=-4.53D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.297D+00 0.703D+00 + Coeff: 0.297D+00 0.703D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=2.26D-05 DE= 9.55D-09 OVMax= 1.56D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335693161222 Delta-E= -0.000000003467 Rises=F Damp=F + DIIS: error= 2.49D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.335693167308 IErMin= 3 ErrMin= 2.49D-06 + ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-01 0.592D+00 0.383D+00 + Coeff: 0.251D-01 0.592D+00 0.383D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=8.33D-06 DE=-3.47D-09 OVMax= 5.76D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335693159980 Delta-E= 0.000000001242 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335693167308 IErMin= 4 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-01 0.240D+00 0.162D+00 0.614D+00 + Coeff: -0.157D-01 0.240D+00 0.162D+00 0.614D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.08D-08 MaxDP=1.21D-06 DE= 1.24D-09 OVMax= 8.07D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335693160163 Delta-E= -0.000000000182 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.335693167308 IErMin= 5 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.910D-01-0.108D+01-0.676D+00-0.184D+01 0.450D+01 + Coeff: 0.910D-01-0.108D+01-0.676D+00-0.184D+01 0.450D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=2.23D-05 DE=-1.82D-10 OVMax= 1.53D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335693163590 Delta-E= -0.000000003428 Rises=F Damp=F + DIIS: error= 2.45D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335693167308 IErMin= 6 ErrMin= 2.45D-06 + ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.698D+00-0.436D+00-0.139D+01 0.167D+01 0.175D+01 + Coeff: 0.102D+00-0.698D+00-0.436D+00-0.139D+01 0.167D+01 0.175D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=3.49D-05 DE=-3.43D-09 OVMax= 2.40D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335693168901 Delta-E= -0.000000005310 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693168901 IErMin= 7 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.81D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 46.38 CofMax= 10.00 Det=-1.09D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.399D-01-0.153D-01-0.763D-01-0.428D+01 0.234D+01 0.299D+01 + Coeff: 0.399D-01-0.153D-01-0.763D-01-0.428D+01 0.234D+01 0.299D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.72D-04 DE=-5.31D-09 OVMax= 1.18D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335693194150 Delta-E= -0.000000025249 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693194150 IErMin= 7 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 36.40 CofMax= 10.00 Det=-5.87D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 23.00 CofMax= 10.00 Det=-8.99D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.322D-02 0.153D-02-0.519D+01 0.270D+01 0.349D+01 + Coeff: -0.322D-02 0.153D-02-0.519D+01 0.270D+01 0.349D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.14D-05 MaxDP=6.13D-04 DE=-2.52D-08 OVMax= 4.19D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335693272426 Delta-E= -0.000000078276 Rises=F Damp=F + DIIS: error= 1.80D-06 at cycle 21 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693272426 IErMin= 6 ErrMin= 1.80D-06 + ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.925D+00-0.111D+00 0.546D+00 0.126D+01-0.198D+01 0.222D+01 + Coeff: -0.925D+00-0.111D+00 0.546D+00 0.126D+01-0.198D+01 0.222D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.13D-05 MaxDP=6.14D-04 DE=-7.83D-08 OVMax= 4.18D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335693332512 Delta-E= -0.000000060086 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693332512 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 11.48 CofMax= 10.00 Det=-5.13D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.65 CofMax= 10.00 Det=-5.43D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.829D+00 0.179D+01-0.197D+01 0.582D+00 0.142D+01 + Coeff: -0.829D+00 0.179D+01-0.197D+01 0.582D+00 0.142D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.82D-05 MaxDP=7.22D-04 DE=-6.01D-08 OVMax= 4.89D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335693379967 Delta-E= -0.000000047455 Rises=F Damp=F + DIIS: error= 2.24D-06 at cycle 23 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693379967 IErMin= 5 ErrMin= 1.32D-06 + ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D+01 0.391D+01-0.146D+01-0.291D+01 0.996D+00 0.177D+01 + Coeff: -0.130D+01 0.391D+01-0.146D+01-0.291D+01 0.996D+00 0.177D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=4.92D-04 DE=-4.75D-08 OVMax= 3.31D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335693398299 Delta-E= -0.000000018332 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 24 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693398299 IErMin= 5 ErrMin= 1.32D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D+00-0.121D+00 0.419D+00-0.133D+01 0.656D-01 0.909D+00 + Coeff-Com: 0.781D+00 + Coeff: 0.280D+00-0.121D+00 0.419D+00-0.133D+01 0.656D-01 0.909D+00 + Coeff: 0.781D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.13D-05 MaxDP=4.74D-04 DE=-1.83D-08 OVMax= 3.17D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335693405296 Delta-E= -0.000000006997 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 25 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693405296 IErMin= 8 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.982D-01-0.665D+00 0.829D+00-0.208D+00-0.163D+00-0.123D+00 + Coeff-Com: 0.333D+00 0.898D+00 + Coeff: 0.982D-01-0.665D+00 0.829D+00-0.208D+00-0.163D+00-0.123D+00 + Coeff: 0.333D+00 0.898D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=4.60D-05 DE=-7.00D-09 OVMax= 3.06D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335693405454 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 7.87D-08 at cycle 26 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693405454 IErMin= 9 ErrMin= 7.87D-08 + ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 9.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.942D+00 0.570D+00 0.512D+00-0.154D+00-0.369D+00 + Coeff-Com: 0.128D+00 0.409D+00 0.664D+00 + Coeff: 0.181D+00-0.942D+00 0.570D+00 0.512D+00-0.154D+00-0.369D+00 + Coeff: 0.128D+00 0.409D+00 0.664D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.05D-06 MaxDP=4.65D-05 DE=-1.58D-10 OVMax= 3.09D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335693405 A.U. after 33 cycles + NFock= 32 Conv=0.30D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7383 S= 0.9101 + = 0.00000000000 + KE= 1.859194261717D+02 PE=-5.594506996875D+02 EE= 1.269275487625D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7383, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:20 2023, MaxMem= 1879048192 cpu: 22.2 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335693405472 Grad=4.064D-06 Max rot= 0.0001 deg. + QCNR: CnvC1=4.06D-11 CnvC2=4.06D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=1.07D-07 Max=2.99D-06 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.49D-08 Max=1.66D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.84D-08 Max=2.19D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=6.77D-09 Max=1.06D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=7.27D-09 Max=1.36D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=6.80D-09 Max=9.14D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-09 Max=2.27D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-09 Max=1.84D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=4.54D-10 Max=7.13D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-10 Max=1.84D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=3.50D-11 Max=6.71D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=7.21D-12 Max=9.43D-11 NDo= 1 + Linear equations converged to 4.064D-11 4.064D-10 after 11 iterations. + Angle between quadratic step and gradient= 88.08 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356934055D+02 DE= 0.00D+00 F= -2.55D-11 + ILin= 2 X=1.000D+00 Y=-1.863356934055D+02 DE=-1.26D-11 + Iteration 2 EE= -186.335693405485 Delta-E= -0.000000000013 Grad=6.381D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335693405 a.u. after 2 cycles + Convg = 0.6381D-07 13 Fock formations. + S**2 = 1.7382 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7382 S= 0.9101 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7382, after 0.7676 + Leave Link 508 at Thu Jul 27 13:01:22 2023, MaxMem= 1879048192 cpu: 12.5 elap: 1.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:22 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.00976591D+00-1.23478890D-01 4.70990652D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003217117 0.001921594 0.007428593 + 2 8 0.000638637 -0.003270941 0.009073412 + 3 1 -0.002943709 -0.001292457 -0.007836029 + 4 1 -0.000916978 0.002689354 -0.008658681 + 5 7 0.000045122 -0.000065439 -0.000015053 + 6 1 -0.000040188 0.000017889 0.000007758 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009073412 RMS 0.004199564 + Leave Link 716 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016158176 RMS 0.004664707 + Search for a saddle point. + Step number 8 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 5 6 + 7 8 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38705 + R2 0.00848 0.39468 + R3 0.04375 -0.00427 0.34014 + R4 -0.01981 0.00031 0.02620 0.01736 + R5 -0.00483 0.00020 0.00355 -0.00485 0.39492 + A1 0.09099 0.00784 0.00303 0.00198 0.00050 + A2 0.06962 0.00328 0.00355 0.00837 0.00111 + A3 0.00094 -0.00012 0.00676 0.00599 -0.00313 + A4 -0.00050 -0.00024 -0.00215 -0.01030 0.00398 + D1 0.01204 -0.00172 -0.01141 0.00095 -0.00004 + D2 0.00348 -0.00042 -0.00301 0.00015 0.00042 + D3 0.00263 -0.00030 -0.00243 0.00076 0.00002 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02663 0.19422 + A3 0.00026 0.00600 0.02074 + A4 -0.00096 0.00177 -0.01199 0.01237 + D1 -0.00555 -0.01019 0.00002 -0.00071 0.03640 + D2 -0.00045 0.00263 0.00265 0.00155 -0.00146 + D3 0.00008 0.00322 0.00280 -0.00005 -0.00121 + D2 D3 + D2 0.00272 + D3 0.00195 0.00162 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00115 0.00013 0.00490 0.01153 0.03391 + Eigenvalues --- 0.17283 0.22798 0.33283 0.39441 0.39526 + Eigenvalues --- 0.472861000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D2 R4 A3 D3 + 1 0.66655 -0.50717 0.38301 0.36028 -0.13151 + R3 R1 A2 A1 R5 + 1 -0.04227 0.03865 -0.03618 -0.01013 0.00234 + RFO step: Lambda0=1.701238141D-06 Lambda=-7.27022198D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01553983 RMS(Int)= 0.00047453 + Iteration 2 RMS(Cart)= 0.00057702 RMS(Int)= 0.00000077 + Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58336 -0.00002 0.00000 0.00130 0.00130 2.58466 + R2 1.94569 0.00001 0.00000 -0.00003 -0.00003 1.94566 + R3 1.84017 0.00014 0.00000 -0.00120 -0.00120 1.83897 + R4 3.65417 -0.00003 0.00000 0.01259 0.01259 3.66676 + R5 1.96252 -0.00001 0.00000 0.00006 0.00006 1.96257 + A1 1.76859 0.00003 0.00000 -0.00026 -0.00026 1.76834 + A2 1.82832 -0.00001 0.00000 -0.00099 -0.00099 1.82733 + A3 3.00571 -0.00004 0.00000 0.01496 0.01496 3.02067 + A4 2.79711 -0.00004 0.00000 0.02389 0.02389 2.82100 + D1 -2.64546 -0.01616 0.00000 0.00000 -0.00000 -2.64546 + D2 1.42063 -0.00002 0.00000 -0.01618 -0.01618 1.40445 + D3 -0.19065 -0.00003 0.00000 -0.02967 -0.02967 -0.22032 + Item Value Threshold Converged? + Maximum Force 0.000144 0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.021132 0.001800 NO + RMS Displacement 0.015997 0.001200 NO + Predicted change in Energy= 4.883621D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.847820 -1.555077 0.007827 + 2 8 0 -0.695677 -2.211403 -0.327628 + 3 1 0 -2.435562 -2.333831 0.336724 + 4 1 0 0.009485 -1.552852 -0.200899 + 5 7 0 1.403567 -0.291828 0.280110 + 6 1 0 2.032219 0.316144 0.840244 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367745 0.000000 + 3 H 1.029597 1.866427 0.000000 + 4 H 1.868999 0.973141 2.622446 0.000000 + 5 N 3.498779 2.908769 4.348780 1.940365 0.000000 + 6 H 4.387378 3.897927 5.218904 2.944245 1.038548 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.27D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.382235 -0.569417 -0.076064 + 2 8 0 0.734826 0.632520 0.007219 + 3 1 0 2.224772 -0.384488 0.486077 + 4 1 0 -0.208718 0.411399 -0.081298 + 5 7 0 -2.082994 -0.088162 -0.030869 + 6 1 0 -2.989345 -0.484023 0.285997 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0832147 4.5706594 4.1499761 + Leave Link 202 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2041260706 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000254 0.000007 0.000266 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7384 S= 0.9101 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289544102843 + Leave Link 401 at Thu Jul 27 13:01:23 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335508446900 + DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335508446900 IErMin= 1 ErrMin= 1.53D-03 + ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.709 Goal= None Shift= 0.000 + Gap= 0.748 Goal= None Shift= 0.000 + GapD= 0.709 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.78D-04 MaxDP=2.98D-03 OVMax= 8.73D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335672101484 Delta-E= -0.000163654584 Rises=F Damp=F + DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335672101484 IErMin= 2 ErrMin= 5.17D-04 + ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 3.40D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 + Coeff-Com: -0.935D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.931D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.26D-05 MaxDP=7.21D-04 DE=-1.64D-04 OVMax= 4.07D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335687809023 Delta-E= -0.000015707539 Rises=F Damp=F + DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335687809023 IErMin= 3 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 1.66D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: -0.421D-01 0.271D+00 0.771D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.420D-01 0.271D+00 0.771D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=2.39D-04 DE=-1.57D-05 OVMax= 1.50D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335689676916 Delta-E= -0.000001867893 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335689676916 IErMin= 3 ErrMin= 1.32D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 5.27D-06 + IDIUse=3 WtCom= 4.47D-01 WtEn= 5.53D-01 + Coeff-Com: 0.257D-02-0.199D+00 0.589D+00 0.608D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.115D-02-0.891D-01 0.263D+00 0.825D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=3.05D-04 DE=-1.87D-06 OVMax= 9.89D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335690055387 Delta-E= -0.000000378471 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335690055387 IErMin= 3 ErrMin= 1.32D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 5.27D-06 + IDIUse=3 WtCom= 4.21D-01 WtEn= 5.79D-01 + Coeff-Com: 0.102D-01-0.179D+00-0.997D-02 0.669D+00 0.510D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.431D+00 0.569D+00 + Coeff: 0.431D-02-0.753D-01-0.420D-02 0.531D+00 0.544D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=1.90D-04 DE=-3.78D-07 OVMax= 6.95D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335691442938 Delta-E= -0.000001387550 Rises=F Damp=F + DIIS: error= 5.73D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335691442938 IErMin= 6 ErrMin= 5.73D-05 + ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 5.27D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-02-0.559D-01-0.128D+00 0.137D+00 0.358D+00 0.684D+00 + Coeff: 0.425D-02-0.559D-01-0.128D+00 0.137D+00 0.358D+00 0.684D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.54D-06 MaxDP=6.17D-05 DE=-1.39D-06 OVMax= 3.60D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335692271016 Delta-E= -0.000000828079 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335692271016 IErMin= 1 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 6.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.54D-06 MaxDP=6.17D-05 DE=-8.28D-07 OVMax= 3.93D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335692272268 Delta-E= -0.000000001252 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335692272268 IErMin= 1 ErrMin= 2.96D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 6.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.540D+00 0.460D+00 + Coeff: 0.540D+00 0.460D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.06D-07 MaxDP=1.10D-05 DE=-1.25D-09 OVMax= 2.51D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335692274093 Delta-E= -0.000000001825 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335692274093 IErMin= 3 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 6.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.912D-01 0.220D+00 0.689D+00 + Coeff: 0.912D-01 0.220D+00 0.689D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=3.02D-06 DE=-1.83D-09 OVMax= 1.18D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335692274423 Delta-E= -0.000000000331 Rises=F Damp=F + DIIS: error= 1.20D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692274423 IErMin= 4 ErrMin= 1.20D-06 + ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 9.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D+00-0.311D-01 0.489D+00 0.724D+00 + Coeff: -0.182D+00-0.311D-01 0.489D+00 0.724D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=2.49D-06 DE=-3.31D-10 OVMax= 1.53D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335692274707 Delta-E= -0.000000000283 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692274707 IErMin= 5 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 4.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D-01-0.150D-01-0.302D-01 0.116D+00 0.954D+00 + Coeff: -0.248D-01-0.150D-01-0.302D-01 0.116D+00 0.954D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=2.03D-06 DE=-2.83D-10 OVMax= 1.38D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335692274859 Delta-E= -0.000000000153 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692274859 IErMin= 5 ErrMin= 1.15D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 5.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-01 0.666D-02-0.106D+00-0.131D+00 0.364D-01 0.116D+01 + Coeff: 0.339D-01 0.666D-02-0.106D+00-0.131D+00 0.364D-01 0.116D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=2.67D-06 DE=-1.53D-10 OVMax= 1.77D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335692275047 Delta-E= -0.000000000187 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692275047 IErMin= 5 ErrMin= 1.15D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 4.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-01 0.431D-02-0.194D-01-0.392D-01-0.108D+00 0.154D+00 + Coeff-Com: 0.997D+00 + Coeff: 0.120D-01 0.431D-02-0.194D-01-0.392D-01-0.108D+00 0.154D+00 + Coeff: 0.997D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=2.31D-06 DE=-1.87D-10 OVMax= 1.51D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335692275205 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692275205 IErMin= 5 ErrMin= 1.15D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 3.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-02 0.234D-02-0.232D-02-0.139D-01-0.484D-01-0.194D-01 + Coeff-Com: 0.204D+00 0.873D+00 + Coeff: 0.510D-02 0.234D-02-0.232D-02-0.139D-01-0.484D-01-0.194D-01 + Coeff: 0.204D+00 0.873D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.97D-06 DE=-1.58D-10 OVMax= 1.30D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335692275340 Delta-E= -0.000000000135 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335692275340 IErMin= 5 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 3.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-02-0.624D-03-0.340D-01-0.287D-01 0.217D+00 0.345D+00 + Coeff-Com: -0.279D+01-0.218D+01 0.546D+01 + Coeff: 0.588D-02-0.624D-03-0.340D-01-0.287D-01 0.217D+00 0.345D+00 + Coeff: -0.279D+01-0.218D+01 0.546D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.38D-07 MaxDP=1.44D-05 DE=-1.35D-10 OVMax= 9.50D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335692276324 Delta-E= -0.000000000985 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335692276324 IErMin=10 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 3.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 21.26 CofMax= 10.00 Det=-7.31D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.93 CofMax= 10.00 Det=-7.93D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.38 CofMax= 10.00 Det=-1.03D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.365D-02 0.928D-01 0.154D+00-0.229D+01-0.643D+01 0.533D+01 + Coeff-Com: 0.414D+01 + Coeff: 0.365D-02 0.928D-01 0.154D+00-0.229D+01-0.643D+01 0.533D+01 + Coeff: 0.414D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=6.76D-05 DE=-9.85D-10 OVMax= 4.45D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335692280826 Delta-E= -0.000000004502 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 11 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692280826 IErMin= 8 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 3.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 13.46 CofMax= 10.00 Det=-1.01D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.10 CofMax= 10.00 Det=-1.09D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.70 CofMax= 10.00 Det=-1.29D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.45 CofMax= 10.00 Det=-1.35D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.374D+01-0.321D+01 0.469D+01 0.327D+01 + Coeff: -0.374D+01-0.321D+01 0.469D+01 0.327D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=2.62D-04 DE=-4.50D-09 OVMax= 1.73D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335692296567 Delta-E= -0.000000015741 Rises=F Damp=F + DIIS: error= 9.20D-07 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692296567 IErMin= 5 ErrMin= 9.20D-07 + ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 12.93 CofMax= 10.00 Det=-1.94D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.739D+01 0.308D+01 0.446D+01 0.852D+00 + Coeff: -0.739D+01 0.308D+01 0.446D+01 0.852D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=3.59D-04 DE=-1.57D-08 OVMax= 2.37D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335692313694 Delta-E= -0.000000017127 Rises=F Damp=F + DIIS: error= 6.93D-07 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692313694 IErMin= 5 ErrMin= 6.93D-07 + ErrMax= 6.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 3.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.698D+01 0.308D+01 0.403D+01 0.770D+00 0.966D-01 + Coeff: -0.698D+01 0.308D+01 0.403D+01 0.770D+00 0.966D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=4.74D-06 DE=-1.71D-08 OVMax= 3.14D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335692313887 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 6.88D-07 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692313887 IErMin= 6 ErrMin= 6.88D-07 + ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 3.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 23.40 CofMax= 10.00 Det=-3.07D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 22.22 CofMax= 10.00 Det=-4.31D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 22.41 CofMax= 10.00 Det=-4.31D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 20.36 CofMax= 10.00 Det=-5.13D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.13 CofMax= 10.00 Det=-1.55D-13 + Coeff-Com: -0.101D+02 0.111D+02 + Coeff: -0.101D+02 0.111D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=4.91D-05 DE=-1.93D-10 OVMax= 3.26D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335692315825 Delta-E= -0.000000001938 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335692315825 IErMin= 3 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.724D+01 0.773D+01 0.512D+00 + Coeff: -0.724D+01 0.773D+01 0.512D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.47D-07 MaxDP=1.14D-05 DE=-1.94D-09 OVMax= 7.58D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335692316262 Delta-E= -0.000000000438 Rises=F Damp=F + DIIS: error= 6.30D-07 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692316262 IErMin= 4 ErrMin= 6.30D-07 + ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D+01 0.263D+01 0.282D+00 0.632D+00 + Coeff: -0.254D+01 0.263D+01 0.282D+00 0.632D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.02D-07 MaxDP=4.62D-06 DE=-4.38D-10 OVMax= 3.06D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335692316437 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 6.30D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692316437 IErMin= 4 ErrMin= 6.30D-07 + ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D+01-0.432D+01-0.454D+00-0.394D+00 0.214D+01 + Coeff: 0.403D+01-0.432D+01-0.454D+00-0.394D+00 0.214D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.50D-07 MaxDP=9.93D-06 DE=-1.75D-10 OVMax= 6.60D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335692316810 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 6.26D-07 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692316810 IErMin= 6 ErrMin= 6.26D-07 + ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+01-0.143D+01-0.251D+00-0.479D+00 0.201D+00 0.161D+01 + Coeff: 0.135D+01-0.143D+01-0.251D+00-0.479D+00 0.201D+00 0.161D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.91D-07 MaxDP=1.21D-05 DE=-3.73D-10 OVMax= 8.02D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335692317259 Delta-E= -0.000000000449 Rises=F Damp=F + DIIS: error= 6.18D-07 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692317259 IErMin= 7 ErrMin= 6.18D-07 + ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 20.80 CofMax= 10.00 Det=-1.51D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.512D-02 0.594D-01-0.477D-01-0.202D+01 0.767D-01 0.293D+01 + Coeff: 0.512D-02 0.594D-01-0.477D-01-0.202D+01 0.767D-01 0.293D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.83D-06 MaxDP=4.32D-05 DE=-4.49D-10 OVMax= 2.87D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335692318814 Delta-E= -0.000000001555 Rises=F Damp=F + DIIS: error= 5.91D-07 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692318814 IErMin= 7 ErrMin= 5.91D-07 + ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 10.33 CofMax= 10.00 Det=-1.69D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.545D+00 0.163D+01 0.137D+00-0.921D+01 0.371D+01 0.418D+01 + Coeff: 0.545D+00 0.163D+01 0.137D+00-0.921D+01 0.371D+01 0.418D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.82D-04 DE=-1.55D-09 OVMax= 1.21D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335692324546 Delta-E= -0.000000005732 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692324546 IErMin= 7 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-12 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 10.72 CofMax= 10.00 Det=-1.92D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.673D+00 0.540D+01-0.961D+01-0.167D+01 0.454D+01 0.166D+01 + Coeff: 0.673D+00 0.540D+01-0.961D+01-0.167D+01 0.454D+01 0.166D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=3.23D-04 DE=-5.73D-09 OVMax= 2.15D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335692331398 Delta-E= -0.000000006852 Rises=F Damp=F + DIIS: error= 3.56D-07 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692331398 IErMin= 7 ErrMin= 3.56D-07 + ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 7.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D+00 0.559D+01-0.991D+01-0.179D+01 0.467D+01 0.175D+01 + Coeff-Com: -0.435D-01 + Coeff: 0.733D+00 0.559D+01-0.991D+01-0.179D+01 0.467D+01 0.175D+01 + Coeff: -0.435D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=3.74D-07 DE=-6.85D-09 OVMax= 2.46D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335692331403 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.69D-07 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692331403 IErMin= 7 ErrMin= 3.56D-07 + ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 7.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 50.35 CofMax= 10.00 Det=-1.13D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 24.04 CofMax= 10.00 Det=-3.34D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 26.88 CofMax= 10.00 Det=-3.68D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 25.22 CofMax= 10.00 Det=-5.34D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 26.24 CofMax= 10.00 Det=-5.56D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 26.46 CofMax= 10.00 Det=-5.65D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 21.08 CofMax= 10.00 Det=-1.52D-14 + Coeff-Com: 0.211D+02-0.201D+02 + Coeff: 0.211D+02-0.201D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=7.51D-06 DE=-5.34D-12 OVMax= 4.90D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335692331297 Delta-E= 0.000000000106 Rises=F Damp=F + DIIS: error= 2.49D-07 at cycle 24 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335692331403 IErMin= 3 ErrMin= 2.49D-07 + ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 9.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 14.39 CofMax= 10.00 Det=-1.04D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.250D+00 0.750D+00 + Coeff: 0.250D+00 0.750D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.25D-06 DE= 1.06D-10 OVMax= 1.50D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335692331329 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 2.45D-07 at cycle 25 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.335692331403 IErMin= 3 ErrMin= 2.45D-07 + ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 4.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-02 0.608D+00 0.389D+00 + Coeff: 0.292D-02 0.608D+00 0.389D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.26D-08 MaxDP=9.47D-07 DE=-3.27D-11 OVMax= 6.26D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335692331317 Delta-E= 0.000000000013 Rises=F Damp=F + DIIS: error= 2.47D-07 at cycle 26 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335692331403 IErMin= 3 ErrMin= 2.45D-07 + ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 4.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-01 0.284D+00 0.177D+00 0.560D+00 + Coeff: -0.210D-01 0.284D+00 0.177D+00 0.560D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.58D-09 MaxDP=9.00D-08 DE= 1.25D-11 OVMax= 5.39D-07 + + SCF Done: E(UB3LYP) = -186.335692331 A.U. after 32 cycles + NFock= 32 Conv=0.56D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7401 S= 0.9107 + = 0.00000000000 + KE= 1.859195163839D+02 PE=-5.593271949008D+02 EE= 1.268678601150D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7401, after 0.7677 + Leave Link 502 at Thu Jul 27 13:01:26 2023, MaxMem= 1879048192 cpu: 22.5 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:01:26 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:26 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:26 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.02009578D+00-1.23417183D-01 4.54000765D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003372615 0.001665134 0.007443856 + 2 8 0.000223554 -0.003559753 0.009042497 + 3 1 -0.002945485 -0.001121049 -0.007877165 + 4 1 -0.000639202 0.003066552 -0.008616811 + 5 7 0.000030447 -0.000078474 0.000014035 + 6 1 -0.000041930 0.000027590 -0.000006412 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009042497 RMS 0.004217034 + Leave Link 716 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016185796 RMS 0.004674684 + Search for a saddle point. + Step number 9 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 5 6 + 7 8 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38743 + R2 0.00846 0.39468 + R3 0.04311 -0.00424 0.34116 + R4 -0.01856 0.00023 0.02347 0.01778 + R5 -0.00480 0.00020 0.00351 -0.00476 0.39492 + A1 0.09095 0.00785 0.00311 0.00187 0.00050 + A2 0.06950 0.00329 0.00380 0.00829 0.00111 + A3 0.00254 -0.00022 0.00339 0.00667 -0.00304 + A4 0.00185 -0.00040 -0.00721 -0.00984 0.00413 + D1 0.01195 -0.00172 -0.01128 0.00053 -0.00004 + D2 0.00215 -0.00033 -0.00026 0.00005 0.00035 + D3 -0.00028 -0.00012 0.00417 0.00054 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02664 0.19423 + A3 0.00012 0.00591 0.02180 + A4 -0.00116 0.00168 -0.01115 0.01249 + D1 -0.00554 -0.01015 -0.00051 -0.00151 0.03642 + D2 -0.00031 0.00269 0.00236 0.00189 -0.00099 + D3 0.00027 0.00324 0.00228 0.00041 -0.00026 + D2 D3 + D2 0.00216 + D3 0.00121 0.00062 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00016 -0.00014 0.00471 0.01157 0.03402 + Eigenvalues --- 0.17288 0.22806 0.33346 0.39442 0.39526 + Eigenvalues --- 0.472861000.00000 + Eigenvectors required to have negative eigenvalues: + D3 D2 A4 A3 R4 + 1 0.94877 -0.25315 -0.13540 -0.12776 -0.02926 + R3 A2 R1 A1 R5 + 1 -0.01195 -0.00738 0.00541 -0.00243 0.00089 + Eigenvalue 2 is -1.35D-04 should be greater than 0.000000 Eigenvector: + D2 A4 A3 R4 D3 + 1 0.73434 -0.55626 -0.30232 -0.23350 0.06899 + A2 R1 R3 A1 R5 + 1 0.01752 -0.01548 0.00877 0.00338 -0.00026 + RFO step: Lambda0=1.577655406D-06 Lambda=-1.38539657D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.374 + Iteration 1 RMS(Cart)= 0.02565842 RMS(Int)= 0.00126414 + Iteration 2 RMS(Cart)= 0.00091175 RMS(Int)= 0.00000173 + Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.38D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58466 -0.00021 0.00000 -0.00123 -0.00123 2.58343 + R2 1.94566 0.00001 0.00000 0.00003 0.00003 1.94568 + R3 1.83897 0.00045 0.00000 0.00084 0.00084 1.83981 + R4 3.66676 -0.00004 0.00000 -0.01818 -0.01818 3.64858 + R5 1.96257 -0.00001 0.00000 -0.00003 -0.00003 1.96254 + A1 1.76834 0.00002 0.00000 0.00026 0.00026 1.76860 + A2 1.82733 0.00001 0.00000 0.00119 0.00119 1.82852 + A3 3.02067 -0.00007 0.00000 -0.02333 -0.02333 2.99734 + A4 2.82100 -0.00001 0.00000 -0.03998 -0.03998 2.78102 + D1 -2.64546 -0.01619 0.00000 0.00000 0.00000 -2.64546 + D2 1.40445 -0.00003 0.00000 0.02983 0.02983 1.43428 + D3 -0.22032 -0.00003 0.00000 0.03738 0.03738 -0.18294 + Item Value Threshold Converged? + Maximum Force 0.000448 0.000450 YES + RMS Force 0.000151 0.000300 YES + Maximum Displacement 0.033832 0.001800 NO + RMS Displacement 0.025651 0.001200 NO + Predicted change in Energy=-1.675081D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.843781 -1.553876 -0.003202 + 2 8 0 -0.688580 -2.213886 -0.317591 + 3 1 0 -2.426696 -2.324463 0.352473 + 4 1 0 0.013834 -1.547711 -0.214204 + 5 7 0 1.396687 -0.287344 0.262207 + 6 1 0 2.014748 0.298433 0.856696 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367093 0.000000 + 3 H 1.029611 1.866081 0.000000 + 4 H 1.869570 0.973583 2.623100 0.000000 + 5 N 3.489295 2.897597 4.333158 1.930745 0.000000 + 6 H 4.365629 3.872813 5.182687 2.925531 1.038533 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.01D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380120 -0.566962 -0.079042 + 2 8 0 0.729668 0.632119 0.010739 + 3 1 0 2.213217 -0.389023 0.499220 + 4 1 0 -0.212635 0.411879 -0.096137 + 5 7 0 -2.076144 -0.089792 -0.037530 + 6 1 0 -2.965764 -0.482525 0.327008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0357519 4.6015221 4.1785013 + Leave Link 202 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2973654319 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000432 -0.000016 -0.000450 Ang= -0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7400 S= 0.9107 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289985819992 + Leave Link 401 at Thu Jul 27 13:01:27 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335219032818 + DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335219032818 IErMin= 1 ErrMin= 2.47D-03 + ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-04 BMatP= 8.76D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.746 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.85D-04 MaxDP=4.80D-03 OVMax= 1.45D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335642577139 Delta-E= -0.000423544321 Rises=F Damp=F + DIIS: error= 8.40D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335642577139 IErMin= 2 ErrMin= 8.40D-04 + ErrMax= 8.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 8.76D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.40D-03 + Coeff-Com: -0.983D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.974D-01 0.110D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.35D-05 MaxDP=1.14D-03 DE=-4.24D-04 OVMax= 6.12D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335684102601 Delta-E= -0.000041525462 Rises=F Damp=F + DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335684102601 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 4.17D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 + Coeff-Com: -0.300D-01 0.131D+00 0.899D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.299D-01 0.131D+00 0.899D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=4.41D-04 DE=-4.15D-05 OVMax= 2.72D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335688760385 Delta-E= -0.000004657784 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335688760385 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 9.35D-06 + IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 + Coeff-Com: 0.608D-02-0.230D+00 0.678D+00 0.546D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.239D-02-0.904D-01 0.266D+00 0.822D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.14D-05 MaxDP=4.97D-04 DE=-4.66D-06 OVMax= 1.45D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335688801092 Delta-E= -0.000000040707 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335688801092 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 9.35D-06 + IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 + Coeff-Com: 0.986D-02-0.163D+00-0.126D-01 0.674D+00 0.492D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.497D+00 0.503D+00 + Coeff: 0.355D-02-0.589D-01-0.454D-02 0.561D+00 0.499D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.84D-05 MaxDP=3.01D-04 DE=-4.07D-08 OVMax= 1.06D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335692753718 Delta-E= -0.000003952626 Rises=F Damp=F + DIIS: error= 6.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692753718 IErMin= 6 ErrMin= 6.57D-05 + ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-07 BMatP= 9.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-02-0.526D-01-0.135D+00 0.205D+00 0.319D+00 0.660D+00 + Coeff: 0.403D-02-0.526D-01-0.135D+00 0.205D+00 0.319D+00 0.660D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.04D-06 MaxDP=9.48D-05 DE=-3.95D-06 OVMax= 5.31D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335693756025 Delta-E= -0.000001002307 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693756025 IErMin= 1 ErrMin= 5.34D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.04D-06 MaxDP=9.48D-05 DE=-1.00D-06 OVMax= 6.67D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693758370 Delta-E= -0.000000002345 Rises=F Damp=F + DIIS: error= 9.40D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335693758370 IErMin= 1 ErrMin= 5.34D-06 + ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D+00 0.442D+00 + Coeff: 0.558D+00 0.442D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=1.80D-05 DE=-2.35D-09 OVMax= 4.47D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693763850 Delta-E= -0.000000005480 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693763850 IErMin= 3 ErrMin= 2.69D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.217D+00 0.652D+00 + Coeff: 0.131D+00 0.217D+00 0.652D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=4.41D-06 DE=-5.48D-09 OVMax= 1.70D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693764716 Delta-E= -0.000000000866 Rises=F Damp=F + DIIS: error= 2.06D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693764716 IErMin= 4 ErrMin= 2.06D-06 + ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-10 BMatP= 2.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D+00-0.622D-01 0.450D+00 0.819D+00 + Coeff: -0.206D+00-0.622D-01 0.450D+00 0.819D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.14D-07 MaxDP=4.29D-06 DE=-8.66D-10 OVMax= 2.74D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693765563 Delta-E= -0.000000000846 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693765563 IErMin= 5 ErrMin= 2.00D-06 + ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 9.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-01-0.231D-01-0.318D-02 0.178D+00 0.888D+00 + Coeff: -0.399D-01-0.231D-01-0.318D-02 0.178D+00 0.888D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=3.23D-06 DE=-8.46D-10 OVMax= 2.19D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693765984 Delta-E= -0.000000000421 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693765984 IErMin= 6 ErrMin= 1.98D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-01 0.957D-02-0.817D-01-0.128D+00-0.119D-01 0.118D+01 + Coeff: 0.309D-01 0.957D-02-0.817D-01-0.128D+00-0.119D-01 0.118D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=4.42D-06 DE=-4.21D-10 OVMax= 3.03D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693766535 Delta-E= -0.000000000552 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693766535 IErMin= 7 ErrMin= 1.98D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02 0.147D-02 0.117D-02-0.117D-01-0.758D-01 0.684D-02 + Coeff-Com: 0.108D+01 + Coeff: 0.115D-02 0.147D-02 0.117D-02-0.117D-01-0.758D-01 0.684D-02 + Coeff: 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=3.86D-06 DE=-5.52D-10 OVMax= 2.65D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693767012 Delta-E= -0.000000000477 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693767012 IErMin= 8 ErrMin= 1.98D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-01-0.892D-02 0.593D-01 0.100D+00 0.490D-01-0.735D+00 + Coeff-Com: -0.977D-01 0.166D+01 + Coeff: -0.259D-01-0.892D-02 0.593D-01 0.100D+00 0.490D-01-0.735D+00 + Coeff: -0.977D-01 0.166D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=7.32D-06 DE=-4.77D-10 OVMax= 5.00D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693767912 Delta-E= -0.000000000899 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693767912 IErMin= 9 ErrMin= 1.98D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.385D-01-0.202D-01 0.584D-01 0.155D+00 0.422D+00-0.644D+00 + Coeff-Com: -0.422D+01 0.814D+00 0.448D+01 + Coeff: -0.385D-01-0.202D-01 0.584D-01 0.155D+00 0.422D+00-0.644D+00 + Coeff: -0.422D+01 0.814D+00 0.448D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=4.33D-05 DE=-8.99D-10 OVMax= 2.96D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335693773175 Delta-E= -0.000000005263 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693773175 IErMin=10 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-01 0.863D-02-0.314D+00-0.357D+00 0.875D+00 0.386D+01 + Coeff-Com: -0.919D+01-0.975D+01 0.811D+01 0.766D+01 + Coeff: 0.854D-01 0.863D-02-0.314D+00-0.357D+00 0.875D+00 0.386D+01 + Coeff: -0.919D+01-0.975D+01 0.811D+01 0.766D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.71D-05 MaxDP=4.03D-04 DE=-5.26D-09 OVMax= 2.74D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693817457 Delta-E= -0.000000044281 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335693817457 IErMin=11 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 1.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-01 0.656D-02-0.791D-01-0.107D+00 0.343D+00 0.711D+00 + Coeff-Com: -0.220D+01 0.278D+00-0.165D+01 0.200D+01 0.169D+01 + Coeff: 0.201D-01 0.656D-02-0.791D-01-0.107D+00 0.343D+00 0.711D+00 + Coeff: -0.220D+01 0.278D+00-0.165D+01 0.200D+01 0.169D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.71D-05 MaxDP=4.05D-04 DE=-4.43D-08 OVMax= 2.75D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693853660 Delta-E= -0.000000036203 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335693853660 IErMin=12 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 8.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-01-0.427D-02-0.135D+00-0.105D+00 0.747D+00 0.169D+01 + Coeff-Com: -0.747D+01-0.280D+01 0.397D+01 0.493D+01-0.129D+01 0.144D+01 + Coeff: 0.183D-01-0.427D-02-0.135D+00-0.105D+00 0.747D+00 0.169D+01 + Coeff: -0.747D+01-0.280D+01 0.397D+01 0.493D+01-0.129D+01 0.144D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.86D-06 MaxDP=8.75D-05 DE=-3.62D-08 OVMax= 5.93D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335693860408 Delta-E= -0.000000006749 Rises=F Damp=F + DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335693860408 IErMin=13 ErrMin= 1.22D-06 + ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 8.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-01 0.134D-01-0.456D-01-0.141D+00 0.249D+00 0.768D+00 + Coeff-Com: -0.194D+01-0.263D+01 0.368D+01 0.248D+00-0.334D+01 0.235D+00 + Coeff-Com: 0.388D+01 + Coeff: 0.215D-01 0.134D-01-0.456D-01-0.141D+00 0.249D+00 0.768D+00 + Coeff: -0.194D+01-0.263D+01 0.368D+01 0.248D+00-0.334D+01 0.235D+00 + Coeff: 0.388D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.73D-05 MaxDP=1.46D-03 DE=-6.75D-09 OVMax= 9.85D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335693916165 Delta-E= -0.000000055757 Rises=F Damp=F + DIIS: error= 4.50D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.335693916165 IErMin=13 ErrMin= 1.22D-06 + ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 5.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-01 0.136D-01-0.620D-01-0.159D+00 0.287D+00 0.999D+00 + Coeff-Com: -0.247D+01-0.325D+01 0.417D+01 0.773D+00-0.336D+01 0.189D-01 + Coeff-Com: 0.397D+01 0.300D-01 + Coeff: 0.261D-01 0.136D-01-0.620D-01-0.159D+00 0.287D+00 0.999D+00 + Coeff: -0.247D+01-0.325D+01 0.417D+01 0.773D+00-0.336D+01 0.189D-01 + Coeff: 0.397D+01 0.300D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=2.85D-06 DE=-5.58D-08 OVMax= 1.85D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335693916188 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.335693916188 IErMin=13 ErrMin= 1.22D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 21.13 CofMax= 10.00 Det=-3.05D-15 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 21.65 CofMax= 10.00 Det=-3.21D-15 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 20.49 CofMax= 10.00 Det=-3.25D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 21.08 CofMax= 10.00 Det=-3.26D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 24.88 CofMax= 10.00 Det=-3.57D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 32.08 CofMax= 10.00 Det=-7.89D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 31.59 CofMax= 10.00 Det=-8.04D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 31.40 CofMax= 10.00 Det=-8.07D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 31.58 CofMax= 10.00 Det=-8.18D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 28.33 CofMax= 10.00 Det=-1.10D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 26.84 CofMax= 10.00 Det=-1.19D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 24.91 CofMax= 10.00 Det=-3.31D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 26.70 CofMax= 10.00 Det=-7.19D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 26.20 CofMax= 10.00 Det=-1.84D-12 + Coeff-Com: -0.252D+02 0.262D+02 + Coeff: -0.252D+02 0.262D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=7.17D-05 DE=-2.34D-11 OVMax= 4.64D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335693916275 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 9.97D-08 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693916275 IErMin= 3 ErrMin= 9.97D-08 + ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 1.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 10.88 CofMax= 10.00 Det=-1.11D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.930D-03 0.100D+01 + Coeff: -0.930D-03 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.34D-08 MaxDP=3.94D-07 DE=-8.68D-11 OVMax= 2.32D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335693916276 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.00D-07 at cycle 17 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693916276 IErMin= 2 ErrMin= 9.97D-08 + ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 1.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D-02 0.570D+00 0.433D+00 + Coeff: -0.284D-02 0.570D+00 0.433D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=1.67D-07 DE=-6.25D-13 OVMax= 6.16D-07 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335693916276 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 9.87D-08 at cycle 18 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693916276 IErMin= 4 ErrMin= 9.87D-08 + ErrMax= 9.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 1.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-02 0.168D+00 0.993D-01 0.734D+00 + Coeff: -0.118D-02 0.168D+00 0.993D-01 0.734D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.53D-09 MaxDP=9.17D-08 DE=-2.27D-13 OVMax= 5.93D-07 + + SCF Done: E(UB3LYP) = -186.335693916 A.U. after 24 cycles + NFock= 24 Conv=0.65D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7373 S= 0.9097 + = 0.00000000000 + KE= 1.859195655941D+02 PE=-5.595066559929D+02 EE= 1.269540310507D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7373, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 16.6 elap: 2.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.00213026D+00-1.24688757D-01 4.81472188D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003342857 0.001938468 0.007349603 + 2 8 0.000279527 -0.003289257 0.009108865 + 3 1 -0.002940195 -0.001399281 -0.007806832 + 4 1 -0.000693917 0.002796518 -0.008641799 + 5 7 0.000058486 -0.000053586 -0.000010428 + 6 1 -0.000046758 0.000007139 0.000000592 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009108865 RMS 0.004198932 + Leave Link 716 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016136838 RMS 0.004660639 + Search for a saddle point. + Step number 10 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 5 6 + 7 8 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38760 + R2 0.00845 0.39468 + R3 0.04266 -0.00421 0.34230 + R4 -0.01856 0.00024 0.02362 0.01783 + R5 -0.00477 0.00020 0.00344 -0.00479 0.39493 + A1 0.09092 0.00785 0.00317 0.00189 0.00050 + A2 0.06947 0.00329 0.00385 0.00830 0.00110 + A3 0.00217 -0.00018 0.00455 0.00677 -0.00312 + A4 0.00146 -0.00033 -0.00554 -0.00980 0.00395 + D1 0.01189 -0.00172 -0.01113 0.00058 -0.00005 + D2 0.00128 -0.00032 0.00077 -0.00025 0.00047 + D3 0.00129 -0.00020 0.00080 0.00079 -0.00011 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02664 0.19424 + A3 0.00018 0.00596 0.02197 + A4 -0.00104 0.00180 -0.01093 0.01195 + D1 -0.00553 -0.01014 -0.00031 -0.00117 0.03644 + D2 -0.00037 0.00255 0.00158 0.00218 -0.00095 + D3 0.00020 0.00325 0.00276 0.00028 -0.00071 + D2 D3 + D2 0.00186 + D3 0.00125 0.00120 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00019 0.00016 0.00452 0.01166 0.03391 + Eigenvalues --- 0.17295 0.22818 0.33451 0.39443 0.39526 + Eigenvalues --- 0.472851000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.69187 -0.58495 -0.29029 -0.24785 0.18089 + A2 R1 R3 A1 R5 + 1 0.01785 -0.01629 0.01132 0.00391 -0.00058 + RFO step: Lambda0=5.357453493D-06 Lambda=-2.21400614D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.445 + Iteration 1 RMS(Cart)= 0.02412855 RMS(Int)= 0.00113358 + Iteration 2 RMS(Cart)= 0.00172006 RMS(Int)= 0.00000604 + Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58343 -0.00019 0.00000 0.00065 0.00065 2.58408 + R2 1.94568 0.00002 0.00000 -0.00001 -0.00001 1.94568 + R3 1.83981 0.00047 0.00000 0.00004 0.00004 1.83985 + R4 3.64858 -0.00002 0.00000 0.01517 0.01517 3.66375 + R5 1.96254 -0.00002 0.00000 -0.00002 -0.00002 1.96253 + A1 1.76860 0.00002 0.00000 -0.00011 -0.00011 1.76849 + A2 1.82852 0.00001 0.00000 -0.00080 -0.00080 1.82773 + A3 2.99734 -0.00003 0.00000 0.02253 0.02253 3.01987 + A4 2.78102 -0.00004 0.00000 0.04157 0.04157 2.82259 + D1 -2.64546 -0.01614 0.00000 0.00000 0.00000 -2.64546 + D2 1.43428 -0.00001 0.00000 -0.05048 -0.05048 1.38380 + D3 -0.18294 -0.00003 0.00000 -0.02689 -0.02689 -0.20983 + Item Value Threshold Converged? + Maximum Force 0.000471 0.000450 NO + RMS Force 0.000154 0.000300 YES + Maximum Displacement 0.034925 0.001800 NO + RMS Displacement 0.025329 0.001200 NO + Predicted change in Energy= 1.102169D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.846547 -1.554244 0.008889 + 2 8 0 -0.695853 -2.211351 -0.328750 + 3 1 0 -2.434980 -2.332654 0.337394 + 4 1 0 0.010860 -1.553789 -0.201955 + 5 7 0 1.402931 -0.293615 0.280689 + 6 1 0 2.029800 0.316806 0.840111 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367438 0.000000 + 3 H 1.029608 1.866287 0.000000 + 4 H 1.869335 0.973605 2.622911 0.000000 + 5 N 3.496022 2.907580 4.346316 1.938775 0.000000 + 6 H 4.383814 3.897050 5.215998 2.942983 1.038524 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.26D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380673 -0.569786 -0.076180 + 2 8 0 0.735021 0.632736 0.007256 + 3 1 0 2.223554 -0.386183 0.485900 + 4 1 0 -0.209363 0.413156 -0.081226 + 5 7 0 -2.081645 -0.087674 -0.030449 + 6 1 0 -2.987554 -0.486645 0.283687 + --------------------------------------------------------------------- + Rotational constants (GHZ): 42.0385994 4.5769496 4.1546173 + Leave Link 202 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2198655282 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:30 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:31 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:31 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000170 0.000007 0.000534 Ang= 0.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7375 S= 0.9098 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289616553766 + Leave Link 401 at Thu Jul 27 13:01:31 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335176797913 + DIIS: error= 2.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335176797913 IErMin= 1 ErrMin= 2.60D-03 + ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-04 BMatP= 9.49D-04 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.709 Goal= None Shift= 0.000 + Gap= 0.748 Goal= None Shift= 0.000 + GapD= 0.709 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.96D-04 MaxDP=5.09D-03 OVMax= 1.46D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335636983567 Delta-E= -0.000460185654 Rises=F Damp=F + DIIS: error= 8.88D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335636983567 IErMin= 2 ErrMin= 8.88D-04 + ErrMax= 8.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 9.49D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 + Coeff-Com: -0.976D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.968D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.69D-05 MaxDP=1.23D-03 DE=-4.60D-04 OVMax= 7.07D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335682608873 Delta-E= -0.000045625305 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335682608873 IErMin= 3 ErrMin= 2.19D-04 + ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 4.57D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 + Coeff-Com: -0.234D-01 0.393D-01 0.984D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.392D-01 0.984D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.12D-05 MaxDP=5.08D-04 DE=-4.56D-05 OVMax= 3.01D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335689057561 Delta-E= -0.000006448689 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335689057561 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-06 BMatP= 7.72D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: 0.712D-02-0.227D+00 0.590D+00 0.630D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.711D-02-0.227D+00 0.589D+00 0.631D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.06D-05 MaxDP=2.41D-04 DE=-6.45D-06 OVMax= 1.40D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335691536257 Delta-E= -0.000002478696 Rises=F Damp=F + DIIS: error= 7.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335691536257 IErMin= 5 ErrMin= 7.16D-05 + ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 7.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.168D+00 0.180D+00 0.389D+00 0.589D+00 + Coeff: 0.100D-01-0.168D+00 0.180D+00 0.389D+00 0.589D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.77D-06 MaxDP=1.03D-04 DE=-2.48D-06 OVMax= 6.79D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335692715471 Delta-E= -0.000001179214 Rises=F Damp=F + DIIS: error= 2.89D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335692715471 IErMin= 1 ErrMin= 2.89D-05 + ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.77D-06 MaxDP=1.03D-04 DE=-1.18D-06 OVMax= 2.67D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335692673552 Delta-E= 0.000000041919 Rises=F Damp=F + DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335692715471 IErMin= 1 ErrMin= 2.89D-05 + ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 2.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.635D+00 0.365D+00 + Coeff: 0.635D+00 0.365D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.98D-06 MaxDP=5.80D-05 DE= 4.19D-08 OVMax= 1.60D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335692787718 Delta-E= -0.000000114166 Rises=F Damp=F + DIIS: error= 6.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335692787718 IErMin= 3 ErrMin= 6.47D-06 + ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 2.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+00 0.145D+00 0.671D+00 + Coeff: 0.183D+00 0.145D+00 0.671D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.86D-07 MaxDP=1.57D-05 DE=-1.14D-07 OVMax= 5.76D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335692793276 Delta-E= -0.000000005558 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692793276 IErMin= 4 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 1.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00-0.115D+00 0.343D+00 0.987D+00 + Coeff: -0.215D+00-0.115D+00 0.343D+00 0.987D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=1.23D-05 DE=-5.56D-09 OVMax= 6.76D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335692797002 Delta-E= -0.000000003726 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692797002 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D+00-0.626D-01 0.697D-01 0.357D+00 0.739D+00 + Coeff: -0.103D+00-0.626D-01 0.697D-01 0.357D+00 0.739D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.94D-07 MaxDP=3.42D-06 DE=-3.73D-09 OVMax= 2.01D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335692797532 Delta-E= -0.000000000529 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692797532 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 4.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01-0.889D-02-0.180D-01 0.390D-02 0.228D+00 0.805D+00 + Coeff: -0.108D-01-0.889D-02-0.180D-01 0.390D-02 0.228D+00 0.805D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=3.09D-06 DE=-5.29D-10 OVMax= 2.03D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335692797913 Delta-E= -0.000000000382 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692797913 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-01 0.143D-01-0.152D-01-0.858D-01-0.159D+00 0.134D+00 + Coeff-Com: 0.109D+01 + Coeff: 0.249D-01 0.143D-01-0.152D-01-0.858D-01-0.159D+00 0.134D+00 + Coeff: 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=4.39D-06 DE=-3.82D-10 OVMax= 2.85D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335692798429 Delta-E= -0.000000000515 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692798429 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-03-0.129D-03 0.198D-03 0.885D-03 0.438D-02-0.444D-01 + Coeff-Com: -0.115D+00 0.115D+01 + Coeff: -0.176D-03-0.129D-03 0.198D-03 0.885D-03 0.438D-02-0.444D-01 + Coeff: -0.115D+00 0.115D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=4.15D-06 DE=-5.15D-10 OVMax= 2.70D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335692798912 Delta-E= -0.000000000483 Rises=F Damp=F + DIIS: error= 1.98D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335692798912 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-03 0.394D-03 0.303D-03 0.164D-02-0.275D-02 0.299D-01 + Coeff-Com: -0.391D-02-0.206D+01 0.303D+01 + Coeff: 0.421D-03 0.394D-03 0.303D-03 0.164D-02-0.275D-02 0.299D-01 + Coeff: -0.391D-02-0.206D+01 0.303D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.44D-07 MaxDP=1.16D-05 DE=-4.83D-10 OVMax= 7.54D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335692800255 Delta-E= -0.000000001343 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335692800255 IErMin= 5 ErrMin= 1.96D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.622D-01 0.366D-01-0.446D-01-0.219D+00-0.438D+00 0.532D+00 + Coeff-Com: 0.323D+01-0.699D+01-0.289D+01 0.772D+01 + Coeff: 0.622D-01 0.366D-01-0.446D-01-0.219D+00-0.438D+00 0.532D+00 + Coeff: 0.323D+01-0.699D+01-0.289D+01 0.772D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.49D-06 MaxDP=8.53D-05 DE=-1.34D-09 OVMax= 5.57D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335692810000 Delta-E= -0.000000009745 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335692810000 IErMin=11 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 22.29 CofMax= 10.00 Det=-1.64D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 22.12 CofMax= 10.00 Det=-3.19D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 21.70 CofMax= 10.00 Det=-3.26D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 21.15 CofMax= 10.00 Det=-3.26D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 20.36 CofMax= 10.00 Det=-3.49D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 18.30 CofMax= 10.00 Det=-3.49D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.86 CofMax= 10.00 Det=-4.65D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 12.18 CofMax= 10.00 Det=-4.76D-14 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.360D+00-0.289D+01 0.425D+01 + Coeff: -0.360D+00-0.289D+01 0.425D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.83D-05 MaxDP=2.84D-04 DE=-9.74D-09 OVMax= 1.86D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335692840438 Delta-E= -0.000000030439 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692840438 IErMin= 4 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-11 BMatP= 1.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D+01-0.877D+01 0.165D+01 0.269D+01 + Coeff: 0.542D+01-0.877D+01 0.165D+01 0.269D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=7.03D-04 DE=-3.04D-08 OVMax= 4.61D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335692902253 Delta-E= -0.000000061815 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692902253 IErMin= 5 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 9.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.569D+01-0.926D+01 0.175D+01 0.288D+01-0.632D-01 + Coeff: 0.569D+01-0.926D+01 0.175D+01 0.288D+01-0.632D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=6.45D-06 DE=-6.18D-08 OVMax= 4.25D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335692902726 Delta-E= -0.000000000473 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692902726 IErMin= 5 ErrMin= 1.29D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 9.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D+01-0.379D+01 0.159D+01 0.988D+00 0.875D+01-0.793D+01 + Coeff: 0.140D+01-0.379D+01 0.159D+01 0.988D+00 0.875D+01-0.793D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=2.33D-04 DE=-4.73D-10 OVMax= 1.54D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335692918918 Delta-E= -0.000000016192 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692918918 IErMin= 7 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 9.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 33.83 CofMax= 10.00 Det=-5.49D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 28.63 CofMax= 10.00 Det=-7.77D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 29.42 CofMax= 10.00 Det=-7.96D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 28.54 CofMax= 10.00 Det=-9.12D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 14.21 CofMax= 10.00 Det=-5.07D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.105D+01-0.461D-01 + Coeff: 0.105D+01-0.461D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.57D-05 MaxDP=2.42D-04 DE=-1.62D-08 OVMax= 1.60D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335692902105 Delta-E= 0.000000016813 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335692918918 IErMin= 3 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D+01 0.248D+01 0.880D+00 + Coeff: -0.236D+01 0.248D+01 0.880D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.77D-05 MaxDP=5.80D-04 DE= 1.68D-08 OVMax= 3.83D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335692938550 Delta-E= -0.000000036445 Rises=F Damp=F + DIIS: error= 8.55D-07 at cycle 17 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692938550 IErMin= 4 ErrMin= 8.55D-07 + ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 1.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D+01 0.157D+01 0.401D+00 0.849D+00 + Coeff: -0.182D+01 0.157D+01 0.401D+00 0.849D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=2.77D-04 DE=-3.64D-08 OVMax= 1.83D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335692951221 Delta-E= -0.000000012670 Rises=F Damp=F + DIIS: error= 6.69D-07 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692951221 IErMin= 5 ErrMin= 6.69D-07 + ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 3.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D+00 0.176D+00-0.314D+00 0.821D+00 0.113D+01 + Coeff: -0.810D+00 0.176D+00-0.314D+00 0.821D+00 0.113D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.05D-05 MaxDP=6.17D-04 DE=-1.27D-08 OVMax= 4.10D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335692968262 Delta-E= -0.000000017041 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692968262 IErMin= 5 ErrMin= 6.69D-07 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D+01 0.783D+00 0.218D-01 0.103D+01 0.363D+00 0.310D+00 + Coeff: -0.150D+01 0.783D+00 0.218D-01 0.103D+01 0.363D+00 0.310D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=6.21D-05 DE=-1.70D-08 OVMax= 4.14D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335692969124 Delta-E= -0.000000000862 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335692969124 IErMin= 5 ErrMin= 6.69D-07 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D+01 0.145D+01 0.425D+00 0.111D+01-0.478D+00-0.244D+01 + Coeff-Com: 0.298D+01 + Coeff: -0.205D+01 0.145D+01 0.425D+00 0.111D+01-0.478D+00-0.244D+01 + Coeff: 0.298D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.88D-05 DE=-8.62D-10 OVMax= 1.23D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335692969382 Delta-E= -0.000000000258 Rises=F Damp=F + DIIS: error= 8.83D-07 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335692969382 IErMin= 5 ErrMin= 6.69D-07 + ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D+00-0.302D+00-0.114D+00-0.113D+00 0.769D-01-0.157D+01 + Coeff-Com: 0.194D+00 0.248D+01 + Coeff: 0.348D+00-0.302D+00-0.114D+00-0.113D+00 0.769D-01-0.157D+01 + Coeff: 0.194D+00 0.248D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.16D-04 DE=-2.58D-10 OVMax= 1.44D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335692970999 Delta-E= -0.000000001617 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335692970999 IErMin= 9 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+01-0.857D+00-0.314D+00-0.609D+00 0.407D+00 0.119D+00 + Coeff-Com: -0.149D+01 0.179D+01 0.782D+00 + Coeff: 0.118D+01-0.857D+00-0.314D+00-0.609D+00 0.407D+00 0.119D+00 + Coeff: -0.149D+01 0.179D+01 0.782D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.08D-06 MaxDP=7.71D-05 DE=-1.62D-09 OVMax= 5.15D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335692971108 Delta-E= -0.000000000109 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 23 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335692971108 IErMin= 9 ErrMin= 1.70D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 3.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D+00-0.243D+00-0.964D-01-0.177D+00 0.140D+00 0.304D+00 + Coeff-Com: -0.343D+00 0.774D-01 0.126D+00 0.878D+00 + Coeff: 0.334D+00-0.243D+00-0.964D-01-0.177D+00 0.140D+00 0.304D+00 + Coeff: -0.343D+00 0.774D-01 0.126D+00 0.878D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.53D-08 MaxDP=6.14D-07 DE=-1.09D-10 OVMax= 3.52D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335692971109 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.39D-08 at cycle 24 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335692971109 IErMin=11 ErrMin= 6.39D-08 + ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 2.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00 0.867D-01 0.337D-01 0.556D-01-0.464D-01-0.525D-01 + Coeff-Com: 0.254D+00-0.221D+00-0.870D-01-0.422D-01 0.113D+01 + Coeff: -0.113D+00 0.867D-01 0.337D-01 0.556D-01-0.464D-01-0.525D-01 + Coeff: 0.254D+00-0.221D+00-0.870D-01-0.422D-01 0.113D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.51D-07 MaxDP=5.34D-06 DE=-6.82D-13 OVMax= 3.56D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335692971109 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.76D-09 at cycle 25 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335692971109 IErMin=12 ErrMin= 4.76D-09 + ErrMax= 4.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 2.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.492D-02-0.284D-02 0.385D-04-0.227D-02-0.230D-02-0.222D-01 + Coeff-Com: -0.144D-01 0.376D-01 0.186D-01-0.353D-01-0.137D+00 0.115D+01 + Coeff: 0.492D-02-0.284D-02 0.385D-04-0.227D-02-0.230D-02-0.222D-01 + Coeff: -0.144D-01 0.376D-01 0.186D-01-0.353D-01-0.137D+00 0.115D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.01D-09 MaxDP=1.10D-07 DE=-7.11D-13 OVMax= 7.09D-07 + + SCF Done: E(UB3LYP) = -186.335692971 A.U. after 30 cycles + NFock= 30 Conv=0.70D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7401 S= 0.9107 + = 0.00000000000 + KE= 1.859192994529D+02 PE=-5.593588363922D+02 EE= 1.268839784400D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7401, after 0.7677 + Leave Link 502 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 20.5 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 2.3 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.02041785D+00-1.24684290D-01 4.52434027D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003248547 0.001756938 0.007490931 + 2 8 0.000673497 -0.003441572 0.009024541 + 3 1 -0.002949008 -0.001104314 -0.007880325 + 4 1 -0.000977611 0.002825629 -0.008639028 + 5 7 0.000041932 -0.000063265 -0.000001394 + 6 1 -0.000037356 0.000026583 0.000005275 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009024541 RMS 0.004210375 + Leave Link 716 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016189518 RMS 0.004673631 + Search for a saddle point. + Step number 11 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 5 6 7 + 8 9 10 11 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38772 + R2 0.00844 0.39468 + R3 0.04222 -0.00419 0.34333 + R4 -0.01816 0.00021 0.02218 0.01768 + R5 -0.00474 0.00020 0.00338 -0.00470 0.39493 + A1 0.09087 0.00785 0.00326 0.00183 0.00049 + A2 0.06932 0.00330 0.00416 0.00788 0.00109 + A3 0.00214 -0.00019 0.00427 0.00642 -0.00307 + A4 0.00141 -0.00034 -0.00547 -0.00980 0.00396 + D1 0.01184 -0.00172 -0.01107 0.00041 -0.00005 + D2 0.00340 -0.00041 -0.00583 -0.00055 0.00078 + D3 -0.00002 -0.00016 0.00447 0.00076 -0.00023 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02666 0.19429 + A3 0.00015 0.00579 0.02162 + A4 -0.00105 0.00179 -0.01093 0.01205 + D1 -0.00552 -0.01011 -0.00037 -0.00119 0.03644 + D2 -0.00052 0.00043 0.00037 0.00206 -0.00153 + D3 0.00025 0.00422 0.00314 0.00042 -0.00041 + D2 D3 + D2 0.00091 + D3 0.00112 0.00142 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00053 -0.00003 0.00423 0.01177 0.03367 + Eigenvalues --- 0.17305 0.22827 0.33538 0.39444 0.39526 + Eigenvalues --- 0.472791000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.85920 -0.34145 -0.31792 -0.18163 -0.09520 + R3 A2 R1 A1 R5 + 1 0.02873 0.02514 -0.02349 0.00670 -0.00196 + Eigenvalue 2 is -3.13D-05 should be greater than 0.000000 Eigenvector: + D3 A4 A3 R4 D2 + 1 0.81687 -0.45622 -0.29459 -0.18816 0.04821 + R1 A2 A1 R3 R5 + 1 -0.00695 0.00517 0.00079 -0.00049 0.00034 + RFO step: Lambda0=8.658279113D-08 Lambda=-3.38146203D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.024 + Iteration 1 RMS(Cart)= 0.02733477 RMS(Int)= 0.00272094 + Iteration 2 RMS(Cart)= 0.00085143 RMS(Int)= 0.00000220 + Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.67D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58408 -0.00003 0.00000 -0.00060 -0.00060 2.58349 + R2 1.94568 0.00001 0.00000 0.00000 0.00000 1.94568 + R3 1.83985 0.00005 0.00000 -0.00004 -0.00004 1.83981 + R4 3.66375 -0.00002 0.00000 -0.01622 -0.01622 3.64753 + R5 1.96253 -0.00000 0.00000 0.00003 0.00003 1.96255 + A1 1.76849 0.00001 0.00000 0.00007 0.00007 1.76855 + A2 1.82773 -0.00006 0.00000 0.00044 0.00044 1.82817 + A3 3.01987 -0.00005 0.00000 -0.02538 -0.02538 2.99449 + A4 2.82259 -0.00003 0.00000 -0.03928 -0.03928 2.78332 + D1 -2.64546 -0.01619 0.00000 0.00000 0.00000 -2.64546 + D2 1.38380 -0.00002 0.00000 0.00373 0.00373 1.38753 + D3 -0.20983 -0.00003 0.00000 0.07016 0.07016 -0.13968 + Item Value Threshold Converged? + Maximum Force 0.000063 0.000450 YES + RMS Force 0.000035 0.000300 YES + Maximum Displacement 0.036697 0.001800 NO + RMS Displacement 0.027406 0.001200 NO + Predicted change in Energy=-9.098512D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.840675 -1.551723 -0.001411 + 2 8 0 -0.688696 -2.215342 -0.320121 + 3 1 0 -2.425197 -2.320790 0.354911 + 4 1 0 0.016111 -1.551533 -0.217795 + 5 7 0 1.394287 -0.288594 0.263089 + 6 1 0 2.010381 0.299136 0.857704 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367122 0.000000 + 3 H 1.029609 1.866072 0.000000 + 4 H 1.869352 0.973583 2.622924 0.000000 + 5 N 3.482878 2.896776 4.327437 1.930191 0.000000 + 6 H 4.358255 3.872323 5.176018 2.925541 1.038539 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.84D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.375880 -0.568647 -0.079423 + 2 8 0 0.731155 0.633505 0.011036 + 3 1 0 2.209548 -0.395145 0.499360 + 4 1 0 -0.212070 0.417558 -0.096473 + 5 7 0 -2.073590 -0.089261 -0.037189 + 6 1 0 -2.962755 -0.485095 0.325115 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.8089741 4.6146530 4.1870228 + Leave Link 202 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3171271643 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000697 -0.000021 -0.000195 Ang= -0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7399 S= 0.9106 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289958654546 + Leave Link 401 at Thu Jul 27 13:01:35 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335201649959 + DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335201649959 IErMin= 1 ErrMin= 2.50D-03 + ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 9.11D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.746 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.89D-04 MaxDP=4.86D-03 OVMax= 1.46D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335640663891 Delta-E= -0.000439013932 Rises=F Damp=F + DIIS: error= 8.49D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335640663891 IErMin= 2 ErrMin= 8.49D-04 + ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 9.11D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 + Coeff-Com: -0.993D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.985D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.40D-05 MaxDP=1.16D-03 DE=-4.39D-04 OVMax= 6.33D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335683915483 Delta-E= -0.000043251592 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683915483 IErMin= 3 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 4.17D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: -0.106D-01-0.976D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.106D-01-0.974D-01 0.111D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.02D-05 MaxDP=5.39D-04 DE=-4.33D-05 OVMax= 3.21D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335690217890 Delta-E= -0.000006302406 Rises=F Damp=F + DIIS: error= 1.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335690217890 IErMin= 4 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 5.61D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: 0.833D-02-0.238D+00 0.658D+00 0.571D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.832D-02-0.237D+00 0.657D+00 0.572D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=2.09D-04 DE=-6.30D-06 OVMax= 9.49D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335691898459 Delta-E= -0.000001680570 Rises=F Damp=F + DIIS: error= 6.33D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335691898459 IErMin= 5 ErrMin= 6.33D-05 + ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 5.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.936D-02-0.148D+00 0.131D+00 0.364D+00 0.644D+00 + Coeff: 0.936D-02-0.148D+00 0.131D+00 0.364D+00 0.644D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.42D-06 MaxDP=1.01D-04 DE=-1.68D-06 OVMax= 6.48D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335693114793 Delta-E= -0.000001216334 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693114793 IErMin= 1 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.42D-06 MaxDP=1.01D-04 DE=-1.22D-06 OVMax= 2.49D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335693097080 Delta-E= 0.000000017713 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335693114793 IErMin= 1 ErrMin= 1.96D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.621D+00 0.379D+00 + Coeff: 0.621D+00 0.379D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.34D-06 MaxDP=4.98D-05 DE= 1.77D-08 OVMax= 1.11D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693158283 Delta-E= -0.000000061203 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693158283 IErMin= 3 ErrMin= 5.72D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D+00 0.171D+00 0.604D+00 + Coeff: 0.226D+00 0.171D+00 0.604D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.20D-07 MaxDP=1.03D-05 DE=-6.12D-08 OVMax= 4.25D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693161331 Delta-E= -0.000000003047 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693161331 IErMin= 4 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D+00-0.153D+00 0.347D+00 0.106D+01 + Coeff: -0.253D+00-0.153D+00 0.347D+00 0.106D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.34D-07 MaxDP=9.40D-06 DE=-3.05D-09 OVMax= 6.05D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693163498 Delta-E= -0.000000002168 Rises=F Damp=F + DIIS: error= 9.33D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693163498 IErMin= 5 ErrMin= 9.33D-07 + ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D-01-0.507D-01 0.663D-01 0.258D+00 0.803D+00 + Coeff: -0.763D-01-0.507D-01 0.663D-01 0.258D+00 0.803D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=1.61D-06 DE=-2.17D-09 OVMax= 1.10D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693163642 Delta-E= -0.000000000144 Rises=F Damp=F + DIIS: error= 9.41D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693163642 IErMin= 5 ErrMin= 9.33D-07 + ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-01 0.177D-01-0.559D-01-0.157D+00 0.212D+00 0.950D+00 + Coeff: 0.330D-01 0.177D-01-0.559D-01-0.157D+00 0.212D+00 0.950D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.40D-07 MaxDP=1.76D-06 DE=-1.44D-10 OVMax= 1.22D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693163760 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 9.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693163760 IErMin= 5 ErrMin= 9.33D-07 + ErrMax= 9.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 4.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-01 0.119D-01-0.240D-01-0.813D-01-0.507D-01 0.304D+00 + Coeff-Com: 0.819D+00 + Coeff: 0.202D-01 0.119D-01-0.240D-01-0.813D-01-0.507D-01 0.304D+00 + Coeff: 0.819D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.50D-06 DE=-1.17D-10 OVMax= 1.02D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693163848 Delta-E= -0.000000000088 Rises=F Damp=F + DIIS: error= 9.36D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693163848 IErMin= 5 ErrMin= 9.33D-07 + ErrMax= 9.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.808D-02-0.486D-02 0.111D-01 0.335D-01 0.137D-02-0.145D+00 + Coeff-Com: -0.197D+00 0.131D+01 + Coeff: -0.808D-02-0.486D-02 0.111D-01 0.335D-01 0.137D-02-0.145D+00 + Coeff: -0.197D+00 0.131D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=2.09D-06 DE=-8.81D-11 OVMax= 1.43D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693163970 Delta-E= -0.000000000122 Rises=F Damp=F + DIIS: error= 9.35D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693163970 IErMin= 5 ErrMin= 9.33D-07 + ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-02-0.430D-02 0.751D-02 0.279D-01 0.206D-01-0.967D-01 + Coeff-Com: -0.265D+00-0.244D+00 0.156D+01 + Coeff: -0.727D-02-0.430D-02 0.751D-02 0.279D-01 0.206D-01-0.967D-01 + Coeff: -0.265D+00-0.244D+00 0.156D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=3.17D-06 DE=-1.22D-10 OVMax= 2.17D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693164154 Delta-E= -0.000000000184 Rises=F Damp=F + DIIS: error= 9.33D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693164154 IErMin=10 ErrMin= 9.33D-07 + ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-02 0.558D-02-0.133D-01-0.368D-01 0.208D-02 0.221D+00 + Coeff-Com: 0.385D+00-0.204D+01-0.145D+01 0.392D+01 + Coeff: 0.926D-02 0.558D-02-0.133D-01-0.368D-01 0.208D-02 0.221D+00 + Coeff: 0.385D+00-0.204D+01-0.145D+01 0.392D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.61D-07 MaxDP=1.27D-05 DE=-1.84D-10 OVMax= 8.72D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335693164889 Delta-E= -0.000000000735 Rises=F Damp=F + DIIS: error= 9.22D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335693164889 IErMin=11 ErrMin= 9.22D-07 + ErrMax= 9.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 30.68 CofMax= 10.00 Det=-2.71D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 21.89 CofMax= 10.00 Det=-4.44D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 21.64 CofMax= 10.00 Det=-4.48D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 20.35 CofMax= 10.00 Det=-4.80D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 20.41 CofMax= 10.00 Det=-4.80D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.32 CofMax= 10.00 Det=-7.54D-15 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.547D-01 0.361D+01-0.222D+01-0.840D+01 0.795D+01 + Coeff: 0.547D-01 0.361D+01-0.222D+01-0.840D+01 0.795D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.24D-06 MaxDP=7.75D-05 DE=-7.35D-10 OVMax= 5.31D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693169182 Delta-E= -0.000000004294 Rises=F Damp=F + DIIS: error= 8.59D-07 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693169182 IErMin= 6 ErrMin= 8.59D-07 + ErrMax= 8.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D+00 0.265D+01-0.126D+01-0.575D+01 0.163D+01 0.385D+01 + Coeff: -0.117D+00 0.265D+01-0.126D+01-0.575D+01 0.163D+01 0.385D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=2.70D-04 DE=-4.29D-09 OVMax= 1.85D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693181750 Delta-E= -0.000000012568 Rises=F Damp=F + DIIS: error= 6.40D-07 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693181750 IErMin= 7 ErrMin= 6.40D-07 + ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 2.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 12.07 CofMax= 10.00 Det=-8.63D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.66 CofMax= 10.00 Det=-8.70D-15 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.106D+01 0.281D+01-0.604D+01 0.435D+01 0.943D+00 + Coeff: -0.106D+01 0.281D+01-0.604D+01 0.435D+01 0.943D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=3.00D-04 DE=-1.26D-08 OVMax= 2.05D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335693191379 Delta-E= -0.000000009629 Rises=F Damp=F + DIIS: error= 4.67D-07 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693191379 IErMin= 6 ErrMin= 4.67D-07 + ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+01 0.281D+01-0.596D+01 0.427D+01 0.916D+00 0.244D-01 + Coeff: -0.106D+01 0.281D+01-0.596D+01 0.427D+01 0.916D+00 0.244D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.80D-07 DE=-9.63D-09 OVMax= 1.20D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335693191384 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693191384 IErMin= 7 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 40.95 CofMax= 10.00 Det=-2.76D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 40.01 CofMax= 10.00 Det=-2.79D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 38.44 CofMax= 10.00 Det=-3.07D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 43.84 CofMax= 10.00 Det=-4.46D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 44.84 CofMax= 10.00 Det=-4.51D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 27.63 CofMax= 10.00 Det=-1.31D-14 + Coeff-Com: -0.266D+02 0.276D+02 + Coeff: -0.266D+02 0.276D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=5.50D-06 DE=-5.00D-12 OVMax= 3.65D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335693191519 Delta-E= -0.000000000134 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693191519 IErMin= 3 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 21.74 CofMax= 10.00 Det=-1.19D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.266D+00 0.734D+00 + Coeff: 0.266D+00 0.734D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.75D-08 MaxDP=7.96D-07 DE=-1.34D-10 OVMax= 5.30D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335693191498 Delta-E= 0.000000000021 Rises=F Damp=F + DIIS: error= 3.91D-07 at cycle 17 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335693191519 IErMin= 3 ErrMin= 3.91D-07 + ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.550D-01 0.665D+00 0.390D+00 + Coeff: -0.550D-01 0.665D+00 0.390D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.63D-08 MaxDP=1.41D-06 DE= 2.09D-11 OVMax= 9.63D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335693191536 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 3.92D-07 at cycle 18 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693191536 IErMin= 3 ErrMin= 3.91D-07 + ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-01 0.348D+00 0.202D+00 0.500D+00 + Coeff: -0.503D-01 0.348D+00 0.202D+00 0.500D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=4.41D-07 DE=-3.81D-11 OVMax= 2.98D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335693191546 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.91D-07 at cycle 19 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693191546 IErMin= 3 ErrMin= 3.91D-07 + ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 4.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-01-0.260D+00-0.160D+00-0.210D+00 0.162D+01 + Coeff: 0.131D-01-0.260D+00-0.160D+00-0.210D+00 0.162D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.26D-08 MaxDP=1.23D-06 DE=-1.04D-11 OVMax= 8.35D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335693191576 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 3.90D-07 at cycle 20 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693191576 IErMin= 6 ErrMin= 3.90D-07 + ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 4.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D-01-0.205D+00-0.120D+00-0.309D+00 0.188D+00 0.142D+01 + Coeff: 0.289D-01-0.205D+00-0.120D+00-0.309D+00 0.188D+00 0.142D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.54D-06 DE=-2.98D-11 OVMax= 1.05D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335693191613 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 3.89D-07 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693191613 IErMin= 7 ErrMin= 3.89D-07 + ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 4.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D+00 0.141D+01 0.865D+00 0.172D+01-0.739D+01-0.246D+01 + Coeff-Com: 0.700D+01 + Coeff: -0.138D+00 0.141D+01 0.865D+00 0.172D+01-0.739D+01-0.246D+01 + Coeff: 0.700D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=1.12D-05 DE=-3.72D-11 OVMax= 7.64D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335693191880 Delta-E= -0.000000000267 Rises=F Damp=F + DIIS: error= 3.80D-07 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693191880 IErMin= 8 ErrMin= 3.80D-07 + ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 4.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 18.03 CofMax= 10.00 Det=-1.25D-15 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.686D+00 0.479D+00 0.190D+01-0.410D+01-0.542D+01 0.395D+01 + Coeff-Com: 0.351D+01 + Coeff: 0.686D+00 0.479D+00 0.190D+01-0.410D+01-0.542D+01 0.395D+01 + Coeff: 0.351D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.52D-06 MaxDP=3.76D-05 DE=-2.67D-10 OVMax= 2.56D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335693192728 Delta-E= -0.000000000847 Rises=F Damp=F + DIIS: error= 3.50D-07 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693192728 IErMin= 8 ErrMin= 3.50D-07 + ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 4.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 20.66 CofMax= 10.00 Det=-2.21D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.18 CofMax= 10.00 Det=-5.12D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.34 CofMax= 10.00 Det=-5.14D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.28 CofMax= 10.00 Det=-5.26D-15 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.678D+00-0.635D+01 0.423D+01 0.380D+01 + Coeff: -0.678D+00-0.635D+01 0.423D+01 0.380D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.25D-05 MaxDP=1.86D-04 DE=-8.47D-10 OVMax= 1.26D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335693195879 Delta-E= -0.000000003152 Rises=F Damp=F + DIIS: error= 2.01D-07 at cycle 24 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693195879 IErMin= 5 ErrMin= 2.01D-07 + ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.80D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.227D+01-0.611D+01 0.219D+01 0.169D+01 0.955D+00 + Coeff: 0.227D+01-0.611D+01 0.219D+01 0.169D+01 0.955D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.27D-06 MaxDP=9.34D-05 DE=-3.15D-09 OVMax= 6.35D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335693196814 Delta-E= -0.000000000935 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 25 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693196814 IErMin= 6 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 1.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D+01-0.420D+01-0.274D+00-0.390D+00-0.159D+00 0.138D+01 + Coeff: 0.464D+01-0.420D+01-0.274D+00-0.390D+00-0.159D+00 0.138D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.89D-06 MaxDP=5.80D-05 DE=-9.35D-10 OVMax= 3.94D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335693197176 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 7.86D-08 at cycle 26 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693197176 IErMin= 7 ErrMin= 7.86D-08 + ErrMax= 7.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 1.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D+01 0.288D+01 0.882D+00-0.692D-01-0.927D+00 0.242D+00 + Coeff-Com: 0.156D+01 + Coeff: -0.357D+01 0.288D+01 0.882D+00-0.692D-01-0.927D+00 0.242D+00 + Coeff: 0.156D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=9.01D-05 DE=-3.62D-10 OVMax= 6.11D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335693197405 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 3.25D-08 at cycle 27 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693197405 IErMin= 8 ErrMin= 3.25D-08 + ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 4.12D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D+01 0.207D+01 0.111D+01 0.186D+00-0.632D+00-0.529D-01 + Coeff-Com: 0.103D+01 0.464D+00 + Coeff: -0.319D+01 0.207D+01 0.111D+01 0.186D+00-0.632D+00-0.529D-01 + Coeff: 0.103D+01 0.464D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=4.97D-06 DE=-2.29D-10 OVMax= 3.37D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335693197 A.U. after 33 cycles + NFock= 32 Conv=0.33D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7374 S= 0.9098 + = 0.00000000000 + KE= 1.859196573888D+02 PE=-5.595469563389D+02 EE= 1.269744785884D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7374, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:37 2023, MaxMem= 1879048192 cpu: 19.0 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335693197406 Grad=1.269D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335693197 a.u. after 1 cycles + Convg = 0.1269D-06 1 Fock formations. + S**2 = 1.7374 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7374 S= 0.9098 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7374, after 0.7676 + Leave Link 508 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 2.3 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.00181307D+00-1.26045380D-01 4.80168933D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003356605 0.001911726 0.007343029 + 2 8 0.000318309 -0.003309843 0.009080899 + 3 1 -0.002971291 -0.001376517 -0.007797801 + 4 1 -0.000743253 0.002815462 -0.008608731 + 5 7 0.000097543 -0.000044619 -0.000016316 + 6 1 -0.000057913 0.000003791 -0.000001080 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009080899 RMS 0.004193211 + Leave Link 716 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016134539 RMS 0.004659987 + Search for a saddle point. + Step number 12 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 5 6 7 + 8 9 10 11 12 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38777 + R2 0.00843 0.39468 + R3 0.04206 -0.00419 0.34367 + R4 -0.01806 0.00020 0.02183 0.01765 + R5 -0.00472 0.00020 0.00336 -0.00469 0.39492 + A1 0.09086 0.00784 0.00325 0.00183 0.00050 + A2 0.06932 0.00331 0.00419 0.00780 0.00106 + A3 0.00206 -0.00019 0.00439 0.00635 -0.00309 + A4 0.00162 -0.00032 -0.00608 -0.00984 0.00396 + D1 0.01181 -0.00173 -0.01103 0.00038 -0.00004 + D2 0.00196 -0.00028 -0.00120 -0.00035 0.00042 + D3 0.00212 -0.00031 -0.00221 0.00046 0.00019 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02669 0.19426 + A3 0.00016 0.00574 0.02151 + A4 -0.00102 0.00148 -0.01110 0.01187 + D1 -0.00554 -0.01006 -0.00032 -0.00116 0.03641 + D2 -0.00025 0.00152 0.00109 0.00167 -0.00083 + D3 -0.00004 0.00254 0.00207 0.00054 -0.00125 + D2 D3 + D2 0.00107 + D3 0.00099 0.00113 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00024 0.00011 0.00390 0.01161 0.03356 + Eigenvalues --- 0.17292 0.22827 0.33559 0.39444 0.39525 + Eigenvalues --- 0.472771000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.73370 -0.54292 -0.26898 -0.23897 0.19115 + A2 R1 R3 A1 R5 + 1 0.01900 -0.01822 0.01476 0.00433 -0.00078 + RFO step: Lambda0=2.231216120D-06 Lambda=-2.07486049D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.753 + Iteration 1 RMS(Cart)= 0.02492332 RMS(Int)= 0.00126864 + Iteration 2 RMS(Cart)= 0.00195571 RMS(Int)= 0.00000669 + Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.68D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58349 -0.00017 0.00000 0.00077 0.00077 2.58425 + R2 1.94568 0.00002 0.00000 -0.00001 -0.00001 1.94567 + R3 1.83981 0.00048 0.00000 -0.00010 -0.00010 1.83970 + R4 3.64753 -0.00000 0.00000 0.01566 0.01566 3.66319 + R5 1.96255 -0.00003 0.00000 -0.00001 -0.00001 1.96254 + A1 1.76855 0.00003 0.00000 -0.00011 -0.00011 1.76844 + A2 1.82817 0.00004 0.00000 -0.00075 -0.00075 1.82742 + A3 2.99449 0.00001 0.00000 0.02383 0.02383 3.01831 + A4 2.78332 -0.00005 0.00000 0.04051 0.04051 2.82383 + D1 -2.64546 -0.01613 0.00000 0.00000 0.00000 -2.64546 + D2 1.38753 -0.00001 0.00000 -0.04177 -0.04177 1.34576 + D3 -0.13968 -0.00003 0.00000 -0.05194 -0.05194 -0.19162 + Item Value Threshold Converged? + Maximum Force 0.000476 0.000450 NO + RMS Force 0.000154 0.000300 YES + Maximum Displacement 0.036781 0.001800 NO + RMS Displacement 0.026330 0.001200 NO + Predicted change in Energy= 8.045843D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.844059 -1.552388 0.011117 + 2 8 0 -0.696190 -2.212085 -0.331420 + 3 1 0 -2.433913 -2.329934 0.339104 + 4 1 0 0.012587 -1.556850 -0.204689 + 5 7 0 1.402601 -0.296190 0.281414 + 6 1 0 2.025185 0.318599 0.840852 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367528 0.000000 + 3 H 1.029603 1.866326 0.000000 + 4 H 1.869151 0.973529 2.622734 0.000000 + 5 N 3.491689 2.907085 4.342613 1.938478 0.000000 + 6 H 4.377225 3.896725 5.210570 2.942961 1.038532 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.34D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.377573 -0.571129 -0.076463 + 2 8 0 0.736154 0.633727 0.007425 + 3 1 0 2.221164 -0.390634 0.485549 + 4 1 0 -0.208874 0.417249 -0.080998 + 5 7 0 -2.080023 -0.086620 -0.029863 + 6 1 0 -2.984372 -0.492184 0.280328 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.8677230 4.5860736 4.1603043 + Leave Link 202 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2323580848 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:38 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000131 0.000002 0.000442 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7376 S= 0.9098 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289583056116 + Leave Link 401 at Thu Jul 27 13:01:39 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335141998204 + DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335141998204 IErMin= 1 ErrMin= 2.69D-03 + ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.709 Goal= None Shift= 0.000 + Gap= 0.748 Goal= None Shift= 0.000 + GapD= 0.709 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.06D-04 MaxDP=5.29D-03 OVMax= 1.53D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335633675941 Delta-E= -0.000491677737 Rises=F Damp=F + DIIS: error= 9.13D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335633675941 IErMin= 2 ErrMin= 9.13D-04 + ErrMax= 9.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 1.01D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.13D-03 + Coeff-Com: -0.977D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.968D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.00D-05 MaxDP=1.28D-03 DE=-4.92D-04 OVMax= 7.40D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335682541370 Delta-E= -0.000048865429 Rises=F Damp=F + DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335682541370 IErMin= 3 ErrMin= 2.23D-04 + ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 4.87D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 + Coeff-Com: -0.223D-01 0.251D-01 0.997D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.223D-01 0.250D-01 0.997D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.27D-05 MaxDP=5.33D-04 DE=-4.89D-05 OVMax= 3.19D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335689556810 Delta-E= -0.000007015440 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335689556810 IErMin= 4 ErrMin= 1.41D-04 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 + Coeff-Com: 0.748D-02-0.229D+00 0.580D+00 0.642D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.747D-02-0.229D+00 0.579D+00 0.643D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=2.48D-04 DE=-7.02D-06 OVMax= 1.47D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335692061419 Delta-E= -0.000002504610 Rises=F Damp=F + DIIS: error= 7.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692061419 IErMin= 5 ErrMin= 7.29D-05 + ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 7.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.995D-02-0.167D+00 0.177D+00 0.397D+00 0.582D+00 + Coeff: 0.995D-02-0.167D+00 0.177D+00 0.397D+00 0.582D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.80D-06 MaxDP=1.03D-04 DE=-2.50D-06 OVMax= 6.85D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335693215079 Delta-E= -0.000001153659 Rises=F Damp=F + DIIS: error= 3.03D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693215079 IErMin= 1 ErrMin= 3.03D-05 + ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.80D-06 MaxDP=1.03D-04 DE=-1.15D-06 OVMax= 2.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335693166288 Delta-E= 0.000000048791 Rises=F Damp=F + DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335693215079 IErMin= 1 ErrMin= 3.03D-05 + ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 2.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D+00 0.361D+00 + Coeff: 0.639D+00 0.361D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=5.80D-05 DE= 4.88D-08 OVMax= 1.67D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693290290 Delta-E= -0.000000124002 Rises=F Damp=F + DIIS: error= 6.23D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693290290 IErMin= 3 ErrMin= 6.23D-06 + ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00 0.138D+00 0.685D+00 + Coeff: 0.177D+00 0.138D+00 0.685D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.69D-05 DE=-1.24D-07 OVMax= 5.89D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693295853 Delta-E= -0.000000005563 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693295853 IErMin= 4 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 1.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00-0.115D+00 0.340D+00 0.991D+00 + Coeff: -0.215D+00-0.115D+00 0.340D+00 0.991D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=1.25D-05 DE=-5.56D-09 OVMax= 6.85D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693299341 Delta-E= -0.000000003487 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693299341 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 5.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D+00-0.623D-01 0.726D-01 0.369D+00 0.726D+00 + Coeff: -0.104D+00-0.623D-01 0.726D-01 0.369D+00 0.726D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=2.80D-06 DE=-3.49D-09 OVMax= 1.71D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693299679 Delta-E= -0.000000000339 Rises=F Damp=F + DIIS: error= 1.36D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693299679 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-11 BMatP= 4.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-02-0.814D-02-0.194D-01 0.696D-03 0.227D+00 0.810D+00 + Coeff: -0.970D-02-0.814D-02-0.194D-01 0.696D-03 0.227D+00 0.810D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=2.09D-06 DE=-3.39D-10 OVMax= 1.39D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693299870 Delta-E= -0.000000000191 Rises=F Damp=F + DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693299870 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 9.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01 0.133D-01-0.152D-01-0.834D-01-0.145D+00 0.135D+00 + Coeff-Com: 0.107D+01 + Coeff: 0.236D-01 0.133D-01-0.152D-01-0.834D-01-0.145D+00 0.135D+00 + Coeff: 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=2.88D-06 DE=-1.91D-10 OVMax= 1.89D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693300105 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693300105 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 5.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02-0.698D-03 0.833D-03 0.391D-02 0.952D-02-0.402D-01 + Coeff-Com: -0.129D+00 0.116D+01 + Coeff: -0.112D-02-0.698D-03 0.833D-03 0.391D-02 0.952D-02-0.402D-01 + Coeff: -0.129D+00 0.116D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=2.74D-06 DE=-2.35D-10 OVMax= 1.81D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693300325 Delta-E= -0.000000000220 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693300325 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 5.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D-03 0.385D-05 0.442D-03 0.212D-02 0.125D-02 0.108D-01 + Coeff-Com: -0.258D-01-0.103D+01 0.204D+01 + Coeff: -0.127D-03 0.385D-05 0.442D-03 0.212D-02 0.125D-02 0.108D-01 + Coeff: -0.258D-01-0.103D+01 0.204D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=5.08D-06 DE=-2.20D-10 OVMax= 3.35D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693300731 Delta-E= -0.000000000406 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693300731 IErMin= 5 ErrMin= 1.33D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 5.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D-01 0.172D-01-0.222D-01-0.107D+00-0.200D+00 0.251D+00 + Coeff-Com: 0.156D+01-0.339D+01-0.297D+01 0.584D+01 + Coeff: 0.298D-01 0.172D-01-0.222D-01-0.107D+00-0.200D+00 0.251D+00 + Coeff: 0.156D+01-0.339D+01-0.297D+01 0.584D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=2.82D-05 DE=-4.06D-10 OVMax= 1.86D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335693302969 Delta-E= -0.000000002238 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335693302969 IErMin=11 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 13.94 CofMax= 10.00 Det=-1.03D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 13.19 CofMax= 10.00 Det=-1.72D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 12.71 CofMax= 10.00 Det=-1.77D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.07 CofMax= 10.00 Det=-1.94D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.92 CofMax= 10.00 Det=-1.94D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.68 CofMax= 10.00 Det=-2.46D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.143D+00 0.644D+01-0.641D+01-0.705D+01 0.788D+01 + Coeff: 0.143D+00 0.644D+01-0.641D+01-0.705D+01 0.788D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.77D-04 DE=-2.24D-09 OVMax= 1.17D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693316268 Delta-E= -0.000000013299 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693316268 IErMin= 6 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 5.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 21.34 CofMax= 10.00 Det=-2.28D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.98 CofMax= 10.00 Det=-2.72D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.299D+01-0.735D+01 0.333D+01 0.203D+01 + Coeff: 0.299D+01-0.735D+01 0.333D+01 0.203D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=2.90D-04 DE=-1.33D-08 OVMax= 1.92D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693335440 Delta-E= -0.000000019173 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693335440 IErMin= 5 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D+01-0.771D+01 0.153D+01 0.266D+01 0.837D+00 + Coeff: 0.368D+01-0.771D+01 0.153D+01 0.266D+01 0.837D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.19D-05 MaxDP=4.86D-04 DE=-1.92D-08 OVMax= 3.23D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335693360072 Delta-E= -0.000000024632 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693360072 IErMin= 5 ErrMin= 1.01D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D+01-0.998D+01 0.177D+01 0.357D+01 0.109D+01-0.245D+00 + Coeff: 0.479D+01-0.998D+01 0.177D+01 0.357D+01 0.109D+01-0.245D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.71D-06 MaxDP=7.16D-05 DE=-2.46D-08 OVMax= 4.77D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335693362883 Delta-E= -0.000000002811 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693362883 IErMin= 5 ErrMin= 1.01D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.318D+01-0.567D+01 0.369D+00 0.161D+01-0.521D-01 0.512D+01 + Coeff-Com: -0.357D+01 + Coeff: 0.318D+01-0.567D+01 0.369D+00 0.161D+01-0.521D-01 0.512D+01 + Coeff: -0.357D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=5.12D-04 DE=-2.81D-09 OVMax= 3.42D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335693377033 Delta-E= -0.000000014151 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693377033 IErMin= 5 ErrMin= 1.01D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.301D+01 0.633D+00 0.305D+01-0.693D+00-0.163D+01 0.967D+01 + Coeff-Com: -0.799D+01 0.966D+00 + Coeff: -0.301D+01 0.633D+00 0.305D+01-0.693D+00-0.163D+01 0.967D+01 + Coeff: -0.799D+01 0.966D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.73D-04 DE=-1.42D-08 OVMax= 1.15D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335693379502 Delta-E= -0.000000002469 Rises=F Damp=F + DIIS: error= 9.99D-07 at cycle 17 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693379502 IErMin= 9 ErrMin= 9.99D-07 + ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D+00-0.145D+01 0.134D+01 0.293D+00-0.723D+00 0.521D+01 + Coeff-Com: -0.452D+01 0.204D+00 0.876D+00 + Coeff: -0.226D+00-0.145D+01 0.134D+01 0.293D+00-0.723D+00 0.521D+01 + Coeff: -0.452D+01 0.204D+00 0.876D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=1.99D-04 DE=-2.47D-09 OVMax= 1.33D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335693380745 Delta-E= -0.000000001243 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 18 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693380745 IErMin= 9 ErrMin= 9.99D-07 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-11 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D+01-0.223D+01-0.426D+00 0.978D+00 0.453D+00-0.193D+01 + Coeff-Com: 0.136D+01-0.107D+01 0.749D+00 0.123D+01 + Coeff: 0.187D+01-0.223D+01-0.426D+00 0.978D+00 0.453D+00-0.193D+01 + Coeff: 0.136D+01-0.107D+01 0.749D+00 0.123D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=3.32D-05 DE=-1.24D-09 OVMax= 2.17D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335693380824 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 3.10D-07 at cycle 19 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335693380824 IErMin=11 ErrMin= 3.10D-07 + ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.861D+00-0.443D+00-0.763D+00 0.318D+00 0.208D+00-0.916D+00 + Coeff-Com: 0.823D+00-0.215D+00-0.455D-01 0.385D+00 0.787D+00 + Coeff: 0.861D+00-0.443D+00-0.763D+00 0.318D+00 0.208D+00-0.916D+00 + Coeff: 0.823D+00-0.215D+00-0.455D-01 0.385D+00 0.787D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=2.05D-05 DE=-7.90D-11 OVMax= 1.37D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335693380835 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 5.06D-08 at cycle 20 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335693380835 IErMin=12 ErrMin= 5.06D-08 + ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 6.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.574D+00 0.554D+00 0.176D+00-0.139D+00-0.721D-01 0.186D+00 + Coeff-Com: -0.146D+00 0.784D-01-0.710D-01-0.147D+00-0.159D+00 0.132D+01 + Coeff: -0.574D+00 0.554D+00 0.176D+00-0.139D+00-0.721D-01 0.186D+00 + Coeff: -0.146D+00 0.784D-01-0.710D-01-0.147D+00-0.159D+00 0.132D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.02D-08 MaxDP=1.27D-06 DE=-1.12D-11 OVMax= 8.05D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335693380835 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 21 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335693380835 IErMin=12 ErrMin= 5.06D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 1.90D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.490D-01 0.555D-01 0.642D-02-0.201D-01-0.139D-01 0.901D-01 + Coeff-Com: -0.735D-01 0.276D-01-0.435D-02 0.556D-02-0.743D-01 0.510D-01 + Coeff-Com: 0.999D+00 + Coeff: -0.490D-01 0.555D-01 0.642D-02-0.201D-01-0.139D-01 0.901D-01 + Coeff: -0.735D-01 0.276D-01-0.435D-02 0.556D-02-0.743D-01 0.510D-01 + Coeff: 0.999D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.41D-09 MaxDP=1.72D-07 DE=-1.42D-13 OVMax= 7.48D-07 + + SCF Done: E(UB3LYP) = -186.335693381 A.U. after 26 cycles + NFock= 26 Conv=0.74D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7403 S= 0.9108 + = 0.00000000000 + KE= 1.859194209410D+02 PE=-5.593844231112D+02 EE= 1.268969507045D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7403, after 0.7678 + Leave Link 502 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 15.6 elap: 2.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 2.4 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.01976372D+00-1.28200144D-01 4.50173975D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003288754 0.001711194 0.007482809 + 2 8 0.000628374 -0.003494204 0.009000777 + 3 1 -0.002975923 -0.001074232 -0.007876572 + 4 1 -0.000965300 0.002881056 -0.008607726 + 5 7 0.000067345 -0.000044338 -0.000002061 + 6 1 -0.000043250 0.000020524 0.000002774 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009000777 RMS 0.004208057 + Leave Link 716 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016193491 RMS 0.004674855 + Search for a saddle point. + Step number 13 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 5 6 7 + 8 9 10 11 12 + 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38771 + R2 0.00844 0.39467 + R3 0.04214 -0.00420 0.34352 + R4 -0.01804 0.00021 0.02171 0.01764 + R5 -0.00472 0.00021 0.00337 -0.00469 0.39492 + A1 0.09086 0.00784 0.00325 0.00184 0.00051 + A2 0.06929 0.00331 0.00423 0.00777 0.00105 + A3 0.00197 -0.00018 0.00456 0.00631 -0.00310 + A4 0.00160 -0.00032 -0.00592 -0.00987 0.00394 + D1 0.01184 -0.00173 -0.01108 0.00039 -0.00004 + D2 0.00168 -0.00020 -0.00127 -0.00031 0.00033 + D3 0.00207 -0.00030 -0.00198 0.00042 0.00017 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02670 0.19417 + A3 0.00017 0.00573 0.02148 + A4 -0.00099 0.00159 -0.01104 0.01187 + D1 -0.00555 -0.01003 -0.00028 -0.00111 0.03639 + D2 -0.00017 0.00011 0.00032 0.00117 -0.00058 + D3 -0.00001 0.00268 0.00214 0.00056 -0.00119 + D2 D3 + D2 0.00033 + D3 0.00049 0.00119 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00023 0.00017 0.00324 0.01158 0.03350 + Eigenvalues --- 0.17285 0.22823 0.33540 0.39444 0.39525 + Eigenvalues --- 0.472751000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.76712 -0.45844 0.32395 -0.22054 -0.21634 + A2 R1 R3 A1 R5 + 1 0.01959 -0.01829 0.01538 0.00428 -0.00091 + RFO step: Lambda0=1.743264350D-08 Lambda=-8.83576153D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01252905 RMS(Int)= 0.00042607 + Iteration 2 RMS(Cart)= 0.00014946 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.40D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58425 -0.00005 0.00000 -0.00073 -0.00073 2.58353 + R2 1.94567 0.00001 0.00000 0.00002 0.00002 1.94569 + R3 1.83970 0.00012 0.00000 0.00086 0.00086 1.84056 + R4 3.66319 0.00000 0.00000 -0.00942 -0.00942 3.65377 + R5 1.96254 -0.00001 0.00000 -0.00005 -0.00005 1.96249 + A1 1.76844 0.00001 0.00000 0.00020 0.00020 1.76864 + A2 1.82742 -0.00005 0.00000 0.00062 0.00062 1.82804 + A3 3.01831 -0.00003 0.00000 -0.00931 -0.00931 3.00900 + A4 2.82383 -0.00003 0.00000 -0.01839 -0.01839 2.80544 + D1 -2.64546 -0.01619 0.00000 0.00000 -0.00000 -2.64546 + D2 1.34576 -0.00002 0.00000 -0.01020 -0.01020 1.33556 + D3 -0.19162 -0.00003 0.00000 0.01209 0.01209 -0.17953 + Item Value Threshold Converged? + Maximum Force 0.000117 0.000450 YES + RMS Force 0.000045 0.000300 YES + Maximum Displacement 0.024031 0.001800 NO + RMS Displacement 0.012608 0.001200 NO + Predicted change in Energy=-4.330700D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.840204 -1.550055 0.009015 + 2 8 0 -0.693721 -2.213338 -0.329678 + 3 1 0 -2.429473 -2.323900 0.346704 + 4 1 0 0.016261 -1.557082 -0.211805 + 5 7 0 1.400881 -0.297808 0.273425 + 6 1 0 2.012469 0.313335 0.848717 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367144 0.000000 + 3 H 1.029615 1.866159 0.000000 + 4 H 1.869565 0.973982 2.623272 0.000000 + 5 N 3.484633 2.901784 4.333824 1.933492 0.000000 + 6 H 4.361239 3.885377 5.190170 2.933941 1.038507 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.47D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.374327 -0.571070 -0.077972 + 2 8 0 0.734750 0.634102 0.009115 + 3 1 0 2.215052 -0.395514 0.489892 + 4 1 0 -0.210711 0.420324 -0.085986 + 5 7 0 -2.076035 -0.085708 -0.032236 + 6 1 0 -2.970388 -0.500178 0.294634 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.7379236 4.6062480 4.1768356 + Leave Link 202 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2837386512 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:41 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:42 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:42 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000791 -0.000032 -0.000027 Ang= -0.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7402 S= 0.9108 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289804749694 + Leave Link 401 at Thu Jul 27 13:01:42 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335612550241 + DIIS: error= 8.41D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335612550241 IErMin= 1 ErrMin= 8.41D-04 + ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.709 Goal= None Shift= 0.000 + Gap= 0.746 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=1.61D-03 OVMax= 5.05D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335684537372 Delta-E= -0.000071987131 Rises=F Damp=F + DIIS: error= 2.91D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335684537372 IErMin= 2 ErrMin= 2.91D-04 + ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-06 BMatP= 1.47D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 + Coeff-Com: -0.976D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.973D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.43D-05 MaxDP=4.04D-04 DE=-7.20D-05 OVMax= 2.30D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335691581523 Delta-E= -0.000007044151 Rises=F Damp=F + DIIS: error= 7.79D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335691581523 IErMin= 3 ErrMin= 7.79D-05 + ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 7.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.396D-01 0.226D+00 0.814D+00 + Coeff: -0.396D-01 0.226D+00 0.814D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=1.44D-04 DE=-7.04D-06 OVMax= 8.42D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335692331808 Delta-E= -0.000000750285 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692331808 IErMin= 3 ErrMin= 7.79D-05 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.05D-06 + IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 + Coeff-Com: 0.482D-02-0.228D+00 0.643D+00 0.580D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.235D-02-0.111D+00 0.314D+00 0.795D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=1.94D-04 DE=-7.50D-07 OVMax= 6.07D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335692534561 Delta-E= -0.000000202753 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692534561 IErMin= 3 ErrMin= 7.79D-05 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 2.05D-06 + IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 + Coeff-Com: 0.101D-01-0.168D+00-0.234D-01 0.641D+00 0.541D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.418D+00 0.582D+00 + Coeff: 0.481D-02-0.799D-01-0.111D-01 0.524D+00 0.563D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.55D-06 MaxDP=1.17D-04 DE=-2.03D-07 OVMax= 4.31D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335693834547 Delta-E= -0.000001299986 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693834547 IErMin= 1 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.55D-06 MaxDP=1.17D-04 DE=-1.30D-06 OVMax= 2.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335693736485 Delta-E= 0.000000098062 Rises=F Damp=F + DIIS: error= 6.44D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335693834547 IErMin= 1 ErrMin= 3.20D-05 + ErrMax= 6.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.671D+00 0.329D+00 + Coeff: 0.671D+00 0.329D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.00D-06 MaxDP=5.33D-05 DE= 9.81D-08 OVMax= 1.78D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693886158 Delta-E= -0.000000149673 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693886158 IErMin= 3 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-01 0.207D-01 0.954D+00 + Coeff: 0.256D-01 0.207D-01 0.954D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.88D-07 MaxDP=1.02D-05 DE=-1.50D-07 OVMax= 4.09D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693888522 Delta-E= -0.000000002364 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693888522 IErMin= 4 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 3.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D+00-0.151D+00 0.559D+00 0.904D+00 + Coeff: -0.312D+00-0.151D+00 0.559D+00 0.904D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=6.58D-06 DE=-2.36D-09 OVMax= 3.94D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693889813 Delta-E= -0.000000001290 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693889813 IErMin= 5 ErrMin= 1.30D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 1.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D+00-0.611D-01 0.199D+00 0.352D+00 0.634D+00 + Coeff: -0.124D+00-0.611D-01 0.199D+00 0.352D+00 0.634D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=1.53D-06 DE=-1.29D-09 OVMax= 9.91D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693889938 Delta-E= -0.000000000125 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693889938 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 9.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D-02 0.138D-02-0.142D-01-0.145D-01 0.221D+00 0.802D+00 + Coeff: 0.407D-02 0.138D-02-0.142D-01-0.145D-01 0.221D+00 0.802D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=1.93D-06 DE=-1.25D-10 OVMax= 1.33D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693890094 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693890094 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 5.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-02 0.835D-03-0.303D-02-0.702D-02-0.329D-01-0.286D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.200D-02 0.835D-03-0.303D-02-0.702D-02-0.329D-01-0.286D-01 + Coeff: 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=2.33D-06 DE=-1.56D-10 OVMax= 1.60D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693890281 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693890281 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 5.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01-0.800D-02 0.313D-01 0.491D-01-0.601D-01-0.424D+00 + Coeff-Com: -0.463D+00 0.189D+01 + Coeff: -0.167D-01-0.800D-02 0.313D-01 0.491D-01-0.601D-01-0.424D+00 + Coeff: -0.463D+00 0.189D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.30D-07 MaxDP=4.92D-06 DE=-1.88D-10 OVMax= 3.35D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693890674 Delta-E= -0.000000000393 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693890674 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 5.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-02 0.839D-03-0.203D-01-0.760D-02 0.412D+00 0.136D+01 + Coeff-Com: -0.116D+01-0.543D+01 0.585D+01 + Coeff: 0.148D-02 0.839D-03-0.203D-01-0.760D-02 0.412D+00 0.136D+01 + Coeff: -0.116D+01-0.543D+01 0.585D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=2.08D-05 DE=-3.93D-10 OVMax= 1.41D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693892321 Delta-E= -0.000000001647 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693892321 IErMin=10 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 5.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 19.23 CofMax= 10.00 Det=-9.49D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 13.67 CofMax= 10.00 Det=-1.40D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 13.68 CofMax= 10.00 Det=-1.40D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.654D-02 0.281D+00 0.144D+01 0.298D+01-0.760D+01-0.481D+01 + Coeff-Com: 0.871D+01 + Coeff: 0.654D-02 0.281D+00 0.144D+01 0.298D+01-0.760D+01-0.481D+01 + Coeff: 0.871D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=1.62D-04 DE=-1.65D-09 OVMax= 1.10D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335693904475 Delta-E= -0.000000012154 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 11 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693904475 IErMin= 8 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 4.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 16.96 CofMax= 10.00 Det=-2.72D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 15.73 CofMax= 10.00 Det=-2.74D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.73 CofMax= 10.00 Det=-3.84D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.34 CofMax= 10.00 Det=-3.90D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.326D+00-0.894D+01 0.627D+01 0.335D+01 + Coeff: 0.326D+00-0.894D+01 0.627D+01 0.335D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.74D-05 MaxDP=5.61D-04 DE=-1.22D-08 OVMax= 3.79D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335693937456 Delta-E= -0.000000032981 Rises=F Damp=F + DIIS: error= 7.53D-07 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693937456 IErMin= 5 ErrMin= 7.53D-07 + ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-11 BMatP= 4.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D+01-0.936D+01 0.527D+01 0.299D+01 0.252D+00 + Coeff: 0.185D+01-0.936D+01 0.527D+01 0.299D+01 0.252D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=9.42D-05 DE=-3.30D-08 OVMax= 6.34D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335693941622 Delta-E= -0.000000004166 Rises=F Damp=F + DIIS: error= 6.91D-07 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693941622 IErMin= 6 ErrMin= 6.91D-07 + ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 4.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+01-0.917D+01 0.527D+01 0.293D+01 0.174D+00 0.821D-01 + Coeff: 0.171D+01-0.917D+01 0.527D+01 0.293D+01 0.174D+00 0.821D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.41D-09 MaxDP=1.00D-07 DE=-4.17D-09 OVMax= 6.47D-07 + + SCF Done: E(UB3LYP) = -186.335693942 A.U. after 18 cycles + NFock= 18 Conv=0.64D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7393 S= 0.9104 + = 0.00000000000 + KE= 1.859193103421D+02 PE=-5.594844512200D+02 EE= 1.269457082850D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7393, after 0.7677 + Leave Link 502 at Thu Jul 27 13:01:43 2023, MaxMem= 1879048192 cpu: 10.3 elap: 1.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:01:43 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:43 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:43 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 2.3 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.01120530D+00-1.34112804D-01 4.59908369D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003232184 0.001848735 0.007474063 + 2 8 0.000909064 -0.003331897 0.009015732 + 3 1 -0.002987311 -0.001153542 -0.007855546 + 4 1 -0.001201003 0.002640988 -0.008632090 + 5 7 0.000081790 -0.000017139 -0.000012582 + 6 1 -0.000034725 0.000012854 0.000010423 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009015732 RMS 0.004202122 + Leave Link 716 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016184222 RMS 0.004672199 + Search for a saddle point. + Step number 14 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 5 6 7 8 + 9 10 11 12 13 + 14 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38772 + R2 0.00844 0.39467 + R3 0.04206 -0.00420 0.34375 + R4 -0.01754 0.00020 0.02030 0.01833 + R5 -0.00473 0.00021 0.00339 -0.00476 0.39491 + A1 0.09085 0.00784 0.00328 0.00183 0.00052 + A2 0.06909 0.00334 0.00455 0.00680 0.00098 + A3 0.00221 -0.00016 0.00369 0.00659 -0.00318 + A4 0.00222 -0.00028 -0.00787 -0.00965 0.00373 + D1 0.01186 -0.00174 -0.01112 0.00032 -0.00002 + D2 0.00283 -0.00022 -0.00458 0.00053 0.00013 + D3 0.00145 -0.00024 -0.00048 -0.00011 0.00016 + A1 A2 A3 A4 D1 + A1 0.27966 + A2 0.02676 0.19391 + A3 0.00019 0.00473 0.02131 + A4 -0.00092 -0.00043 -0.01153 0.01010 + D1 -0.00556 -0.00991 -0.00026 -0.00108 0.03636 + D2 -0.00019 -0.00239 0.00027 -0.00017 -0.00078 + D3 0.00009 0.00314 0.00167 0.00029 -0.00091 + D2 D3 + D2 -0.00010 + D3 0.00008 0.00116 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00038 0.00024 0.00181 0.01158 0.03355 + Eigenvalues --- 0.17262 0.22815 0.33546 0.39444 0.39524 + Eigenvalues --- 0.472701000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 R4 A3 A2 + 1 0.97425 -0.16139 -0.13746 -0.06464 0.02354 + R3 R1 D3 A1 R5 + 1 0.02017 -0.01967 0.01852 0.00494 -0.00146 + RFO step: Lambda0=5.043456942D-07 Lambda=-8.60249718D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01652201 RMS(Int)= 0.00051121 + Iteration 2 RMS(Cart)= 0.00039783 RMS(Int)= 0.00000023 + Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.37D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58353 0.00004 0.00000 -0.00055 -0.00055 2.58297 + R2 1.94569 -0.00000 0.00000 0.00001 0.00001 1.94570 + R3 1.84056 -0.00011 0.00000 0.00026 0.00026 1.84082 + R4 3.65377 0.00003 0.00000 -0.01056 -0.01056 3.64321 + R5 1.96249 -0.00001 0.00000 -0.00000 -0.00000 1.96249 + A1 1.76864 -0.00000 0.00000 0.00012 0.00012 1.76876 + A2 1.82804 -0.00009 0.00000 0.00065 0.00065 1.82870 + A3 3.00900 -0.00000 0.00000 -0.01312 -0.01312 2.99588 + A4 2.80544 -0.00004 0.00000 -0.02852 -0.02852 2.77692 + D1 -2.64546 -0.01618 0.00000 0.00000 0.00000 -2.64546 + D2 1.33556 -0.00001 0.00000 0.03036 0.03036 1.36592 + D3 -0.17953 -0.00002 0.00000 0.00458 0.00458 -0.17495 + Item Value Threshold Converged? + Maximum Force 0.000110 0.000450 YES + RMS Force 0.000047 0.000300 YES + Maximum Displacement 0.023670 0.001800 NO + RMS Displacement 0.016500 0.001200 NO + Predicted change in Energy=-1.776136D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.837693 -1.549079 0.002492 + 2 8 0 -0.689247 -2.214753 -0.323439 + 3 1 0 -2.423925 -2.317963 0.356417 + 4 1 0 0.018909 -1.553943 -0.219731 + 5 7 0 1.398173 -0.295592 0.260899 + 6 1 0 1.999994 0.302483 0.859740 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366851 0.000000 + 3 H 1.029618 1.866002 0.000000 + 4 H 1.869861 0.974120 2.623568 0.000000 + 5 N 3.479775 2.895160 4.325221 1.927906 0.000000 + 6 H 4.346378 3.868902 5.166346 2.921690 1.038505 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.20D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.373404 -0.569480 -0.079953 + 2 8 0 0.731419 0.633755 0.011499 + 3 1 0 2.208400 -0.397891 0.497500 + 4 1 0 -0.213053 0.420127 -0.094550 + 5 7 0 -2.072378 -0.086213 -0.036666 + 6 1 0 -2.953885 -0.502426 0.321390 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.7126066 4.6239583 4.1934309 + Leave Link 202 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3373901559 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000403 -0.000022 -0.000326 Ang= -0.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7392 S= 0.9104 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290075668603 + Leave Link 401 at Thu Jul 27 13:01:44 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335493577178 + DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335493577178 IErMin= 1 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.707 Goal= None Shift= 0.000 + Gap= 0.745 Goal= None Shift= 0.000 + GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.83D-04 MaxDP=3.10D-03 OVMax= 9.10D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335672003319 Delta-E= -0.000178426140 Rises=F Damp=F + DIIS: error= 5.06D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335672003319 IErMin= 2 ErrMin= 5.06D-04 + ErrMax= 5.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 3.65D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 + Coeff-Com: -0.101D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.100D+00 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.42D-05 MaxDP=7.49D-04 DE=-1.78D-04 OVMax= 3.96D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335689896728 Delta-E= -0.000017893410 Rises=F Damp=F + DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335689896728 IErMin= 3 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 1.76D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: -0.249D-01 0.621D-01 0.963D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.248D-01 0.621D-01 0.963D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=3.03D-04 DE=-1.79D-05 OVMax= 1.81D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335692033940 Delta-E= -0.000002137212 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692033940 IErMin= 3 ErrMin= 1.29D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 3.36D-06 + IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 + Coeff-Com: 0.682D-02-0.237D+00 0.694D+00 0.536D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.314D-02-0.109D+00 0.320D+00 0.786D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=2.81D-04 DE=-2.14D-06 OVMax= 8.04D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335692321390 Delta-E= -0.000000287450 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692321390 IErMin= 3 ErrMin= 1.29D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 3.36D-06 + IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 + Coeff-Com: 0.994D-02-0.164D+00 0.436D-01 0.629D+00 0.481D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.438D+00 0.562D+00 + Coeff: 0.433D-02-0.714D-01 0.190D-01 0.521D+00 0.527D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.74D-04 DE=-2.87D-07 OVMax= 6.05D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335693461796 Delta-E= -0.000001140406 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693461796 IErMin= 6 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 3.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-02-0.513D-01-0.108D+00 0.196D+00 0.349D+00 0.611D+00 + Coeff: 0.401D-02-0.513D-01-0.108D+00 0.196D+00 0.349D+00 0.611D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.61D-06 MaxDP=5.88D-05 DE=-1.14D-06 OVMax= 2.73D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335694372818 Delta-E= -0.000000911022 Rises=F Damp=F + DIIS: error= 3.44D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335694372818 IErMin= 1 ErrMin= 3.44D-06 + ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 7.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.61D-06 MaxDP=5.88D-05 DE=-9.11D-07 OVMax= 4.17D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335694374439 Delta-E= -0.000000001620 Rises=F Damp=F + DIIS: error= 6.23D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335694374439 IErMin= 1 ErrMin= 3.44D-06 + ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 7.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D+00 0.442D+00 + Coeff: 0.558D+00 0.442D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.65D-07 MaxDP=1.17D-05 DE=-1.62D-09 OVMax= 2.81D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335694377036 Delta-E= -0.000000002598 Rises=F Damp=F + DIIS: error= 2.97D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335694377036 IErMin= 3 ErrMin= 2.97D-06 + ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 7.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D+00 0.220D+00 0.653D+00 + Coeff: 0.128D+00 0.220D+00 0.653D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=3.99D-06 DE=-2.60D-09 OVMax= 2.36D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335694377900 Delta-E= -0.000000000864 Rises=F Damp=F + DIIS: error= 2.99D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694377900 IErMin= 3 ErrMin= 2.97D-06 + ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D+00-0.435D-01 0.435D+00 0.791D+00 + Coeff: -0.182D+00-0.435D-01 0.435D+00 0.791D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=5.74D-06 DE=-8.64D-10 OVMax= 3.71D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335694379028 Delta-E= -0.000000001128 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694379028 IErMin= 5 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 5.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-01-0.238D-01-0.229D-01 0.160D+00 0.922D+00 + Coeff: -0.356D-01-0.238D-01-0.229D-01 0.160D+00 0.922D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=4.99D-06 DE=-1.13D-09 OVMax= 3.38D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335694379941 Delta-E= -0.000000000913 Rises=F Damp=F + DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694379941 IErMin= 6 ErrMin= 2.92D-06 + ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 2.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-01 0.162D-02-0.650D-01-0.886D-01 0.483D-01 0.109D+01 + Coeff: 0.158D-01 0.162D-02-0.650D-01-0.886D-01 0.483D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.07D-07 MaxDP=6.01D-06 DE=-9.13D-10 OVMax= 4.11D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335694381035 Delta-E= -0.000000001095 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694381035 IErMin= 7 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01-0.629D-03 0.444D-01 0.328D-01-0.173D+00-0.464D+00 + Coeff-Com: 0.157D+01 + Coeff: -0.122D-01-0.629D-03 0.444D-01 0.328D-01-0.173D+00-0.464D+00 + Coeff: 0.157D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=8.36D-06 DE=-1.09D-09 OVMax= 5.73D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335694382555 Delta-E= -0.000000001520 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694382555 IErMin= 8 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.573D-01-0.158D-01 0.153D+00 0.241D+00 0.496D-01-0.199D+01 + Coeff-Com: 0.135D+00 0.249D+01 + Coeff: -0.573D-01-0.158D-01 0.153D+00 0.241D+00 0.496D-01-0.199D+01 + Coeff: 0.135D+00 0.249D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=2.35D-05 DE=-1.52D-09 OVMax= 1.61D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335694386800 Delta-E= -0.000000004244 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694386800 IErMin= 9 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 2.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.96 CofMax= 10.00 Det=-8.11D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.90 CofMax= 10.00 Det=-8.12D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.821D-02 0.426D-01 0.714D+00 0.415D+00-0.729D+01 0.205D+01 + Coeff-Com: 0.507D+01 + Coeff: -0.821D-02 0.426D-01 0.714D+00 0.415D+00-0.729D+01 0.205D+01 + Coeff: 0.507D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.51D-06 MaxDP=1.41D-04 DE=-4.24D-09 OVMax= 9.63D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335694411647 Delta-E= -0.000000024847 Rises=F Damp=F + DIIS: error= 2.79D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694411647 IErMin= 8 ErrMin= 2.79D-06 + ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 24.99 CofMax= 10.00 Det=-1.02D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.723D-03 0.699D+00 0.734D+00-0.895D+01 0.543D+00 0.588D+01 + Coeff-Com: 0.209D+01 + Coeff: -0.723D-03 0.699D+00 0.734D+00-0.895D+01 0.543D+00 0.588D+01 + Coeff: 0.209D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.52D-05 MaxDP=3.73D-04 DE=-2.48D-08 OVMax= 2.55D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335694472596 Delta-E= -0.000000060949 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 11 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694472596 IErMin= 8 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.303D+00 0.346D+00 0.289D+01-0.314D+01-0.309D+01-0.408D+00 + Coeff-Com: 0.313D+01 0.159D+01 + Coeff: -0.303D+00 0.346D+00 0.289D+01-0.314D+01-0.309D+01-0.408D+00 + Coeff: 0.313D+01 0.159D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.45D-05 MaxDP=8.13D-04 DE=-6.09D-08 OVMax= 5.51D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335694580834 Delta-E= -0.000000108238 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 12 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694580834 IErMin= 9 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 2.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.330D+00 0.324D+00 0.317D+01-0.273D+01-0.416D+01-0.380D+00 + Coeff-Com: 0.343D+01 0.176D+01-0.894D-01 + Coeff: -0.330D+00 0.324D+00 0.317D+01-0.273D+01-0.416D+01-0.380D+00 + Coeff: 0.343D+01 0.176D+01-0.894D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=2.01D-05 DE=-1.08D-07 OVMax= 1.35D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335694583058 Delta-E= -0.000000002224 Rises=F Damp=F + DIIS: error= 2.23D-06 at cycle 13 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335694583058 IErMin= 9 ErrMin= 1.99D-06 + ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 2.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 38.76 CofMax= 10.00 Det=-8.81D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 38.72 CofMax= 10.00 Det=-9.83D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 38.02 CofMax= 10.00 Det=-9.86D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 37.18 CofMax= 10.00 Det=-1.04D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 35.62 CofMax= 10.00 Det=-1.08D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 35.66 CofMax= 10.00 Det=-1.08D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 26.96 CofMax= 10.00 Det=-1.91D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 25.63 CofMax= 10.00 Det=-2.25D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.866D+01-0.766D+01 + Coeff: 0.866D+01-0.766D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=1.70D-04 DE=-2.22D-09 OVMax= 1.15D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335694563455 Delta-E= 0.000000019603 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335694583058 IErMin= 3 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 4.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D+01-0.513D+01 0.389D+00 + Coeff: 0.574D+01-0.513D+01 0.389D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=7.60D-06 DE= 1.96D-08 OVMax= 5.15D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335694562550 Delta-E= 0.000000000905 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 15 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.335694583058 IErMin= 3 ErrMin= 1.96D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.81D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D+00-0.261D+00 0.143D+00 0.846D+00 + Coeff: 0.273D+00-0.261D+00 0.143D+00 0.846D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.40D-08 MaxDP=9.76D-07 DE= 9.05D-10 OVMax= 6.21D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335694562663 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.335694583058 IErMin= 3 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D+01 0.434D+01-0.322D+00-0.626D+00 0.237D+01 + Coeff: -0.475D+01 0.434D+01-0.322D+00-0.626D+00 0.237D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=2.26D-05 DE=-1.12D-10 OVMax= 1.53D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335694565381 Delta-E= -0.000000002719 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.335694583058 IErMin= 6 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.836D+00-0.656D+00-0.117D+00-0.124D+01-0.111D+01 0.329D+01 + Coeff: 0.836D+00-0.656D+00-0.117D+00-0.124D+01-0.111D+01 0.329D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.70D-06 MaxDP=7.03D-05 DE=-2.72D-09 OVMax= 4.76D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335694573664 Delta-E= -0.000000008282 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.335694583058 IErMin= 7 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 23.84 CofMax= 10.00 Det=-1.37D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 20.55 CofMax= 10.00 Det=-1.74D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.180D+01 0.165D+01-0.119D+00 0.415D+00 0.847D+00 + Coeff: -0.180D+01 0.165D+01-0.119D+00 0.415D+00 0.847D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=8.10D-06 DE=-8.28D-09 OVMax= 5.47D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335694574602 Delta-E= -0.000000000938 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.335694583058 IErMin= 6 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D+01-0.177D+01-0.259D+00-0.753D+01 0.284D+01 0.569D+01 + Coeff: 0.203D+01-0.177D+01-0.259D+00-0.753D+01 0.284D+01 0.569D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.83D-05 MaxDP=5.75D-04 DE=-9.38D-10 OVMax= 3.88D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335694632941 Delta-E= -0.000000058339 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694632941 IErMin= 7 ErrMin= 1.43D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 15.47 CofMax= 10.00 Det=-6.97D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.762D+01-0.739D+01-0.736D+01 0.886D+00 0.537D+01 0.187D+01 + Coeff: 0.762D+01-0.739D+01-0.736D+01 0.886D+00 0.537D+01 0.187D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.23D-05 MaxDP=9.41D-04 DE=-5.83D-08 OVMax= 6.31D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335694693395 Delta-E= -0.000000060454 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694693395 IErMin= 6 ErrMin= 1.43D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 11.86 CofMax= 10.00 Det=-1.06D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.713D+01-0.760D+01-0.174D+01 0.147D+01 0.853D+00 0.884D+00 + Coeff: 0.713D+01-0.760D+01-0.174D+01 0.147D+01 0.853D+00 0.884D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.54D-04 DE=-6.05D-08 OVMax= 1.03D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335694699391 Delta-E= -0.000000005996 Rises=F Damp=F + DIIS: error= 7.45D-07 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694699391 IErMin= 7 ErrMin= 7.45D-07 + ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D+01-0.300D+01-0.287D+00-0.471D+00-0.132D+00-0.724D+00 + Coeff-Com: 0.208D+01 + Coeff: 0.354D+01-0.300D+01-0.287D+00-0.471D+00-0.132D+00-0.724D+00 + Coeff: 0.208D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.96D-05 MaxDP=6.02D-04 DE=-6.00D-09 OVMax= 4.01D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335694711379 Delta-E= -0.000000011988 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694711379 IErMin= 7 ErrMin= 7.45D-07 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 5.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D+01-0.154D+01 0.198D+00-0.394D+00-0.254D+00-0.933D+00 + Coeff-Com: 0.121D+01 0.845D+00 + Coeff: 0.187D+01-0.154D+01 0.198D+00-0.394D+00-0.254D+00-0.933D+00 + Coeff: 0.121D+01 0.845D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.89D-06 MaxDP=8.98D-05 DE=-1.20D-08 OVMax= 5.96D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335694711767 Delta-E= -0.000000000388 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 24 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694711767 IErMin= 9 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 5.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.759D+00 0.627D+00 0.227D+00-0.382D-01-0.251D-01 0.195D-01 + Coeff-Com: -0.192D+00 0.649D-01 0.108D+01 + Coeff: -0.759D+00 0.627D+00 0.227D+00-0.382D-01-0.251D-01 0.195D-01 + Coeff: -0.192D+00 0.649D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=2.32D-05 DE=-3.88D-10 OVMax= 1.54D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335694711791 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 2.26D-07 at cycle 25 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335694711791 IErMin= 9 ErrMin= 1.23D-07 + ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D+00 0.256D+00 0.146D-01-0.422D-02 0.550D-01 0.256D+00 + Coeff-Com: -0.322D+00-0.122D+00 0.955D-01 0.108D+01 + Coeff: -0.305D+00 0.256D+00 0.146D-01-0.422D-02 0.550D-01 0.256D+00 + Coeff: -0.322D+00-0.122D+00 0.955D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.65D-07 MaxDP=1.48D-05 DE=-2.38D-11 OVMax= 9.77D-05 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335694711794 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.95D-08 at cycle 26 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335694711794 IErMin=11 ErrMin= 3.95D-08 + ErrMax= 3.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-14 BMatP= 1.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.950D-02 0.430D-02-0.327D-02 0.108D-01 0.144D-02-0.511D-02 + Coeff-Com: 0.388D-02-0.894D-02-0.274D-01 0.726D-02 0.103D+01 + Coeff: -0.950D-02 0.430D-02-0.327D-02 0.108D-01 0.144D-02-0.511D-02 + Coeff: 0.388D-02-0.894D-02-0.274D-01 0.726D-02 0.103D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=4.73D-06 DE=-2.70D-12 OVMax= 3.12D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335694712 A.U. after 33 cycles + NFock= 32 Conv=0.31D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7375 S= 0.9098 + = 0.00000000000 + KE= 1.859193584542D+02 PE=-5.595867726735D+02 EE= 1.269943293516D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7375, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:47 2023, MaxMem= 1879048192 cpu: 18.8 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335694711794 Grad=1.507D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335694712 a.u. after 1 cycles + Convg = 0.1507D-06 1 Fock formations. + S**2 = 1.7375 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7375 S= 0.9098 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7375, after 0.7676 + Leave Link 508 at Thu Jul 27 13:01:47 2023, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:47 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:47 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 2.4 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.97816048D-01-1.37228856D-01 4.77971907D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003268840 0.001965960 0.007391129 + 2 8 0.000775737 -0.003193480 0.009077206 + 3 1 -0.002987337 -0.001324024 -0.007813689 + 4 1 -0.001112132 0.002562116 -0.008643600 + 5 7 0.000093485 -0.000011306 -0.000022783 + 6 1 -0.000038592 0.000000735 0.000011737 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009077206 RMS 0.004194109 + Leave Link 716 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016156832 RMS 0.004664146 + Search for a saddle point. + Step number 15 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 14 + 15 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38757 + R2 0.00845 0.39467 + R3 0.04230 -0.00423 0.34328 + R4 -0.01781 0.00024 0.02088 0.01905 + R5 -0.00478 0.00022 0.00347 -0.00491 0.39489 + A1 0.09086 0.00784 0.00325 0.00185 0.00053 + A2 0.06900 0.00336 0.00457 0.00684 0.00094 + A3 0.00174 -0.00012 0.00462 0.00720 -0.00334 + A4 0.00119 -0.00016 -0.00583 -0.00909 0.00325 + D1 0.01192 -0.00175 -0.01124 0.00045 0.00001 + D2 0.00225 -0.00020 -0.00300 0.00041 0.00011 + D3 0.00227 -0.00021 -0.00315 0.00103 -0.00014 + A1 A2 A3 A4 D1 + A1 0.27966 + A2 0.02677 0.19345 + A3 0.00021 0.00455 0.02165 + A4 -0.00084 -0.00091 -0.01128 0.00785 + D1 -0.00557 -0.00987 -0.00007 -0.00060 0.03631 + D2 -0.00018 -0.00142 0.00052 0.00001 -0.00064 + D3 0.00011 0.00039 0.00170 -0.00103 -0.00094 + D2 D3 + D2 0.00010 + D3 0.00004 0.00030 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00042 0.00010 0.00046 0.01140 0.03346 + Eigenvalues --- 0.17221 0.22803 0.33496 0.39444 0.39522 + Eigenvalues --- 0.472601000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.70641 -0.56506 -0.24999 -0.24814 0.23710 + A2 R1 R3 A1 R5 + 1 0.02316 -0.02146 0.01948 0.00499 -0.00114 + RFO step: Lambda0=7.306488353D-07 Lambda=-7.00606301D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.925 + Iteration 1 RMS(Cart)= 0.03863391 RMS(Int)= 0.00954204 + Iteration 2 RMS(Cart)= 0.00471918 RMS(Int)= 0.00008810 + Iteration 3 RMS(Cart)= 0.00009762 RMS(Int)= 0.00000002 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 9.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58297 -0.00002 0.00000 0.00194 0.00194 2.58492 + R2 1.94570 0.00000 0.00000 -0.00019 -0.00019 1.94551 + R3 1.84082 0.00004 0.00000 -0.00285 -0.00285 1.83797 + R4 3.64321 0.00003 0.00000 -0.00113 -0.00113 3.64209 + R5 1.96249 -0.00002 0.00000 0.00026 0.00026 1.96275 + A1 1.76876 0.00000 0.00000 -0.00059 -0.00059 1.76817 + A2 1.82870 -0.00003 0.00000 -0.00050 -0.00050 1.82820 + A3 2.99588 0.00001 0.00000 -0.00516 -0.00516 2.99072 + A4 2.77692 -0.00006 0.00000 -0.04500 -0.04500 2.73192 + D1 -2.64546 -0.01616 0.00000 0.00000 -0.00000 -2.64546 + D2 1.36592 -0.00000 0.00000 -0.02317 -0.02317 1.34275 + D3 -0.17495 -0.00002 0.00000 -0.20720 -0.20720 -0.38215 + Item Value Threshold Converged? + Maximum Force 0.000055 0.000450 YES + RMS Force 0.000027 0.000300 YES + Maximum Displacement 0.090745 0.001800 NO + RMS Displacement 0.040162 0.001200 NO + Predicted change in Energy=-3.273246D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.826305 -1.538203 0.015826 + 2 8 0 -0.690073 -2.213515 -0.336347 + 3 1 0 -2.415739 -2.305016 0.368635 + 4 1 0 0.025962 -1.563128 -0.235025 + 5 7 0 1.420391 -0.324570 0.250839 + 6 1 0 1.951974 0.315584 0.872450 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367880 0.000000 + 3 H 1.029519 1.866359 0.000000 + 4 H 1.869342 0.972612 2.622347 0.000000 + 5 N 3.474071 2.892569 4.318788 1.927309 0.000000 + 6 H 4.294848 3.852005 5.118427 2.909567 1.038642 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.39D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.366055 -0.572944 -0.083213 + 2 8 0 0.732479 0.635448 0.014076 + 3 1 0 2.201253 -0.410222 0.496334 + 4 1 0 -0.211846 0.429326 -0.094274 + 5 7 0 -2.071532 -0.073165 -0.034357 + 6 1 0 -2.910903 -0.579922 0.308325 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.1822109 4.6491916 4.2083759 + Leave Link 202 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3679208334 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999988 -0.004925 -0.000228 0.000215 Ang= -0.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7375 S= 0.9098 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290049953895 + Leave Link 401 at Thu Jul 27 13:01:48 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.334338401179 + DIIS: error= 4.32D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.334338401179 IErMin= 1 ErrMin= 4.32D-03 + ErrMax= 4.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 2.32D-03 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.32D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.707 Goal= None Shift= 0.000 + Gap= 0.743 Goal= None Shift= 0.000 + GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.40D-04 MaxDP=8.50D-03 OVMax= 2.90D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335532402065 Delta-E= -0.001194000886 Rises=F Damp=F + DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335532402065 IErMin= 2 ErrMin= 1.49D-03 + ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 2.32D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 + Coeff-Com: -0.111D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.110D+00 0.111D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.40D-04 MaxDP=2.09D-03 DE=-1.19D-03 OVMax= 1.40D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335661985415 Delta-E= -0.000129583350 Rises=F Damp=F + DIIS: error= 3.76D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335661985415 IErMin= 3 ErrMin= 3.76D-04 + ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 + Coeff-Com: -0.219D-01-0.214D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.218D-01-0.213D-01 0.104D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.61D-05 MaxDP=1.10D-03 DE=-1.30D-04 OVMax= 6.08D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335678789335 Delta-E= -0.000016803921 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335678789335 IErMin= 4 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.04D-05 + IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 + Coeff-Com: 0.102D-01-0.269D+00 0.699D+00 0.560D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.388D-02-0.103D+00 0.267D+00 0.832D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.34D-05 MaxDP=6.43D-04 DE=-1.68D-05 OVMax= 2.59D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335679760227 Delta-E= -0.000000970892 Rises=F Damp=F + DIIS: error= 3.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335679760227 IErMin= 4 ErrMin= 2.61D-04 + ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 2.04D-05 + IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 + Coeff-Com: 0.108D-01-0.174D+00 0.137D+00 0.626D+00 0.401D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.461D+00 0.539D+00 + Coeff: 0.362D-02-0.583D-01 0.457D-01 0.516D+00 0.493D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=4.53D-04 DE=-9.71D-07 OVMax= 1.44D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335686140359 Delta-E= -0.000006380132 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335686140359 IErMin= 6 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 2.04D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: 0.383D-02-0.429D-01-0.113D+00 0.212D+00 0.359D+00 0.581D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.483D-01 0.952D+00 + Coeff: 0.383D-02-0.428D-01-0.113D+00 0.212D+00 0.359D+00 0.582D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.62D-04 DE=-6.38D-06 OVMax= 1.03D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -186.335687061348 Delta-E= -0.000000920989 Rises=F Damp=F + DIIS: error= 8.82D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335687061348 IErMin= 7 ErrMin= 8.82D-06 + ErrMax= 8.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 3.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-02 0.246D-01-0.298D-01-0.965D-01-0.241D-01 0.138D+00 + Coeff-Com: 0.989D+00 + Coeff: -0.125D-02 0.246D-01-0.298D-01-0.965D-01-0.241D-01 0.138D+00 + Coeff: 0.989D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=2.96D-05 DE=-9.21D-07 OVMax= 1.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -186.335687955196 Delta-E= -0.000000893849 Rises=F Damp=F + DIIS: error= 8.61D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335687955196 IErMin= 1 ErrMin= 8.61D-06 + ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 6.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=2.96D-05 DE=-8.94D-07 OVMax= 9.35D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335687962837 Delta-E= -0.000000007641 Rises=F Damp=F + DIIS: error= 8.48D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335687962837 IErMin= 2 ErrMin= 8.48D-06 + ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 6.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D+00 0.502D+00 + Coeff: 0.498D+00 0.502D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=8.16D-06 DE=-7.64D-09 OVMax= 4.72D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335687967417 Delta-E= -0.000000004579 Rises=F Damp=F + DIIS: error= 8.38D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335687967417 IErMin= 3 ErrMin= 8.38D-06 + ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 6.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00 0.204D+00 0.650D+00 + Coeff: 0.146D+00 0.204D+00 0.650D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.42D-07 MaxDP=9.73D-06 DE=-4.58D-09 OVMax= 6.37D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335687972368 Delta-E= -0.000000004952 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335687972368 IErMin= 4 ErrMin= 8.37D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00-0.137D+00 0.558D+00 0.767D+00 + Coeff: -0.189D+00-0.137D+00 0.558D+00 0.767D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=1.71D-05 DE=-4.95D-09 OVMax= 1.12D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335687981045 Delta-E= -0.000000008677 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335687981045 IErMin= 5 ErrMin= 8.31D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 2.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.779D-01-0.827D-01-0.604D-01 0.431D-01 0.118D+01 + Coeff: -0.779D-01-0.827D-01-0.604D-01 0.431D-01 0.118D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.15D-05 DE=-8.68D-09 OVMax= 1.43D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335687991997 Delta-E= -0.000000010953 Rises=F Damp=F + DIIS: error= 8.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335687991997 IErMin= 6 ErrMin= 8.28D-06 + ErrMax= 8.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.346D-01-0.455D-01-0.147D+00-0.108D+00 0.710D+00 0.626D+00 + Coeff: -0.346D-01-0.455D-01-0.147D+00-0.108D+00 0.710D+00 0.626D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.86D-07 MaxDP=1.49D-05 DE=-1.10D-08 OVMax= 9.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335687999619 Delta-E= -0.000000007622 Rises=F Damp=F + DIIS: error= 8.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335687999619 IErMin= 7 ErrMin= 8.26D-06 + ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.58 CofMax= 10.00 Det=-4.04D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.71 CofMax= 10.00 Det=-4.99D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.218D+00 0.204D+00-0.248D+01-0.242D+01 0.548D+01 + Coeff: 0.218D+00 0.204D+00-0.248D+01-0.242D+01 0.548D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.64D-06 MaxDP=1.16D-04 DE=-7.62D-09 OVMax= 7.71D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335688058347 Delta-E= -0.000000058728 Rises=F Damp=F + DIIS: error= 8.18D-06 at cycle 8 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335688058347 IErMin= 6 ErrMin= 8.18D-06 + ErrMax= 8.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 16.35 CofMax= 10.00 Det=-5.68D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.176D+00-0.456D+00-0.408D+01 0.196D+01 0.340D+01 + Coeff: 0.176D+00-0.456D+00-0.408D+01 0.196D+01 0.340D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.37D-05 MaxDP=3.59D-04 DE=-5.87D-08 OVMax= 2.39D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335688236877 Delta-E= -0.000000178530 Rises=F Damp=F + DIIS: error= 7.93D-06 at cycle 9 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335688236877 IErMin= 6 ErrMin= 7.93D-06 + ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 17.90 CofMax= 10.00 Det=-5.87D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.417D+01-0.524D+01-0.588D+01 0.610D+01 0.186D+01 + Coeff: 0.417D+01-0.524D+01-0.588D+01 0.610D+01 0.186D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.94D-05 MaxDP=1.06D-03 DE=-1.79D-07 OVMax= 7.01D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335688727667 Delta-E= -0.000000490790 Rises=F Damp=F + DIIS: error= 7.27D-06 at cycle 10 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335688727667 IErMin= 6 ErrMin= 7.27D-06 + ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+01-0.560D+01-0.870D+01 0.567D+01 0.251D+01 0.454D+00 + Coeff: 0.668D+01-0.560D+01-0.870D+01 0.567D+01 0.251D+01 0.454D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.72D-05 MaxDP=8.75D-04 DE=-4.91D-07 OVMax= 5.77D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335689096082 Delta-E= -0.000000368415 Rises=F Damp=F + DIIS: error= 6.72D-06 at cycle 11 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335689096082 IErMin= 7 ErrMin= 6.72D-06 + ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 37.65 CofMax= 10.00 Det=-3.26D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.824D+01 0.991D+00 0.558D+01 0.222D+01 0.786D+00-0.334D+00 + Coeff: -0.824D+01 0.991D+00 0.558D+01 0.222D+01 0.786D+00-0.334D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.59D-04 DE=-3.68D-07 OVMax= 1.05D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335689030652 Delta-E= 0.000000065430 Rises=F Damp=F + DIIS: error= 6.76D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.335689096082 IErMin= 6 ErrMin= 6.72D-06 + ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 40.78 CofMax= 10.00 Det=-5.46D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.436D+01 0.379D+01 0.156D+01-0.200D+00 0.100D+01-0.789D+00 + Coeff: -0.436D+01 0.379D+01 0.156D+01-0.200D+00 0.100D+01-0.789D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.68D-05 MaxDP=7.17D-04 DE= 6.54D-08 OVMax= 4.73D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335688726989 Delta-E= 0.000000303663 Rises=F Damp=F + DIIS: error= 7.21D-06 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= -186.335689096082 IErMin= 5 ErrMin= 6.72D-06 + ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 27.33 CofMax= 10.00 Det=-1.61D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.145D+01 0.126D+01 0.469D-01 0.787D+00-0.701D+00 0.105D+01 + Coeff: -0.145D+01 0.126D+01 0.469D-01 0.787D+00-0.701D+00 0.105D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.04D-05 MaxDP=9.24D-04 DE= 3.04D-07 OVMax= 6.10D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335689115671 Delta-E= -0.000000388683 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335689115671 IErMin= 7 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D+01 0.290D+01 0.457D+01-0.536D+01 0.528D-01 0.383D+01 + Coeff-Com: 0.475D+01 + Coeff: -0.975D+01 0.290D+01 0.457D+01-0.536D+01 0.528D-01 0.383D+01 + Coeff: 0.475D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.22D-04 MaxDP=9.83D-03 DE=-3.89D-07 OVMax= 6.28D-02 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335690319731 Delta-E= -0.000001204059 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 15 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335690319731 IErMin= 7 ErrMin= 6.67D-06 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.991D+01 0.311D+01 0.497D+01-0.599D+01 0.188D-01 0.392D+01 + Coeff-Com: 0.486D+01 0.136D-01 + Coeff: -0.991D+01 0.311D+01 0.497D+01-0.599D+01 0.188D-01 0.392D+01 + Coeff: 0.486D+01 0.136D-01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.99D-05 MaxDP=3.23D-04 DE=-1.20D-06 OVMax= 2.01D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335690398232 Delta-E= -0.000000078502 Rises=F Damp=F + DIIS: error= 1.74D-04 at cycle 16 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335690398232 IErMin= 7 ErrMin= 6.67D-06 + ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 11.10 CofMax= 10.00 Det=-9.13D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.43 CofMax= 10.00 Det=-6.07D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.314D+01 0.543D+01-0.138D+01 0.362D+00 0.129D+00 0.516D+01 + Coeff-Com: -0.556D+01 + Coeff: -0.314D+01 0.543D+01-0.138D+01 0.362D+00 0.129D+00 0.516D+01 + Coeff: -0.556D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.75D-04 MaxDP=9.09D-03 DE=-7.85D-08 OVMax= 5.81D-02 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335689276449 Delta-E= 0.000001121783 Rises=F Damp=F + DIIS: error= 9.75D-06 at cycle 17 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -186.335690398232 IErMin= 5 ErrMin= 6.67D-06 + ErrMax= 9.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 13.98 CofMax= 10.00 Det=-1.23D-12 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.357D+01 0.575D+01-0.111D+01-0.125D+00 0.631D+01-0.684D+01 + Coeff-Com: 0.584D+00 + Coeff: -0.357D+01 0.575D+01-0.111D+01-0.125D+00 0.631D+01-0.684D+01 + Coeff: 0.584D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.72D-04 DE= 1.12D-06 OVMax= 1.11D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335689336949 Delta-E= -0.000000060500 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 6 EnMin= -186.335690398232 IErMin= 4 ErrMin= 6.67D-06 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 14.90 CofMax= 10.00 Det=-1.77D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 16.61 CofMax= 10.00 Det=-1.81D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.81 CofMax= 10.00 Det=-2.38D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.82 CofMax= 10.00 Det=-2.51D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.90 CofMax= 10.00 Det=-2.52D-12 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.115D+00 0.586D+01-0.497D+01 + Coeff: 0.115D+00 0.586D+01-0.497D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.59D-06 MaxDP=6.17D-05 DE=-6.05D-08 OVMax= 2.49D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335689343900 Delta-E= -0.000000006951 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 19 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.335690398232 IErMin= 2 ErrMin= 9.75D-06 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00 0.412D+01-0.368D+01 0.434D+00 + Coeff: 0.132D+00 0.412D+01-0.368D+01 0.434D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.92D-05 MaxDP=4.50D-04 DE=-6.95D-09 OVMax= 2.95D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335689507351 Delta-E= -0.000000163451 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.335690398232 IErMin= 2 ErrMin= 9.75D-06 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D+00 0.569D+00-0.765D+00 0.139D+00 0.930D+00 + Coeff: 0.127D+00 0.569D+00-0.765D+00 0.139D+00 0.930D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.41D-05 MaxDP=9.93D-04 DE=-1.63D-07 OVMax= 6.47D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335689839969 Delta-E= -0.000000332618 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 21 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335690398232 IErMin= 2 ErrMin= 9.75D-06 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-09 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 11.92 CofMax= 10.00 Det=-2.24D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.125D+00-0.379D+00-0.165D+00 0.485D+00 0.934D+00 + Coeff: 0.125D+00-0.379D+00-0.165D+00 0.485D+00 0.934D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.93D-05 MaxDP=1.24D-03 DE=-3.33D-07 OVMax= 8.01D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335690195598 Delta-E= -0.000000355629 Rises=F Damp=F + DIIS: error= 6.86D-06 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.335690398232 IErMin= 6 ErrMin= 6.86D-06 + ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 9.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-01-0.503D+00-0.624D+00-0.144D+01 0.787D+00 0.275D+01 + Coeff: 0.356D-01-0.503D+00-0.624D+00-0.144D+01 0.787D+00 0.275D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.52D-04 MaxDP=5.59D-03 DE=-3.56D-07 OVMax= 3.56D-02 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335690948070 Delta-E= -0.000000752472 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335690948070 IErMin= 6 ErrMin= 6.86D-06 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 3.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D+00-0.401D+00-0.408D+00-0.832D+00 0.416D+00 0.175D+01 + Coeff-Com: 0.677D+00 + Coeff: -0.203D+00-0.401D+00-0.408D+00-0.832D+00 0.416D+00 0.175D+01 + Coeff: 0.677D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=5.25D-04 DE=-7.52D-07 OVMax= 3.28D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335690996856 Delta-E= -0.000000048786 Rises=F Damp=F + DIIS: error= 4.56D-05 at cycle 24 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335690996856 IErMin= 6 ErrMin= 6.86D-06 + ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.575D+00 0.509D+00 0.519D+00 0.136D+01-0.614D+00-0.260D+01 + Coeff-Com: -0.111D+01 0.352D+01 + Coeff: -0.575D+00 0.509D+00 0.519D+00 0.136D+01-0.614D+00-0.260D+01 + Coeff: -0.111D+01 0.352D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.15D-05 MaxDP=5.16D-04 DE=-4.88D-08 OVMax= 3.04D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335690968182 Delta-E= 0.000000028674 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 25 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -186.335690996856 IErMin= 6 ErrMin= 6.86D-06 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 3.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D+00 0.102D+00 0.128D+00 0.495D+00-0.165D-01-0.101D+01 + Coeff-Com: -0.133D+00 0.585D+00 0.710D+00 + Coeff: 0.142D+00 0.102D+00 0.128D+00 0.495D+00-0.165D-01-0.101D+01 + Coeff: -0.133D+00 0.585D+00 0.710D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.58D-06 MaxDP=8.81D-05 DE= 2.87D-08 OVMax= 4.59D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335690968 A.U. after 33 cycles + NFock= 32 Conv=0.56D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7388 S= 0.9103 + = 0.00000000000 + KE= 1.859206162858D+02 PE=-5.596423489692D+02 EE= 1.270181208818D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7388, after 0.7677 + Leave Link 502 at Thu Jul 27 13:01:51 2023, MaxMem= 1879048192 cpu: 18.4 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335691039654 Grad=1.110D-04 Max rot= 0.0032 deg. + QCNR: CnvC1=1.11D-09 CnvC2=1.11D-08 + LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-06 Max=7.28D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-06 Max=4.73D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=6.29D-07 Max=9.69D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=6.28D-07 Max=1.05D-05 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.80D-07 Max=1.17D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=6.60D-08 Max=7.40D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=4.80D-08 Max=5.94D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.54D-08 Max=4.99D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=1.52D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.96D-09 Max=4.75D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=9.02D-10 Max=1.41D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-10 Max=2.91D-09 NDo= 1 + Linear equations converged to 1.110D-09 1.110D-08 after 11 iterations. + Angle between quadratic step and gradient= 70.74 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356910397D+02 DE= 0.00D+00 F= -1.53D-08 + ILin= 2 X=1.000D+00 Y=-1.863356910473D+02 DE=-7.64D-09 F= 4.22D-11 OKLS=T + Accept linear search using points 1 and 2. + An expanding polynomial of degree 2 produced 0.9973 + Minimum is close to point 2 DX= -2.74D-03 DF= -5.68D-14 DXR= 2.75D-03 DFR= 7.44D-06 which will be used. + Iteration 2 EE= -186.335691047297 Delta-E= -0.000000007644 Grad=1.734D-06 Max rot= 0.0000 deg. + QCNR: CnvC1=1.73D-11 CnvC2=1.73D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=2.48D-08 Max=3.76D-07 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=8.37D-09 Max=1.34D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=8.13D-09 Max=1.60D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=5.43D-09 Max=1.05D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=2.23D-09 Max=4.30D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-09 Max=1.79D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=8.53D-10 Max=1.55D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=4.20D-10 Max=5.08D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.94D-10 Max=2.06D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=6.89D-11 Max=8.21D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-11 Max=2.11D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=5.01D-12 Max=7.50D-11 NDo= 1 + Linear equations converged to 1.734D-11 1.734D-10 after 11 iterations. + Angle between quadratic step and gradient= 85.49 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356910473D+02 DE= 0.00D+00 F= -1.99D-12 + ILin= 2 X=1.000D+00 Y=-1.863356910473D+02 DE=-1.31D-12 + Iteration 3 EE= -186.335691047299 Delta-E= -0.000000000001 Grad=6.353D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335691047 a.u. after 3 cycles + Convg = 0.6353D-07 25 Fock formations. + S**2 = 1.7389 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7389 S= 0.9103 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7389, after 0.7677 + Leave Link 508 at Thu Jul 27 13:01:53 2023, MaxMem= 1879048192 cpu: 19.5 elap: 2.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 2.4 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.72947989D-01-1.90921020D-01 4.69748452D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003830000 0.001559454 0.007256512 + 2 8 -0.000642650 -0.003891230 0.009048563 + 3 1 -0.003178352 -0.001198658 -0.007809705 + 4 1 -0.000068594 0.003418597 -0.008497058 + 5 7 0.000072426 0.000193388 0.000043586 + 6 1 -0.000012829 -0.000081552 -0.000041897 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009048563 RMS 0.004240439 + Leave Link 716 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016246673 RMS 0.004711769 + Search for a saddle point. + Step number 16 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 14 + 15 16 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38763 + R2 0.00845 0.39467 + R3 0.04216 -0.00422 0.34353 + R4 -0.01792 0.00024 0.02118 0.01902 + R5 -0.00477 0.00022 0.00346 -0.00490 0.39489 + A1 0.09085 0.00784 0.00327 0.00186 0.00052 + A2 0.06898 0.00336 0.00461 0.00682 0.00094 + A3 0.00169 -0.00012 0.00463 0.00709 -0.00330 + A4 0.00057 -0.00012 -0.00403 -0.00900 0.00320 + D1 0.01190 -0.00175 -0.01120 0.00049 0.00001 + D2 0.00097 -0.00010 0.00149 0.00089 -0.00022 + D3 0.00012 -0.00006 0.00303 0.00150 -0.00048 + A1 A2 A3 A4 D1 + A1 0.27966 + A2 0.02677 0.19347 + A3 0.00020 0.00448 0.02139 + A4 -0.00077 -0.00094 -0.01123 0.00814 + D1 -0.00557 -0.00986 -0.00007 -0.00036 0.03631 + D2 0.00003 -0.00068 0.00133 -0.00031 -0.00005 + D3 0.00036 0.00064 0.00208 -0.00100 -0.00004 + D2 D3 + D2 0.00013 + D3 0.00011 0.00035 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00045 0.00012 0.00075 0.01137 0.03338 + Eigenvalues --- 0.17223 0.22806 0.33516 0.39444 0.39522 + Eigenvalues --- 0.472601000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.66775 -0.53811 0.36174 -0.27987 -0.23397 + A2 R1 R3 A1 R5 + 1 0.01813 -0.01530 0.00741 0.00287 -0.00037 + RFO step: Lambda0=5.395961024D-07 Lambda=-1.20417674D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02543020 RMS(Int)= 0.00115774 + Iteration 2 RMS(Cart)= 0.00145714 RMS(Int)= 0.00000323 + Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 6.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58492 -0.00051 0.00000 -0.00213 -0.00213 2.58279 + R2 1.94551 0.00004 0.00000 0.00019 0.00019 1.94570 + R3 1.83797 0.00147 0.00000 0.00384 0.00384 1.84181 + R4 3.64209 0.00012 0.00000 0.00244 0.00244 3.64452 + R5 1.96275 -0.00008 0.00000 -0.00029 -0.00029 1.96246 + A1 1.76817 0.00006 0.00000 0.00076 0.00076 1.76893 + A2 1.82820 0.00006 0.00000 0.00069 0.00069 1.82889 + A3 2.99072 0.00010 0.00000 0.00896 0.00896 2.99968 + A4 2.73192 0.00001 0.00000 0.02851 0.02851 2.76044 + D1 -2.64546 -0.01625 0.00000 0.00000 0.00000 -2.64546 + D2 1.34275 0.00002 0.00000 0.04497 0.04497 1.38772 + D3 -0.38215 0.00003 0.00000 0.06328 0.06328 -0.31886 + Item Value Threshold Converged? + Maximum Force 0.001469 0.000450 NO + RMS Force 0.000472 0.000300 NO + Maximum Displacement 0.060684 0.001800 NO + RMS Displacement 0.026365 0.001200 NO + Predicted change in Energy=-5.785600D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.835698 -1.546375 0.008891 + 2 8 0 -0.691186 -2.212709 -0.328899 + 3 1 0 -2.423147 -2.316597 0.357855 + 4 1 0 0.020270 -1.555211 -0.221858 + 5 7 0 1.411885 -0.308927 0.257388 + 6 1 0 1.984087 0.310972 0.863000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366752 0.000000 + 3 H 1.029618 1.866043 0.000000 + 4 H 1.870278 0.974643 2.624131 0.000000 + 5 N 3.484225 2.896727 4.329931 1.928599 0.000000 + 6 H 4.332435 3.866093 5.155870 2.918242 1.038487 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.79D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.373915 -0.569803 -0.080804 + 2 8 0 0.731776 0.633126 0.012098 + 3 1 0 2.210184 -0.398111 0.494773 + 4 1 0 -0.213406 0.419250 -0.091904 + 5 7 0 -2.075406 -0.079982 -0.035147 + 6 1 0 -2.940556 -0.537645 0.312006 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.6988862 4.6186373 4.1883136 + Leave Link 202 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3234393420 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999996 0.002976 0.000135 -0.000307 Ang= 0.34 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7388 S= 0.9103 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290183376129 + Leave Link 401 at Thu Jul 27 13:01:54 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335251490759 + DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335251490759 IErMin= 1 ErrMin= 2.59D-03 + ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 7.77D-04 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.706 Goal= None Shift= 0.000 + Gap= 0.743 Goal= None Shift= 0.000 + GapD= 0.706 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.52D-04 MaxDP=4.75D-03 OVMax= 1.69D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335645283570 Delta-E= -0.000393792811 Rises=F Damp=F + DIIS: error= 9.15D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335645283570 IErMin= 2 ErrMin= 9.15D-04 + ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 7.77D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 + Coeff-Com: -0.103D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.94D-05 MaxDP=1.26D-03 DE=-3.94D-04 OVMax= 8.07D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335684825112 Delta-E= -0.000039541542 Rises=F Damp=F + DIIS: error= 2.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335684825112 IErMin= 3 ErrMin= 2.37D-04 + ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 4.01D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 + Coeff-Com: -0.531D-01 0.335D+00 0.718D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.530D-01 0.335D+00 0.718D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=4.29D-04 DE=-3.95D-05 OVMax= 2.50D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335689228512 Delta-E= -0.000004403400 Rises=F Damp=F + DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335689228512 IErMin= 3 ErrMin= 2.37D-04 + ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.56D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 + Coeff-Com: 0.758D-02-0.258D+00 0.596D+00 0.654D+00 + Coeff-En: 0.000D+00 0.000D+00 0.510D-01 0.949D+00 + Coeff: 0.756D-02-0.257D+00 0.594D+00 0.655D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.51D-05 MaxDP=3.39D-04 DE=-4.40D-06 OVMax= 2.45D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335693966445 Delta-E= -0.000004737933 Rises=F Damp=F + DIIS: error= 6.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693966445 IErMin= 5 ErrMin= 6.10D-05 + ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 1.56D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.170D+00 0.152D+00 0.272D+00 0.735D+00 + Coeff: 0.107D-01-0.170D+00 0.152D+00 0.272D+00 0.735D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.40D-06 MaxDP=1.35D-04 DE=-4.74D-06 OVMax= 8.35D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335695341661 Delta-E= -0.000001375216 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335695341661 IErMin= 1 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 8.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.40D-06 MaxDP=1.35D-04 DE=-1.38D-06 OVMax= 1.60D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335695359328 Delta-E= -0.000000017667 Rises=F Damp=F + DIIS: error= 1.24D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335695359328 IErMin= 2 ErrMin= 1.24D-05 + ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-08 BMatP= 8.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D+00 0.496D+00 + Coeff: 0.504D+00 0.496D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=3.87D-05 DE=-1.77D-08 OVMax= 5.47D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335695377810 Delta-E= -0.000000018482 Rises=F Damp=F + DIIS: error= 6.41D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695377810 IErMin= 3 ErrMin= 6.41D-06 + ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 8.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00 0.224D+00 0.675D+00 + Coeff: 0.101D+00 0.224D+00 0.675D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.38D-07 MaxDP=9.31D-06 DE=-1.85D-08 OVMax= 4.87D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335695381189 Delta-E= -0.000000003379 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335695381189 IErMin= 4 ErrMin= 4.14D-06 + ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 9.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D+00-0.846D-01 0.537D+00 0.748D+00 + Coeff: -0.200D+00-0.846D-01 0.537D+00 0.748D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.43D-07 MaxDP=9.55D-06 DE=-3.38D-09 OVMax= 5.39D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335695384360 Delta-E= -0.000000003171 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695384360 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 5.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.973D-01-0.571D-01 0.175D+00 0.302D+00 0.678D+00 + Coeff: -0.973D-01-0.571D-01 0.175D+00 0.302D+00 0.678D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=5.49D-06 DE=-3.17D-09 OVMax= 3.04D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335695385369 Delta-E= -0.000000001009 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695385369 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 5.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-03-0.588D-02-0.350D-01-0.295D-01 0.209D+00 0.861D+00 + Coeff: 0.284D-03-0.588D-02-0.350D-01-0.295D-01 0.209D+00 0.861D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=6.42D-06 DE=-1.01D-09 OVMax= 3.84D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335695386564 Delta-E= -0.000000001195 Rises=F Damp=F + DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335695386564 IErMin= 7 ErrMin= 3.38D-06 + ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 3.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-01 0.125D-01-0.403D-01-0.698D-01-0.120D+00 0.211D+00 + Coeff-Com: 0.985D+00 + Coeff: 0.223D-01 0.125D-01-0.403D-01-0.698D-01-0.120D+00 0.211D+00 + Coeff: 0.985D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.47D-07 MaxDP=7.40D-06 DE=-1.20D-09 OVMax= 4.53D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335695387963 Delta-E= -0.000000001400 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335695387963 IErMin= 8 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 3.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-01-0.177D-01 0.617D-01 0.104D+00 0.168D+00-0.499D+00 + Coeff-Com: -0.167D+01 0.288D+01 + Coeff: -0.322D-01-0.177D-01 0.617D-01 0.104D+00 0.168D+00-0.499D+00 + Coeff: -0.167D+01 0.288D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.93D-05 DE=-1.40D-09 OVMax= 1.20D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335695391646 Delta-E= -0.000000003683 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335695391646 IErMin= 9 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 3.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 53.45 CofMax= 10.00 Det=-1.47D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 38.76 CofMax= 10.00 Det=-2.62D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 37.69 CofMax= 10.00 Det=-2.69D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 37.03 CofMax= 10.00 Det=-2.73D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 26.67 CofMax= 10.00 Det=-3.80D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 22.99 CofMax= 10.00 Det=-4.26D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.22 CofMax= 10.00 Det=-7.18D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 15.52 CofMax= 10.00 Det=-8.39D-14 + Coeff-Com: -0.145D+02 0.155D+02 + Coeff: -0.145D+02 0.155D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=2.86D-04 DE=-3.68D-09 OVMax= 1.77D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335695444547 Delta-E= -0.000000052901 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695444547 IErMin= 3 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 3.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 17.24 CofMax= 10.00 Det=-8.22D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.184D+00 0.118D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=5.83D-05 DE=-5.29D-08 OVMax= 3.61D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335695454954 Delta-E= -0.000000010407 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 11 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695454954 IErMin= 3 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 3.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.677D+01 0.530D+01 0.246D+01 + Coeff: -0.677D+01 0.530D+01 0.246D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.24D-04 MaxDP=2.01D-03 DE=-1.04D-08 OVMax= 1.25D-02 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335695735364 Delta-E= -0.000000280410 Rises=F Damp=F + DIIS: error= 6.60D-06 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335695735364 IErMin= 3 ErrMin= 3.14D-06 + ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 3.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D+01 0.557D+01 0.259D+01-0.323D-01 + Coeff: -0.713D+01 0.557D+01 0.259D+01-0.323D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.78D-06 MaxDP=4.50D-05 DE=-2.80D-07 OVMax= 2.81D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335695739764 Delta-E= -0.000000004400 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695739764 IErMin= 3 ErrMin= 3.14D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.668D+01 0.518D+01 0.243D+01 0.130D+01-0.123D+01 + Coeff: -0.668D+01 0.518D+01 0.243D+01 0.130D+01-0.123D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.26D-07 MaxDP=1.18D-05 DE=-4.40D-09 OVMax= 7.35D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335695740992 Delta-E= -0.000000001228 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695740992 IErMin= 3 ErrMin= 3.14D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 40.82 CofMax= 10.00 Det=-8.18D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 45.91 CofMax= 10.00 Det=-1.28D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 20.45 CofMax= 10.00 Det=-5.07D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 19.50 CofMax= 10.00 Det=-1.87D-12 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 30.08 CofMax= 10.00 Det=-3.03D-12 + Coeff-Com: -0.291D+02 0.301D+02 + Coeff: -0.291D+02 0.301D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=3.47D-04 DE=-1.23D-09 OVMax= 2.16D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335695773704 Delta-E= -0.000000032712 Rises=F Damp=F + DIIS: error= 1.79D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695773704 IErMin= 3 ErrMin= 1.79D-06 + ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 18.26 CofMax= 10.00 Det=-1.62D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.295D+00 0.705D+00 + Coeff: 0.295D+00 0.705D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=9.92D-05 DE=-3.27D-08 OVMax= 6.18D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335695764962 Delta-E= 0.000000008743 Rises=F Damp=F + DIIS: error= 2.51D-06 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335695773704 IErMin= 2 ErrMin= 1.79D-06 + ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.649D-01 0.524D+00 0.411D+00 + Coeff: 0.649D-01 0.524D+00 0.411D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=3.86D-05 DE= 8.74D-09 OVMax= 2.41D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335695768643 Delta-E= -0.000000003682 Rises=F Damp=F + DIIS: error= 1.54D-06 at cycle 17 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.335695773704 IErMin= 4 ErrMin= 1.54D-06 + ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-01 0.218D+00 0.205D+00 0.600D+00 + Coeff: -0.233D-01 0.218D+00 0.205D+00 0.600D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.04D-07 MaxDP=1.48D-05 DE=-3.68D-09 OVMax= 9.14D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335695769943 Delta-E= -0.000000001300 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.335695773704 IErMin= 5 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01 0.581D-01 0.482D-01 0.160D+00 0.744D+00 + Coeff: -0.101D-01 0.581D-01 0.482D-01 0.160D+00 0.744D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=3.54D-06 DE=-1.30D-09 OVMax= 2.22D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335695770254 Delta-E= -0.000000000311 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.335695773704 IErMin= 6 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 7.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-01-0.173D+00-0.169D+00-0.493D+00 0.194D+00 0.163D+01 + Coeff: 0.117D-01-0.173D+00-0.169D+00-0.493D+00 0.194D+00 0.163D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.04D-07 MaxDP=9.78D-06 DE=-3.11D-10 OVMax= 6.12D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335695771110 Delta-E= -0.000000000856 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.335695773704 IErMin= 7 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 7.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.477D-01-0.328D-01-0.137D+00-0.135D+01 0.123D+00 + Coeff-Com: 0.243D+01 + Coeff: 0.541D-02-0.477D-01-0.328D-01-0.137D+00-0.135D+01 0.123D+00 + Coeff: 0.243D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.22D-05 DE=-8.56D-10 OVMax= 1.39D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335695773041 Delta-E= -0.000000001931 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -186.335695773704 IErMin= 8 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 7.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 10.13 CofMax= 10.00 Det=-7.43D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.203D+00 0.228D+00 0.605D+00-0.280D+01-0.740D+00-0.106D+01 + Coeff-Com: 0.457D+01 + Coeff: 0.203D+00 0.228D+00 0.605D+00-0.280D+01-0.740D+00-0.106D+01 + Coeff: 0.457D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.22D-06 MaxDP=1.01D-04 DE=-1.93D-09 OVMax= 6.30D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335695781558 Delta-E= -0.000000008518 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335695781558 IErMin= 8 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 6.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 31.65 CofMax= 10.00 Det=-2.69D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 24.14 CofMax= 10.00 Det=-3.52D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 24.24 CofMax= 10.00 Det=-3.52D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.39 CofMax= 10.00 Det=-6.11D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.281D-01-0.127D+01 0.180D+00 0.212D+01 + Coeff: -0.281D-01-0.127D+01 0.180D+00 0.212D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.86D-06 MaxDP=1.43D-04 DE=-8.52D-09 OVMax= 8.96D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335695793000 Delta-E= -0.000000011442 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 23 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695793000 IErMin= 5 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 6.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-01-0.286D+01-0.203D+01 0.391D+01 0.204D+01 + Coeff: -0.625D-01-0.286D+01-0.203D+01 0.391D+01 0.204D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.40D-05 MaxDP=7.09D-04 DE=-1.14D-08 OVMax= 4.45D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335695837990 Delta-E= -0.000000044990 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 24 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695837990 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-11 BMatP= 5.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D-01-0.238D+01-0.196D+01 0.335D+01 0.190D+01 0.135D+00 + Coeff: -0.475D-01-0.238D+01-0.196D+01 0.335D+01 0.190D+01 0.135D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=2.92D-05 DE=-4.50D-08 OVMax= 1.83D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335695839427 Delta-E= -0.000000001437 Rises=F Damp=F + DIIS: error= 9.92D-07 at cycle 25 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335695839427 IErMin= 7 ErrMin= 9.92D-07 + ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 5.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-01-0.288D+01-0.292D+00 0.266D+01 0.958D+00-0.583D+01 + Coeff-Com: 0.641D+01 + Coeff: -0.176D-01-0.288D+01-0.292D+00 0.266D+01 0.958D+00-0.583D+01 + Coeff: 0.641D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.97D-05 MaxDP=3.16D-04 DE=-1.44D-09 OVMax= 1.99D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335695852824 Delta-E= -0.000000013397 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 26 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335695852824 IErMin= 7 ErrMin= 9.92D-07 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 5.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 18.01 CofMax= 10.00 Det=-1.25D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.09 CofMax= 10.00 Det=-1.51D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.54 CofMax= 10.00 Det=-1.93D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.40 CofMax= 10.00 Det=-1.93D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.856D-01-0.929D+01 0.932D+01 0.882D+00 + Coeff: 0.856D-01-0.929D+01 0.932D+01 0.882D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.71D-04 DE=-1.34D-08 OVMax= 1.08D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335695858464 Delta-E= -0.000000005640 Rises=F Damp=F + DIIS: error= 5.10D-07 at cycle 27 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695858464 IErMin= 5 ErrMin= 5.10D-07 + ErrMax= 5.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 5.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D+00-0.608D+01 0.552D+01 0.684D+00 0.106D+01 + Coeff: -0.181D+00-0.608D+01 0.552D+01 0.684D+00 0.106D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.44D-05 MaxDP=5.52D-04 DE=-5.64D-09 OVMax= 3.49D-03 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335695858 A.U. after 33 cycles + NFock= 32 Conv=0.34D-04 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7381 S= 0.9100 + = 0.00000000000 + KE= 1.859188609563D+02 PE=-5.595568952212D+02 EE= 1.269788990644D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7381, after 0.7676 + Leave Link 502 at Thu Jul 27 13:01:58 2023, MaxMem= 1879048192 cpu: 23.5 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335695868696 Grad=7.215D-06 Max rot= 0.0002 deg. + QCNR: CnvC1=7.22D-11 CnvC2=7.22D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=2.40D-07 Max=7.26D-06 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-07 Max=3.18D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=7.89D-08 Max=1.71D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=7.96D-08 Max=1.47D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=5.78D-08 Max=5.76D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-08 Max=2.32D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-08 Max=8.33D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=3.48D-09 Max=4.55D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=9.79D-10 Max=1.74D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.03D-10 Max=4.00D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=6.24D-11 Max=1.03D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.35D-11 Max=2.41D-10 NDo= 1 + Linear equations converged to 7.215D-11 7.215D-10 after 11 iterations. + Angle between quadratic step and gradient= 86.44 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356958687D+02 DE= 0.00D+00 F= -1.55D-09 + ILin= 2 X=1.000D+00 Y=-1.863356958695D+02 DE=-7.77D-10 + Iteration 2 EE= -186.335695869473 Delta-E= -0.000000000777 Grad=2.172D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335695869 a.u. after 2 cycles + Convg = 0.2172D-06 13 Fock formations. + S**2 = 1.7381 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7381 S= 0.9100 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7381, after 0.7676 + Leave Link 508 at Thu Jul 27 13:01:59 2023, MaxMem= 1879048192 cpu: 13.0 elap: 1.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.90191473D-01-1.61261888D-01 4.72046585D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003185976 0.001949968 0.007454914 + 2 8 0.001232156 -0.002963153 0.009109853 + 3 1 -0.003023214 -0.001236351 -0.007847505 + 4 1 -0.001404844 0.002227288 -0.008709839 + 5 7 0.000004086 0.000030712 -0.000029676 + 6 1 0.000005841 -0.000008464 0.000022253 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009109853 RMS 0.004202290 + Leave Link 716 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016214795 RMS 0.004682813 + Search for a saddle point. + Step number 17 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 14 + 15 16 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38781 + R2 0.00843 0.39467 + R3 0.04153 -0.00416 0.34562 + R4 -0.01801 0.00025 0.02142 0.01905 + R5 -0.00474 0.00021 0.00338 -0.00491 0.39489 + A1 0.09081 0.00784 0.00342 0.00187 0.00052 + A2 0.06897 0.00336 0.00466 0.00681 0.00094 + A3 0.00119 -0.00008 0.00633 0.00705 -0.00334 + A4 -0.00038 -0.00005 -0.00062 -0.00903 0.00311 + D1 0.01183 -0.00174 -0.01100 0.00053 -0.00000 + D2 0.00032 -0.00005 0.00426 0.00067 -0.00026 + D3 -0.00068 0.00002 0.00636 0.00135 -0.00057 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02677 0.19348 + A3 0.00026 0.00448 0.02127 + A4 -0.00062 -0.00094 -0.01120 0.00849 + D1 -0.00555 -0.00985 0.00015 0.00011 0.03633 + D2 0.00012 -0.00070 0.00111 -0.00021 0.00032 + D3 0.00049 0.00067 0.00195 -0.00095 0.00042 + D2 D3 + D2 -0.00003 + D3 -0.00010 0.00011 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00054 0.00003 0.00047 0.01155 0.03334 + Eigenvalues --- 0.17229 0.22828 0.33729 0.39447 0.39522 + Eigenvalues --- 0.472601000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 A3 R4 + 1 0.69641 0.59929 -0.30923 -0.20356 -0.13630 + A2 R3 R1 R5 A1 + 1 0.01095 -0.00733 -0.00676 0.00030 0.00029 + RFO step: Lambda0=7.277832093D-07 Lambda=-2.45946650D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.519 + Iteration 1 RMS(Cart)= 0.02068993 RMS(Int)= 0.00128267 + Iteration 2 RMS(Cart)= 0.00189564 RMS(Int)= 0.00000582 + Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.39D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58279 0.00011 0.00000 0.00193 0.00193 2.58472 + R2 1.94570 -0.00001 0.00000 -0.00007 -0.00007 1.94563 + R3 1.84181 -0.00046 0.00000 -0.00277 -0.00277 1.83903 + R4 3.64452 0.00002 0.00000 0.01823 0.01823 3.66276 + R5 1.96246 0.00001 0.00000 0.00014 0.00014 1.96260 + A1 1.76893 -0.00002 0.00000 -0.00059 -0.00059 1.76833 + A2 1.82889 -0.00000 0.00000 -0.00179 -0.00179 1.82710 + A3 2.99968 0.00001 0.00000 0.01463 0.01463 3.01431 + A4 2.76044 -0.00003 0.00000 0.04297 0.04297 2.80340 + D1 -2.64546 -0.01621 0.00000 0.00000 0.00000 -2.64546 + D2 1.38772 0.00001 0.00000 -0.06295 -0.06295 1.32478 + D3 -0.31886 0.00001 0.00000 0.07271 0.07271 -0.24615 + Item Value Threshold Converged? + Maximum Force 0.000458 0.000450 NO + RMS Force 0.000143 0.000300 YES + Maximum Displacement 0.043917 0.001800 NO + RMS Displacement 0.022486 0.001200 NO + Predicted change in Energy=-6.808771D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.839275 -1.548451 0.014940 + 2 8 0 -0.696126 -2.212737 -0.335407 + 3 1 0 -2.430317 -2.323919 0.345632 + 4 1 0 0.015715 -1.560679 -0.212232 + 5 7 0 1.408887 -0.304206 0.274748 + 6 1 0 2.007326 0.321145 0.848698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367776 0.000000 + 3 H 1.029581 1.866439 0.000000 + 4 H 1.868889 0.973175 2.622369 0.000000 + 5 N 3.488009 2.906176 4.338635 1.938247 0.000000 + 6 H 4.357395 3.889900 5.190580 2.938256 1.038563 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.07D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.373920 -0.572636 -0.077892 + 2 8 0 0.736966 0.634666 0.008836 + 3 1 0 2.217099 -0.397236 0.486307 + 4 1 0 -0.208319 0.421972 -0.082076 + 5 7 0 -2.079119 -0.082255 -0.030455 + 6 1 0 -2.968115 -0.517827 0.283512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.6137679 4.5978926 4.1678945 + Leave Link 202 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2486321676 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:00 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.001270 0.000064 0.000627 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7382 S= 0.9101 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289609427004 + Leave Link 401 at Thu Jul 27 13:02:01 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335341098090 + DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335341098090 IErMin= 1 ErrMin= 1.65D-03 + ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 6.38D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.709 Goal= None Shift= 0.000 + Gap= 0.747 Goal= None Shift= 0.000 + GapD= 0.709 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.39D-04 MaxDP=3.29D-03 OVMax= 1.04D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335653926147 Delta-E= -0.000312828057 Rises=F Damp=F + DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335653926147 IErMin= 2 ErrMin= 6.03D-04 + ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 6.38D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 + Coeff-Com: -0.914D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.908D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.41D-05 MaxDP=8.22D-04 DE=-3.13D-04 OVMax= 4.70D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335683460219 Delta-E= -0.000029534072 Rises=F Damp=F + DIIS: error= 2.58D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683460219 IErMin= 3 ErrMin= 2.58D-04 + ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 3.44D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 + Coeff-Com: -0.611D-01 0.464D+00 0.598D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.610D-01 0.462D+00 0.599D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=3.99D-04 DE=-2.95D-05 OVMax= 1.48D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335688396808 Delta-E= -0.000004936588 Rises=F Damp=F + DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335688396808 IErMin= 4 ErrMin= 2.12D-04 + ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.03D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 + Coeff-Com: 0.110D-02-0.194D+00 0.449D+00 0.744D+00 + Coeff-En: 0.000D+00 0.000D+00 0.458D-01 0.954D+00 + Coeff: 0.110D-02-0.194D+00 0.449D+00 0.744D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=2.49D-04 DE=-4.94D-06 OVMax= 1.54D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335692152294 Delta-E= -0.000003755486 Rises=F Damp=F + DIIS: error= 5.62D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335692152294 IErMin= 5 ErrMin= 5.62D-05 + ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.190D+00 0.132D+00 0.375D+00 0.673D+00 + Coeff: 0.107D-01-0.190D+00 0.132D+00 0.375D+00 0.673D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.49D-06 MaxDP=1.37D-04 DE=-3.76D-06 OVMax= 5.82D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335693756539 Delta-E= -0.000001604245 Rises=F Damp=F + DIIS: error= 1.64D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335693756539 IErMin= 1 ErrMin= 1.64D-05 + ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.49D-06 MaxDP=1.37D-04 DE=-1.60D-06 OVMax= 2.29D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335693777447 Delta-E= -0.000000020908 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335693777447 IErMin= 1 ErrMin= 1.64D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D+00 0.475D+00 + Coeff: 0.525D+00 0.475D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=3.75D-05 DE=-2.09D-08 OVMax= 1.03D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335693807936 Delta-E= -0.000000030488 Rises=F Damp=F + DIIS: error= 6.82D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693807936 IErMin= 3 ErrMin= 6.82D-06 + ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.623D-01 0.178D+00 0.759D+00 + Coeff: 0.623D-01 0.178D+00 0.759D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.92D-07 MaxDP=1.22D-05 DE=-3.05D-08 OVMax= 5.35D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335693813701 Delta-E= -0.000000005766 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335693813701 IErMin= 4 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00-0.703D-01 0.613D+00 0.648D+00 + Coeff: -0.190D+00-0.703D-01 0.613D+00 0.648D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.05D-07 MaxDP=1.22D-05 DE=-5.77D-09 OVMax= 6.48D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335693819476 Delta-E= -0.000000005774 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335693819476 IErMin= 5 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 9.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-01-0.631D-01 0.127D+00 0.223D+00 0.807D+00 + Coeff: -0.939D-01-0.631D-01 0.127D+00 0.223D+00 0.807D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.44D-07 MaxDP=1.04D-05 DE=-5.77D-09 OVMax= 6.16D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335693822703 Delta-E= -0.000000003227 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335693822703 IErMin= 5 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-10 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01-0.111D-01-0.779D-02 0.848D-02 0.178D+00 0.842D+00 + Coeff: -0.104D-01-0.111D-01-0.779D-02 0.848D-02 0.178D+00 0.842D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.53D-07 MaxDP=9.01D-06 DE=-3.23D-09 OVMax= 5.59D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335693825494 Delta-E= -0.000000002791 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335693825494 IErMin= 5 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 9.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.328D-01 0.213D-01-0.443D-01-0.813D-01-0.254D+00 0.248D+00 + Coeff-Com: 0.108D+01 + Coeff: 0.328D-01 0.213D-01-0.443D-01-0.813D-01-0.254D+00 0.248D+00 + Coeff: 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.48D-07 MaxDP=1.39D-05 DE=-2.79D-09 OVMax= 8.60D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335693829774 Delta-E= -0.000000004280 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335693829774 IErMin= 8 ErrMin= 5.49D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 9.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.459D-02-0.255D-02 0.840D-02 0.168D-01 0.341D-01-0.312D+00 + Coeff-Com: -0.490D+00 0.175D+01 + Coeff: -0.459D-02-0.255D-02 0.840D-02 0.168D-01 0.341D-01-0.312D+00 + Coeff: -0.490D+00 0.175D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=2.19D-05 DE=-4.28D-09 OVMax= 1.36D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335693836537 Delta-E= -0.000000006763 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335693836537 IErMin= 9 ErrMin= 5.47D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-10 BMatP= 9.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.668D-01-0.433D-01 0.920D-01 0.180D+00 0.541D+00-0.574D+00 + Coeff-Com: -0.270D+01-0.201D+01 0.558D+01 + Coeff: -0.668D-01-0.433D-01 0.920D-01 0.180D+00 0.541D+00-0.574D+00 + Coeff: -0.270D+01-0.201D+01 0.558D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.40D-06 MaxDP=1.37D-04 DE=-6.76D-09 OVMax= 8.52D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335693878482 Delta-E= -0.000000041945 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335693878482 IErMin=10 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 8.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 16.25 CofMax= 10.00 Det=-2.67D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 10.73 CofMax= 10.00 Det=-3.67D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.71 CofMax= 10.00 Det=-3.67D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.39 CofMax= 10.00 Det=-3.71D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.06 CofMax= 10.00 Det=-3.73D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.142D+01 0.146D+01-0.918D+01 0.722D+00 0.658D+01 + Coeff: 0.142D+01 0.146D+01-0.918D+01 0.722D+00 0.658D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.27D-05 MaxDP=8.58D-04 DE=-4.19D-08 OVMax= 5.34D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335694126761 Delta-E= -0.000000248279 Rises=F Damp=F + DIIS: error= 4.86D-06 at cycle 11 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694126761 IErMin= 6 ErrMin= 4.86D-06 + ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 8.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+01 0.494D+00-0.609D+01-0.652D+00 0.563D+01 0.531D+00 + Coeff: 0.108D+01 0.494D+00-0.609D+01-0.652D+00 0.563D+01 0.531D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=3.78D-04 DE=-2.48D-07 OVMax= 2.36D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335694228625 Delta-E= -0.000000101865 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694228625 IErMin= 7 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 8.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+01 0.437D+00-0.558D+01-0.771D+00 0.529D+01 0.436D+00 + Coeff-Com: 0.113D+00 + Coeff: 0.108D+01 0.437D+00-0.558D+01-0.771D+00 0.529D+01 0.436D+00 + Coeff: 0.113D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.00D-07 MaxDP=4.91D-06 DE=-1.02D-07 OVMax= 3.04D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335694229916 Delta-E= -0.000000001290 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 13 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694229916 IErMin= 8 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 8.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 56.39 CofMax= 10.00 Det=-2.01D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 56.42 CofMax= 10.00 Det=-2.06D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 54.49 CofMax= 10.00 Det=-2.16D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 51.94 CofMax= 10.00 Det=-2.26D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 52.40 CofMax= 10.00 Det=-2.34D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 42.06 CofMax= 10.00 Det=-3.34D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.542D+01 0.642D+01 + Coeff: -0.542D+01 0.642D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=3.53D-05 DE=-1.29D-09 OVMax= 2.16D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335694239034 Delta-E= -0.000000009119 Rises=F Damp=F + DIIS: error= 4.63D-06 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335694239034 IErMin= 3 ErrMin= 4.63D-06 + ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 8.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.610D+01 0.657D+01 0.539D+00 + Coeff: -0.610D+01 0.657D+01 0.539D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=2.20D-05 DE=-9.12D-09 OVMax= 1.37D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335694244817 Delta-E= -0.000000005782 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 15 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694244817 IErMin= 4 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 8.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+01 0.236D+01 0.188D+00 0.732D+00 + Coeff: -0.228D+01 0.236D+01 0.188D+00 0.732D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.58D-07 MaxDP=1.07D-05 DE=-5.78D-09 OVMax= 6.67D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335694247600 Delta-E= -0.000000002784 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694247600 IErMin= 5 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-10 BMatP= 6.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D+01-0.555D+01-0.511D+00-0.693D+00 0.255D+01 + Coeff: 0.520D+01-0.555D+01-0.511D+00-0.693D+00 0.255D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.86D-06 MaxDP=3.02D-05 DE=-2.78D-09 OVMax= 1.89D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335694255458 Delta-E= -0.000000007858 Rises=F Damp=F + DIIS: error= 4.58D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694255458 IErMin= 6 ErrMin= 4.58D-06 + ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 6.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.952D+00 0.106D+01 0.658D-01-0.412D+00-0.157D+01 0.281D+01 + Coeff: -0.952D+00 0.106D+01 0.658D-01-0.412D+00-0.157D+01 0.281D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.87D-06 MaxDP=6.28D-05 DE=-7.86D-09 OVMax= 3.92D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335694271682 Delta-E= -0.000000016224 Rises=F Damp=F + DIIS: error= 4.54D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694271682 IErMin= 7 ErrMin= 4.54D-06 + ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-10 BMatP= 6.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 32.93 CofMax= 10.00 Det=-1.88D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.313D-01 0.463D-01-0.123D+00-0.224D+01 0.122D+01 0.206D+01 + Coeff: 0.313D-01 0.463D-01-0.123D+00-0.224D+01 0.122D+01 0.206D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.71D-06 MaxDP=1.41D-04 DE=-1.62D-08 OVMax= 8.83D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335694307699 Delta-E= -0.000000036016 Rises=F Damp=F + DIIS: error= 4.46D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694307699 IErMin= 7 ErrMin= 4.46D-06 + ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-10 BMatP= 6.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 17.47 CofMax= 10.00 Det=-2.39D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.59 CofMax= 10.00 Det=-3.09D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.84 CofMax= 10.00 Det=-3.49D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.139D+01-0.693D+01 0.289D+01 0.364D+01 + Coeff: 0.139D+01-0.693D+01 0.289D+01 0.364D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.23D-05 MaxDP=6.84D-04 DE=-3.60D-08 OVMax= 4.29D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335694472776 Delta-E= -0.000000165077 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694472776 IErMin= 5 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 6.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 15.06 CofMax= 10.00 Det=-3.68D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.636D+01 0.287D+01 0.384D+01 0.645D+00 + Coeff: -0.636D+01 0.287D+01 0.384D+01 0.645D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.04D-05 MaxDP=6.50D-04 DE=-1.65D-07 OVMax= 4.09D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335694615084 Delta-E= -0.000000142308 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 21 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694615084 IErMin= 5 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 6.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D+01 0.333D+01 0.472D+01 0.980D+00-0.256D+00 + Coeff: -0.778D+01 0.333D+01 0.472D+01 0.980D+00-0.256D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.91D-06 MaxDP=1.11D-04 DE=-1.42D-07 OVMax= 7.00D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335694637871 Delta-E= -0.000000022787 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694637871 IErMin= 6 ErrMin= 3.55D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 6.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D+01 0.135D+01 0.159D+01-0.485D+00 0.588D+01-0.395D+01 + Coeff: -0.338D+01 0.135D+01 0.159D+01-0.485D+00 0.588D+01-0.395D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.29D-05 MaxDP=8.47D-04 DE=-2.28D-08 OVMax= 5.36D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335694798403 Delta-E= -0.000000160532 Rises=F Damp=F + DIIS: error= 5.00D-06 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694798403 IErMin= 6 ErrMin= 3.55D-06 + ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 6.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 19.49 CofMax= 10.00 Det=-8.16D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 21.00 CofMax= 10.00 Det=-9.54D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 18.50 CofMax= 10.00 Det=-1.14D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 13.66 CofMax= 10.00 Det=-1.90D-12 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.666D+01-0.731D+01 0.165D+01 + Coeff: 0.666D+01-0.731D+01 0.165D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.85D-04 DE=-1.61D-07 OVMax= 1.16D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335694766109 Delta-E= 0.000000032293 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 24 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.335694798403 IErMin= 4 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 7.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.502D+01-0.616D+01 0.171D+01 0.442D+00 + Coeff: 0.502D+01-0.616D+01 0.171D+01 0.442D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.28D-05 MaxDP=5.24D-04 DE= 3.23D-08 OVMax= 3.33D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335694856536 Delta-E= -0.000000090427 Rises=F Damp=F + DIIS: error= 2.84D-06 at cycle 25 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694856536 IErMin= 5 ErrMin= 2.84D-06 + ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 6.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.481D+01 0.279D+01 0.628D+00 0.207D+00 0.218D+01 + Coeff: -0.481D+01 0.279D+01 0.628D+00 0.207D+00 0.218D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=2.57D-03 DE=-9.04D-08 OVMax= 1.65D-02 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335695154080 Delta-E= -0.000000297544 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 26 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695154080 IErMin= 5 ErrMin= 2.84D-06 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 3.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.15 CofMax= 10.00 Det=-3.99D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.191D+01 0.112D+01 0.462D+00 0.123D+01 0.968D-01 + Coeff: -0.191D+01 0.112D+01 0.462D+00 0.123D+01 0.968D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.39D-05 MaxDP=6.89D-04 DE=-2.98D-07 OVMax= 4.45D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335695099837 Delta-E= 0.000000054243 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 27 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.335695154080 IErMin= 4 ErrMin= 2.84D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-01-0.124D-01-0.402D+00-0.910D+00-0.240D+01 0.475D+01 + Coeff: -0.290D-01-0.124D-01-0.402D+00-0.910D+00-0.240D+01 0.475D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.09D-05 MaxDP=1.11D-03 DE= 5.42D-08 OVMax= 7.18D-03 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335695100 A.U. after 33 cycles + NFock= 32 Conv=0.71D-04 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7405 S= 0.9108 + = 0.00000000000 + KE= 1.859199393985D+02 PE=-5.594153040527D+02 EE= 1.269110373867D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7405, after 0.7678 + Leave Link 502 at Thu Jul 27 13:02:04 2023, MaxMem= 1879048192 cpu: 21.8 elap: 3.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335695182545 Grad=6.706D-05 Max rot= 0.0019 deg. + QCNR: CnvC1=6.71D-10 CnvC2=6.71D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=1.69D-06 Max=4.26D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-06 Max=3.10D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=5.91D-07 Max=1.14D-05 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=6.27D-07 Max=1.20D-05 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=4.60D-07 Max=6.00D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-07 Max=1.80D-06 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=8.56D-08 Max=6.99D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-08 Max=5.08D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=9.00D-09 Max=1.48D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.95D-09 Max=5.07D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=5.58D-10 Max=8.27D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.34D-10 Max=1.97D-09 NDo= 1 + Linear equations converged to 6.706D-10 6.706D-09 after 11 iterations. + Angle between quadratic step and gradient= 87.26 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356951825D+02 DE= 0.00D+00 F= -8.52D-08 + ILin= 2 X=1.000D+00 Y=-1.863356952257D+02 DE=-4.31D-08 + Iteration 2 EE= -186.335695225654 Delta-E= -0.000000043108 Grad=1.390D-05 Max rot= 0.0005 deg. + QCNR: CnvC1=1.39D-10 CnvC2=1.39D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=1.37D-07 Max=3.13D-06 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-08 Max=3.24D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-08 Max=9.35D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-08 Max=3.75D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.87D-08 Max=4.08D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=9.18D-09 Max=1.07D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-09 Max=3.35D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-09 Max=2.57D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=5.28D-10 Max=9.62D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-10 Max=2.48D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-11 Max=4.99D-10 NDo= 1 + Linear equations converged to 1.390D-10 1.390D-09 after 10 iterations. + Angle between quadratic step and gradient= 88.18 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356952257D+02 DE= 0.00D+00 F= -1.75D-10 + ILin= 2 X=1.000D+00 Y=-1.863356952257D+02 DE=-8.78D-11 + Iteration 3 EE= -186.335695225742 Delta-E= -0.000000000088 Grad=4.145D-07 Max rot= 0.0000 deg. + QCNR: CnvC1=4.14D-12 CnvC2=4.14D-11 + LinEq1: Iter= 0 NonCon= 1 RMS=5.17D-09 Max=7.21D-08 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=1.85D-09 Max=3.33D-08 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-09 Max=3.71D-08 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-09 Max=1.99D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=6.07D-10 Max=9.14D-09 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.65D-10 Max=5.06D-09 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.77D-10 Max=3.04D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-10 Max=1.92D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-11 Max=7.15D-10 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.18D-11 Max=2.93D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=5.95D-12 Max=7.33D-11 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.12D-12 Max=8.23D-12 NDo= 1 + Linear equations converged to 4.145D-12 4.145D-11 after 11 iterations. + Angle between quadratic step and gradient= 90.00 degrees. + ILin= 1 X=0.000D+00 Y=-1.863356952257D+02 DE= 0.00D+00 F= -9.57D-14 + ILin= 2 X=1.000D+00 Y=-1.863356952257D+02 DE= 0.00D+00 F= 1.21D-16 OKLS=F + ILin= 3 X=2.000D+00 Y=-1.863356952257D+02 DE= 0.00D+00 F= 9.60D-14 + ILin= 4 X=4.000D+00 Y=-1.863356952257D+02 DE= 2.56D-13 F= 2.88D-13 + No minimum found in polynomial. + ILin= 5 X=8.000D+00 Y=-1.863356952257D+02 DE= 2.13D-12 F= 6.71D-13 + No minimum found in polynomial. + ILin= 6 X=1.600D+01 Y=-1.863356952257D+02 DE= 1.05D-11 F= 1.44D-12 + No minimum found in polynomial. + ILin= 7 X=3.200D+01 Y=-1.863356952257D+02 DE= 4.52D-11 F= 2.97D-12 + No minimum found in polynomial. + ILin= 8 X=6.400D+01 Y=-1.863356952256D+02 DE= 1.88D-10 F= 6.04D-12 + No minimum found in polynomial. + ILin= 9 X=1.280D+02 Y=-1.863356952250D+02 DE= 7.69D-10 F= 1.22D-11 + QCLLim is confused: Bigger=T Turned=T + NLin= 9 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 + X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 + DE= 0.000D+00 0.000D+00 0.000D+00 2.558D-13 2.132D-12 1.052D-11 4.519D-11 1.884D-10 7.692D-10 + Reject polynomial IMin12= 1 2 Big=T Turn=T Min= 1.382D+01 FVal=-1.863356952258D+02 Lims= 0.00D+00 1.00D+00 + ILin=10 X=2.560D+02 Y=-1.863356952226D+02 DE= 3.11D-09 F= 2.44D-11 + QCLLim is confused: Bigger=T Turned=T + NLin= 10 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 + X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 + DE= 0.000D+00 0.000D+00 0.000D+00 2.558D-13 2.132D-12 1.052D-11 4.519D-11 1.884D-10 7.692D-10 3.108D-09 + Reject polynomial IMin12= 1 2 Big=T Turn=T Min= 1.478D+01 FVal=-1.863356952258D+02 Lims= 0.00D+00 1.00D+00 + ILin=11 X=5.120D+02 Y=-1.863356952132D+02 DE= 1.25D-08 F= 4.90D-11 + QCLLim is confused: Bigger=T Turned=T + NLin= 11 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 + X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 5.120D+02 + DE= 0.000D+00 0.000D+00 0.000D+00 2.558D-13 2.132D-12 1.052D-11 4.519D-11 1.884D-10 7.692D-10 3.108D-09 1.250D-08 + Reject polynomial IMin12= 1 2 Big=T Turn=T Min= 2.044D+01 FVal=-1.863356952258D+02 Lims= 0.00D+00 1.00D+00 + ILin=12 X=1.024D+03 Y=-1.863356951756D+02 DE= 5.01D-08 F= 9.80D-11 + QCLLim is confused: Bigger=T Turned=T + NLin= 12 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 + X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 5.120D+02 1.024D+03 + DE= 0.000D+00 0.000D+00 0.000D+00 2.558D-13 2.132D-12 1.052D-11 4.519D-11 1.884D-10 7.692D-10 3.108D-09 1.250D-08 5.011D-08 + Reject polynomial IMin12= 1 2 Big=T Turn=T Min= 1.664D+00 FVal=-1.863356952257D+02 Lims= 0.00D+00 1.00D+00 + ILin=13 X=2.048D+03 Y=-1.863356950251D+02 DE= 2.01D-07 F= 1.96D-10 + No minimum found in polynomial. + ILin=14 X=4.096D+03 Y=-1.863356944226D+02 DE= 8.03D-07 F= 3.92D-10 + No minimum found in polynomial. + ILin=15 X=8.192D+03 Y=-1.863356920134D+02 DE= 3.21D-06 F= 7.84D-10 + No minimum found in polynomial. + ILin=16 X=1.638D+04 Y=-1.863356823829D+02 DE= 1.28D-05 F= 1.57D-09 + No minimum found in polynomial. + The polynomial fit failed. Using point 2. + An expanding polynomial of degree 16 produced 1.0000 + Search did not lower the energy significantly. + No lower point found -- using Newton-Raphson step. + Iteration 4 EE= -186.335695225742 Delta-E= 0.000000000000 Grad=1.284D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335695226 a.u. after 4 cycles + Convg = 0.1284D-07 51 Fock formations. + S**2 = 1.7405 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7405 S= 0.9108 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7405, after 0.7678 + Leave Link 508 at Thu Jul 27 13:02:09 2023, MaxMem= 1879048192 cpu: 42.4 elap: 5.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:09 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.00956439D+00-1.46146884D-01 4.52617541D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003438261 0.001606231 0.007436217 + 2 8 0.000282568 -0.003624205 0.009004120 + 3 1 -0.003039852 -0.001055473 -0.007868377 + 4 1 -0.000695478 0.003079208 -0.008575731 + 5 7 0.000047362 -0.000008968 0.000017780 + 6 1 -0.000032860 0.000003205 -0.000014008 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009004120 RMS 0.004214830 + Leave Link 716 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016217700 RMS 0.004683965 + Search for a saddle point. + Step number 18 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38788 + R2 0.00843 0.39467 + R3 0.04119 -0.00414 0.34660 + R4 -0.01758 0.00021 0.02018 0.01899 + R5 -0.00474 0.00022 0.00336 -0.00484 0.39488 + A1 0.09079 0.00784 0.00348 0.00182 0.00052 + A2 0.06896 0.00336 0.00472 0.00669 0.00094 + A3 0.00139 -0.00010 0.00575 0.00699 -0.00329 + A4 0.00028 -0.00010 -0.00315 -0.00892 0.00317 + D1 0.01180 -0.00174 -0.01090 0.00036 -0.00000 + D2 -0.00056 -0.00001 0.00490 0.00093 -0.00038 + D3 0.00119 -0.00015 -0.00069 0.00150 -0.00033 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02677 0.19347 + A3 0.00024 0.00437 0.02117 + A4 -0.00070 -0.00106 -0.01114 0.00829 + D1 -0.00555 -0.00985 0.00007 -0.00024 0.03634 + D2 0.00015 -0.00058 0.00103 -0.00027 0.00043 + D3 0.00020 0.00050 0.00203 -0.00112 -0.00057 + D2 D3 + D2 -0.00006 + D3 0.00019 0.00037 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00035 -0.00003 0.00070 0.01157 0.03320 + Eigenvalues --- 0.17225 0.22833 0.33798 0.39448 0.39522 + Eigenvalues --- 0.472591000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.88808 -0.37941 -0.19364 -0.16102 0.06084 + A2 R1 R3 A1 R5 + 1 0.01293 -0.00747 -0.00260 0.00094 0.00026 + Eigenvalue 2 is -2.88D-05 should be greater than 0.000000 Eigenvector: + D3 A4 D2 A3 R4 + 1 0.88276 -0.30279 -0.25993 -0.18173 -0.16696 + R3 R1 A2 A1 R5 + 1 0.01696 -0.01407 0.00931 0.00343 -0.00098 + RFO step: Lambda0=3.030280757D-07 Lambda=-2.93540659D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.018 + Iteration 1 RMS(Cart)= 0.02792592 RMS(Int)= 0.00434266 + Iteration 2 RMS(Cart)= 0.00088116 RMS(Int)= 0.00000285 + Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58472 -0.00018 0.00000 -0.00175 -0.00175 2.58297 + R2 1.94563 0.00001 0.00000 0.00008 0.00008 1.94570 + R3 1.83903 0.00048 0.00000 0.00211 0.00211 1.84115 + R4 3.66276 0.00001 0.00000 -0.02072 -0.02072 3.64203 + R5 1.96260 -0.00002 0.00000 -0.00012 -0.00012 1.96248 + A1 1.76833 0.00002 0.00000 0.00043 0.00043 1.76876 + A2 1.82710 0.00003 0.00000 0.00116 0.00116 1.82826 + A3 3.01431 -0.00001 0.00000 -0.02252 -0.02252 2.99178 + A4 2.80340 -0.00001 0.00000 -0.03779 -0.03779 2.76561 + D1 -2.64546 -0.01622 0.00000 0.00000 -0.00000 -2.64546 + D2 1.32478 -0.00002 0.00000 -0.03162 -0.03162 1.29315 + D3 -0.24615 -0.00002 0.00000 0.10765 0.10765 -0.13850 + Item Value Threshold Converged? + Maximum Force 0.000476 0.000450 NO + RMS Force 0.000154 0.000300 YES + Maximum Displacement 0.042893 0.001800 NO + RMS Displacement 0.028134 0.001200 NO + Predicted change in Energy=-7.307603D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.831075 -1.544293 0.007207 + 2 8 0 -0.689506 -2.216817 -0.328662 + 3 1 0 -2.420290 -2.310292 0.362441 + 4 1 0 0.023764 -1.560903 -0.227319 + 5 7 0 1.398691 -0.300171 0.256979 + 6 1 0 1.984628 0.303629 0.865733 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.366849 0.000000 + 3 H 1.029622 1.866005 0.000000 + 4 H 1.869681 0.974294 2.623509 0.000000 + 5 N 3.470103 2.894318 4.316981 1.927281 0.000000 + 6 H 4.325676 3.863965 5.146765 2.918258 1.038498 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.44D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.366051 -0.572382 -0.081122 + 2 8 0 0.733979 0.635906 0.012693 + 3 1 0 2.202314 -0.408871 0.496848 + 4 1 0 -0.212272 0.429833 -0.094041 + 5 7 0 -2.069125 -0.083262 -0.037106 + 6 1 0 -2.940350 -0.518693 0.323238 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.3019672 4.6458380 4.2074207 + Leave Link 202 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3689332882 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000984 -0.000053 0.000007 Ang= -0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7403 S= 0.9108 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.290124424201 + Leave Link 401 at Thu Jul 27 13:02:10 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335242456864 + DIIS: error= 2.30D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335242456864 IErMin= 1 ErrMin= 2.30D-03 + ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-04 BMatP= 8.31D-04 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.744 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.72D-04 MaxDP=4.70D-03 OVMax= 1.40D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335645803367 Delta-E= -0.000403346503 Rises=F Damp=F + DIIS: error= 7.65D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335645803367 IErMin= 2 ErrMin= 7.65D-04 + ErrMax= 7.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 8.31D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03 + Coeff-Com: -0.977D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.969D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.10D-05 MaxDP=1.13D-03 DE=-4.03D-04 OVMax= 5.89D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335684643723 Delta-E= -0.000038840356 Rises=F Damp=F + DIIS: error= 1.94D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335684643723 IErMin= 3 ErrMin= 1.94D-04 + ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.91D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 + Coeff-Com: -0.357D-01 0.192D+00 0.843D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.356D-01 0.192D+00 0.844D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.49D-05 MaxDP=4.02D-04 DE=-3.88D-05 OVMax= 2.49D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335688712921 Delta-E= -0.000004069198 Rises=F Damp=F + DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335688712921 IErMin= 3 ErrMin= 1.94D-04 + ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.03D-05 + IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01 + Coeff-Com: 0.559D-02-0.230D+00 0.663D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.215D-02-0.882D-01 0.255D+00 0.832D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.23D-05 MaxDP=4.99D-04 DE=-4.07D-06 OVMax= 1.56D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335688542274 Delta-E= 0.000000170647 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.335688712921 IErMin= 3 ErrMin= 1.94D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 1.03D-05 + IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 + Coeff-Com: 0.992D-02-0.161D+00-0.637D-01 0.693D+00 0.522D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.510D+00 0.490D+00 + Coeff: 0.350D-02-0.568D-01-0.225D-01 0.575D+00 0.501D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.88D-05 MaxDP=3.00D-04 DE= 1.71D-07 OVMax= 1.08D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.335692945684 Delta-E= -0.000004403410 Rises=F Damp=F + DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335692945684 IErMin= 6 ErrMin= 5.69D-05 + ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 1.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.369D-02-0.478D-01-0.134D+00 0.162D+00 0.283D+00 0.734D+00 + Coeff: 0.369D-02-0.478D-01-0.134D+00 0.162D+00 0.283D+00 0.734D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.70D-06 MaxDP=9.73D-05 DE=-4.40D-06 OVMax= 5.40D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.335694193873 Delta-E= -0.000001248189 Rises=F Damp=F + DIIS: error= 5.95D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335694193873 IErMin= 1 ErrMin= 5.95D-06 + ErrMax= 5.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.70D-06 MaxDP=9.73D-05 DE=-1.25D-06 OVMax= 7.84D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335694195539 Delta-E= -0.000000001666 Rises=F Damp=F + DIIS: error= 7.24D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335694195539 IErMin= 1 ErrMin= 5.95D-06 + ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D+00 0.458D+00 + Coeff: 0.542D+00 0.458D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.66D-07 MaxDP=1.61D-05 DE=-1.67D-09 OVMax= 5.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335694200610 Delta-E= -0.000000005071 Rises=F Damp=F + DIIS: error= 2.27D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335694200610 IErMin= 3 ErrMin= 2.27D-06 + ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00 0.193D+00 0.688D+00 + Coeff: 0.120D+00 0.193D+00 0.688D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=3.56D-06 DE=-5.07D-09 OVMax= 1.32D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335694201006 Delta-E= -0.000000000396 Rises=F Damp=F + DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694201006 IErMin= 4 ErrMin= 1.76D-06 + ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 1.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00-0.780D-01 0.537D+00 0.734D+00 + Coeff: -0.193D+00-0.780D-01 0.537D+00 0.734D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=3.55D-06 DE=-3.96D-10 OVMax= 2.04D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335694201342 Delta-E= -0.000000000336 Rises=F Damp=F + DIIS: error= 5.91D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694201342 IErMin= 5 ErrMin= 5.91D-07 + ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 8.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.479D-01-0.294D-01 0.414D-01 0.194D+00 0.841D+00 + Coeff: -0.479D-01-0.294D-01 0.414D-01 0.194D+00 0.841D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.11D-08 MaxDP=9.23D-07 DE=-3.36D-10 OVMax= 6.19D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335694201393 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694201393 IErMin= 6 ErrMin= 5.80D-07 + ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 4.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-01 0.562D-02-0.803D-01-0.591D-01 0.174D+00 0.942D+00 + Coeff: 0.176D-01 0.562D-02-0.803D-01-0.591D-01 0.174D+00 0.942D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=7.90D-08 MaxDP=1.11D-06 DE=-5.14D-11 OVMax= 7.18D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335694201435 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 5.80D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694201435 IErMin= 6 ErrMin= 5.80D-07 + ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-01 0.750D-02-0.440D-01-0.605D-01-0.816D-01 0.353D+00 + Coeff-Com: 0.810D+00 + Coeff: 0.155D-01 0.750D-02-0.440D-01-0.605D-01-0.816D-01 0.353D+00 + Coeff: 0.810D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.80D-08 MaxDP=9.96D-07 DE=-4.21D-11 OVMax= 6.72D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335694201471 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 5.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694201471 IErMin= 8 ErrMin= 5.80D-07 + ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.665D-02-0.262D-02 0.201D-01 0.231D-01-0.878D-02-0.184D+00 + Coeff-Com: -0.536D-01 0.121D+01 + Coeff: -0.665D-02-0.262D-02 0.201D-01 0.231D-01-0.878D-02-0.184D+00 + Coeff: -0.536D-01 0.121D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=8.59D-08 MaxDP=1.29D-06 DE=-3.58D-11 OVMax= 8.69D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335694201517 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 5.79D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694201517 IErMin= 9 ErrMin= 5.79D-07 + ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-02-0.466D-02 0.186D-01 0.296D-01 0.645D-01-0.901D-01 + Coeff-Com: -0.399D+00-0.669D+00 0.206D+01 + Coeff: -0.841D-02-0.466D-02 0.186D-01 0.296D-01 0.645D-01-0.901D-01 + Coeff: -0.399D+00-0.669D+00 0.206D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=2.60D-06 DE=-4.60D-11 OVMax= 1.74D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335694201609 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 5.77D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335694201609 IErMin=10 ErrMin= 5.77D-07 + ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D-02-0.215D-03-0.292D-01-0.206D-01 0.110D+00 0.377D+00 + Coeff-Com: -0.247D+00-0.340D+01-0.395D+00 0.460D+01 + Coeff: 0.442D-02-0.215D-03-0.292D-01-0.206D-01 0.110D+00 0.377D+00 + Coeff: -0.247D+00-0.340D+01-0.395D+00 0.460D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.15D-07 MaxDP=1.38D-05 DE=-9.18D-11 OVMax= 9.26D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335694202092 Delta-E= -0.000000000483 Rises=F Damp=F + DIIS: error= 5.66D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335694202092 IErMin=11 ErrMin= 5.66D-07 + ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 1.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 16.71 CofMax= 10.00 Det=-2.21D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 14.90 CofMax= 10.00 Det=-2.71D-15 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: 0.704D-02-0.813D-02-0.314D-01-0.290D+00 0.320D+00 0.381D+01 + Coeff-Com: -0.148D+01-0.852D+01 0.719D+01 + Coeff: 0.704D-02-0.813D-02-0.314D-01-0.290D+00 0.320D+00 0.381D+01 + Coeff: -0.148D+01-0.852D+01 0.719D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.02D-06 MaxDP=7.58D-05 DE=-4.83D-10 OVMax= 5.08D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335694204581 Delta-E= -0.000000002488 Rises=F Damp=F + DIIS: error= 5.06D-07 at cycle 12 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335694204581 IErMin=10 ErrMin= 5.06D-07 + ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-12 BMatP= 9.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 23.66 CofMax= 10.00 Det=-4.04D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 10.36 CofMax= 10.00 Det=-6.10D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.46 CofMax= 10.00 Det=-6.26D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.07 CofMax= 10.00 Det=-6.43D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.143D+00 0.316D+01 0.289D+01-0.847D+01-0.370D+00 0.366D+01 + Coeff: 0.143D+00 0.316D+01 0.289D+01-0.847D+01-0.370D+00 0.366D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=2.13D-04 DE=-2.49D-09 OVMax= 1.43D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335694210113 Delta-E= -0.000000005533 Rises=F Damp=F + DIIS: error= 3.43D-07 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694210113 IErMin= 7 ErrMin= 3.43D-07 + ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 8.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.674D+00 0.851D+00 0.597D+01-0.399D+01-0.593D+01 0.382D+01 + Coeff-Com: 0.959D+00 + Coeff: -0.674D+00 0.851D+00 0.597D+01-0.399D+01-0.593D+01 0.382D+01 + Coeff: 0.959D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.33D-04 DE=-5.53D-09 OVMax= 1.56D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335694213691 Delta-E= -0.000000003577 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 14 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694213691 IErMin= 8 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 6.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.659D+00 0.927D+00 0.570D+01-0.387D+01-0.576D+01 0.371D+01 + Coeff-Com: 0.919D+00 0.362D-01 + Coeff: -0.659D+00 0.927D+00 0.570D+01-0.387D+01-0.576D+01 0.371D+01 + Coeff: 0.919D+00 0.362D-01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.12D-07 DE=-3.58D-09 OVMax= 1.40D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335694213693 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.58D-07 at cycle 15 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335694213693 IErMin= 9 ErrMin= 2.58D-07 + ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 6.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 29.04 CofMax= 10.00 Det=-1.58D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 28.07 CofMax= 10.00 Det=-2.11D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 28.25 CofMax= 10.00 Det=-2.36D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 27.02 CofMax= 10.00 Det=-3.01D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 24.10 CofMax= 10.00 Det=-3.81D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 25.48 CofMax= 10.00 Det=-4.92D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 26.17 CofMax= 10.00 Det=-4.98D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 18.40 CofMax= 10.00 Det=-1.18D-14 + Coeff-Com: -0.174D+02 0.184D+02 + Coeff: -0.174D+02 0.184D+02 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=4.01D-06 DE=-2.56D-12 OVMax= 2.62D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335694213733 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335694213733 IErMin= 3 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 6.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 14.78 CofMax= 10.00 Det=-1.07D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.293D+00 0.707D+00 + Coeff: 0.293D+00 0.707D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.00D-08 MaxDP=8.79D-07 DE=-3.96D-11 OVMax= 5.91D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335694213723 Delta-E= 0.000000000009 Rises=F Damp=F + DIIS: error= 2.01D-07 at cycle 17 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.335694213733 IErMin= 2 ErrMin= 1.59D-07 + ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.629D+00 0.376D+00 + Coeff: -0.512D-02 0.629D+00 0.376D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.62D-08 MaxDP=8.39D-07 DE= 9.44D-12 OVMax= 5.60D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335694213733 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 18 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694213733 IErMin= 4 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-13 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-01 0.294D+00 0.176D+00 0.573D+00 + Coeff: -0.438D-01 0.294D+00 0.176D+00 0.573D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.00D-08 MaxDP=3.05D-07 DE=-9.46D-12 OVMax= 2.01D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335694213736 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.58D-07 at cycle 19 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694213736 IErMin= 5 ErrMin= 1.58D-07 + ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 8.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D-02-0.102D-01-0.300D-02-0.143D-01 0.104D+01 + Coeff: -0.826D-02-0.102D-01-0.300D-02-0.143D-01 0.104D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=3.11D-07 DE=-2.96D-12 OVMax= 2.08D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335694213739 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.58D-07 at cycle 20 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694213739 IErMin= 6 ErrMin= 1.58D-07 + ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 7.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D-01-0.232D+00-0.138D+00-0.510D+00 0.495D+00 0.136D+01 + Coeff: 0.266D-01-0.232D+00-0.138D+00-0.510D+00 0.495D+00 0.136D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=4.20D-08 MaxDP=6.35D-07 DE=-3.04D-12 OVMax= 4.24D-06 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335694213745 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335694213745 IErMin= 7 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 7.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.312D+00 0.171D+00 0.682D+00-0.297D+01-0.111D+01 + Coeff-Com: 0.393D+01 + Coeff: -0.256D-01 0.312D+00 0.171D+00 0.682D+00-0.297D+01-0.111D+01 + Coeff: 0.393D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=2.32D-06 DE=-6.03D-12 OVMax= 1.55D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335694213767 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 1.56D-07 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694213767 IErMin= 8 ErrMin= 1.56D-07 + ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 7.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 11.01 CofMax= 10.00 Det=-4.79D-16 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.433D+00 0.250D+00 0.131D+01-0.386D+01-0.180D+01 0.570D+00 + Coeff-Com: 0.410D+01 + Coeff: 0.433D+00 0.250D+00 0.131D+01-0.386D+01-0.180D+01 0.570D+00 + Coeff: 0.410D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.30D-07 MaxDP=9.56D-06 DE=-2.25D-11 OVMax= 6.38D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335694213856 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335694213856 IErMin= 8 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 7.38D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 44.37 CofMax= 10.00 Det=-1.72D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 31.66 CofMax= 10.00 Det=-2.73D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 32.20 CofMax= 10.00 Det=-2.77D-16 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 29.73 CofMax= 10.00 Det=-2.86D-16 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.23 CofMax= 10.00 Det=-9.57D-16 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.368D+01 0.167D+01 0.302D+01 + Coeff: -0.368D+01 0.167D+01 0.302D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=2.80D-05 DE=-8.85D-11 OVMax= 1.87D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335694214091 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 1.27D-07 at cycle 24 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335694214091 IErMin= 4 ErrMin= 1.27D-07 + ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-13 BMatP= 6.81D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D+01 0.729D+00 0.398D+01 0.124D+01 + Coeff: -0.495D+01 0.729D+00 0.398D+01 0.124D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.87D-06 MaxDP=5.87D-05 DE=-2.35D-10 OVMax= 3.91D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335694214462 Delta-E= -0.000000000371 Rises=F Damp=F + DIIS: error= 8.11D-08 at cycle 25 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694214462 IErMin= 5 ErrMin= 8.11D-08 + ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 6.02D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D+01-0.325D+01-0.593D+00 0.123D+01 0.125D+01 + Coeff: 0.236D+01-0.325D+01-0.593D+00 0.123D+01 0.125D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=3.92D-06 MaxDP=5.96D-05 DE=-3.71D-10 OVMax= 3.97D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335694214673 Delta-E= -0.000000000211 Rises=F Damp=F + DIIS: error= 3.53D-08 at cycle 26 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335694214673 IErMin= 6 ErrMin= 3.53D-08 + ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 4.11D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.595D+01-0.418D+01-0.283D+01 0.309D+00 0.891D+00 0.863D+00 + Coeff: 0.595D+01-0.418D+01-0.283D+01 0.309D+00 0.891D+00 0.863D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=3.52D-05 DE=-2.11D-10 OVMax= 2.34D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.335694215 A.U. after 33 cycles + NFock= 32 Conv=0.23D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7377 S= 0.9098 + = 0.00000000000 + KE= 1.859192529329D+02 PE=-5.596491134457D+02 EE= 1.270252330100D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7377, after 0.7676 + Leave Link 502 at Thu Jul 27 13:02:13 2023, MaxMem= 1879048192 cpu: 21.5 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.335694214720 Grad=1.164D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.335694215 a.u. after 1 cycles + Convg = 0.1164D-06 1 Fock formations. + S**2 = 1.7377 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7377 S= 0.9098 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7377, after 0.7676 + Leave Link 508 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.90369620D-01-1.47696500D-01 4.79532401D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003284543 0.001916197 0.007387196 + 2 8 0.000948888 -0.003151233 0.009066941 + 3 1 -0.003046015 -0.001272677 -0.007803661 + 4 1 -0.001255496 0.002527692 -0.008639016 + 5 7 0.000099094 -0.000029427 -0.000019993 + 6 1 -0.000031013 0.000009448 0.000008534 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009066941 RMS 0.004193090 + Leave Link 716 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016164110 RMS 0.004666284 + Search for a saddle point. + Step number 19 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38800 + R2 0.00842 0.39467 + R3 0.04083 -0.00412 0.34765 + R4 -0.01727 0.00020 0.01924 0.01926 + R5 -0.00474 0.00022 0.00334 -0.00485 0.39488 + A1 0.09078 0.00784 0.00353 0.00182 0.00052 + A2 0.06898 0.00336 0.00467 0.00679 0.00095 + A3 0.00150 -0.00011 0.00533 0.00735 -0.00332 + A4 0.00068 -0.00012 -0.00454 -0.00864 0.00304 + D1 0.01177 -0.00174 -0.01081 0.00025 -0.00000 + D2 0.00158 -0.00015 -0.00125 0.00121 -0.00025 + D3 0.00031 -0.00006 0.00181 0.00159 -0.00051 + A1 A2 A3 A4 D1 + A1 0.27967 + A2 0.02677 0.19345 + A3 0.00023 0.00447 0.02155 + A4 -0.00065 -0.00065 -0.01063 0.00733 + D1 -0.00554 -0.00985 0.00002 -0.00037 0.03635 + D2 0.00001 -0.00051 0.00163 -0.00064 -0.00039 + D3 0.00034 0.00074 0.00208 -0.00112 -0.00016 + D2 D3 + D2 0.00016 + D3 0.00024 0.00040 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00029 0.00010 0.00066 0.01160 0.03316 + Eigenvalues --- 0.17223 0.22841 0.33886 0.39449 0.39521 + Eigenvalues --- 0.472591000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.80622 -0.48485 -0.23839 -0.21770 0.09945 + A2 R1 R3 A1 R5 + 1 0.01839 -0.01688 0.01346 0.00387 -0.00068 + RFO step: Lambda0=8.281537292D-08 Lambda=-4.52032018D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02530537 RMS(Int)= 0.00238945 + Iteration 2 RMS(Cart)= 0.00295350 RMS(Int)= 0.00001626 + Iteration 3 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58297 0.00002 0.00000 0.00092 0.00092 2.58389 + R2 1.94570 -0.00000 0.00000 -0.00004 -0.00004 1.94567 + R3 1.84115 -0.00008 0.00000 -0.00032 -0.00032 1.84083 + R4 3.64203 0.00003 0.00000 0.01879 0.01879 3.66082 + R5 1.96248 -0.00001 0.00000 0.00001 0.00001 1.96249 + A1 1.76876 0.00000 0.00000 -0.00009 -0.00009 1.76867 + A2 1.82826 0.00002 0.00000 -0.00050 -0.00050 1.82776 + A3 2.99178 0.00004 0.00000 0.02385 0.02385 3.01564 + A4 2.76561 -0.00004 0.00000 0.02430 0.02430 2.78991 + D1 -2.64546 -0.01616 0.00000 0.00000 0.00000 -2.64546 + D2 1.29315 0.00001 0.00000 0.02956 0.02956 1.32271 + D3 -0.13850 -0.00002 0.00000 -0.19161 -0.19161 -0.33011 + Item Value Threshold Converged? + Maximum Force 0.000081 0.000450 YES + RMS Force 0.000033 0.000300 YES + Maximum Displacement 0.042931 0.001800 NO + RMS Displacement 0.027778 0.001200 NO + Predicted change in Energy=-2.310172D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.836760 -1.546120 0.019561 + 2 8 0 -0.697389 -2.211407 -0.339364 + 3 1 0 -2.429223 -2.321701 0.347500 + 4 1 0 0.018069 -1.562174 -0.214714 + 5 7 0 1.417149 -0.313793 0.272070 + 6 1 0 1.994366 0.326347 0.851325 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367334 0.000000 + 3 H 1.029603 1.866332 0.000000 + 4 H 1.869635 0.974126 2.623395 0.000000 + 5 N 3.488598 2.906210 4.339580 1.937224 0.000000 + 6 H 4.344593 3.886319 5.180167 2.934058 1.038506 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.50D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.372953 -0.573043 -0.078476 + 2 8 0 0.737306 0.634377 0.009226 + 3 1 0 2.217075 -0.398775 0.484702 + 4 1 0 -0.209332 0.422900 -0.080630 + 5 7 0 -2.079988 -0.077960 -0.029389 + 6 1 0 -2.956948 -0.542127 0.277178 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5695200 4.5999303 4.1687827 + Leave Link 202 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2541829258 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:14 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:15 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000376 -0.000016 -0.000008 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7379 S= 0.9099 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.289794098872 + Leave Link 401 at Thu Jul 27 13:02:15 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.335067499618 + DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335067499618 IErMin= 1 ErrMin= 2.85D-03 + ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.745 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.20D-04 MaxDP=5.62D-03 OVMax= 1.63D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.335627672631 Delta-E= -0.000560173013 Rises=F Damp=F + DIIS: error= 9.11D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335627672631 IErMin= 2 ErrMin= 9.11D-04 + ErrMax= 9.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-05 BMatP= 1.14D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 + Coeff-Com: -0.100D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.993D-01 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.63D-05 MaxDP=1.35D-03 DE=-5.60D-04 OVMax= 7.99D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.335683725244 Delta-E= -0.000056052613 Rises=F Damp=F + DIIS: error= 2.18D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335683725244 IErMin= 3 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 5.45D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: -0.205D-01-0.850D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.204D-01-0.848D-02 0.103D+01 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.58D-05 MaxDP=5.69D-04 DE=-5.61D-05 OVMax= 3.47D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.335692150040 Delta-E= -0.000008424796 Rises=F Damp=F + DIIS: error= 1.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335692150040 IErMin= 4 ErrMin= 1.43D-04 + ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 8.31D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 + Coeff-Com: 0.112D-01-0.248D+00 0.492D+00 0.745D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.112D-01-0.248D+00 0.492D+00 0.745D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.23D-05 MaxDP=3.28D-04 DE=-8.42D-06 OVMax= 1.75D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.335694613142 Delta-E= -0.000002463103 Rises=F Damp=F + DIIS: error= 4.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335694613142 IErMin= 5 ErrMin= 4.27D-05 + ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 5.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-02-0.130D+00 0.105D+00 0.340D+00 0.677D+00 + Coeff: 0.854D-02-0.130D+00 0.105D+00 0.340D+00 0.677D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.67D-06 MaxDP=8.81D-05 DE=-2.46D-06 OVMax= 5.87D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.335695706370 Delta-E= -0.000001093227 Rises=F Damp=F + DIIS: error= 3.56D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335695706370 IErMin= 1 ErrMin= 3.56D-05 + ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.67D-06 MaxDP=8.81D-05 DE=-1.09D-06 OVMax= 2.86D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335695594825 Delta-E= 0.000000111545 Rises=F Damp=F + DIIS: error= 6.89D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.335695706370 IErMin= 1 ErrMin= 3.56D-05 + ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+00 0.332D+00 + Coeff: 0.668D+00 0.332D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=5.60D-05 DE= 1.12D-07 OVMax= 1.94D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335695773431 Delta-E= -0.000000178606 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695773431 IErMin= 3 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.904D-02 0.178D-01 0.973D+00 + Coeff: 0.904D-02 0.178D-01 0.973D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.17D-07 MaxDP=1.22D-05 DE=-1.79D-07 OVMax= 5.30D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335695777226 Delta-E= -0.000000003795 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335695777226 IErMin= 4 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 4.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D+00-0.117D+00 0.496D+00 0.855D+00 + Coeff: -0.234D+00-0.117D+00 0.496D+00 0.855D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.35D-07 MaxDP=7.87D-06 DE=-3.79D-09 OVMax= 4.01D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335695779472 Delta-E= -0.000000002246 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695779472 IErMin= 5 ErrMin= 2.72D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-02-0.276D-02-0.561D-01-0.270D-01 0.109D+01 + Coeff: -0.138D-02-0.276D-02-0.561D-01-0.270D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.75D-07 MaxDP=5.67D-06 DE=-2.25D-09 OVMax= 3.51D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335695780396 Delta-E= -0.000000000924 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695780396 IErMin= 6 ErrMin= 2.69D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.317D-01 0.152D-01-0.661D-01-0.117D+00 0.771D-01 0.106D+01 + Coeff: 0.317D-01 0.152D-01-0.661D-01-0.117D+00 0.771D-01 0.106D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=5.69D-06 DE=-9.24D-10 OVMax= 3.65D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335695781298 Delta-E= -0.000000000901 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335695781298 IErMin= 6 ErrMin= 2.69D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 2.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-02 0.586D-03 0.478D-04-0.447D-02-0.470D-01 0.149D+00 + Coeff-Com: 0.900D+00 + Coeff: 0.148D-02 0.586D-03 0.478D-04-0.447D-02-0.470D-01 0.149D+00 + Coeff: 0.900D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.79D-07 MaxDP=4.33D-06 DE=-9.01D-10 OVMax= 2.83D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335695781992 Delta-E= -0.000000000694 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335695781992 IErMin= 6 ErrMin= 2.69D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 2.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-01-0.167D-01 0.689D-01 0.120D+00-0.826D-01-0.972D+00 + Coeff-Com: 0.433D+00 0.148D+01 + Coeff: -0.339D-01-0.167D-01 0.689D-01 0.120D+00-0.826D-01-0.972D+00 + Coeff: 0.433D+00 0.148D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.02D-07 MaxDP=1.09D-05 DE=-6.94D-10 OVMax= 7.11D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335695783736 Delta-E= -0.000000001744 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335695783736 IErMin= 6 ErrMin= 2.69D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-02-0.276D-02 0.836D-02 0.183D-01 0.150D+00 0.530D-01 + Coeff-Com: -0.289D+01-0.176D+01 0.544D+01 + Coeff: -0.727D-02-0.276D-02 0.836D-02 0.183D-01 0.150D+00 0.530D-01 + Coeff: -0.289D+01-0.176D+01 0.544D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.01D-06 MaxDP=6.23D-05 DE=-1.74D-09 OVMax= 4.06D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335695793614 Delta-E= -0.000000009878 Rises=F Damp=F + DIIS: error= 2.66D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335695793614 IErMin=10 ErrMin= 2.66D-06 + ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 2.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.707D-01 0.351D-01-0.149D+00-0.260D+00 0.257D+00 0.270D+01 + Coeff-Com: -0.255D+01-0.499D+01 0.212D+01 0.377D+01 + Coeff: 0.707D-01 0.351D-01-0.149D+00-0.260D+00 0.257D+00 0.270D+01 + Coeff: -0.255D+01-0.499D+01 0.212D+01 0.377D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=2.17D-04 DE=-9.88D-09 OVMax= 1.41D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335695826790 Delta-E= -0.000000033176 Rises=F Damp=F + DIIS: error= 2.53D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335695826790 IErMin=11 ErrMin= 2.53D-06 + ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 23.32 CofMax= 10.00 Det=-5.18D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 20.61 CofMax= 10.00 Det=-5.93D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 21.42 CofMax= 10.00 Det=-6.30D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 20.25 CofMax= 10.00 Det=-6.88D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 20.12 CofMax= 10.00 Det=-6.90D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.87 CofMax= 10.00 Det=-1.01D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.38 CofMax= 10.00 Det=-1.19D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.162D+01-0.311D+01-0.166D+01 0.415D+01 + Coeff: 0.162D+01-0.311D+01-0.166D+01 0.415D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.89D-05 MaxDP=7.63D-04 DE=-3.32D-08 OVMax= 4.95D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335695929548 Delta-E= -0.000000102758 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695929548 IErMin= 5 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D+01-0.300D+01-0.171D+01 0.363D+01 0.207D+00 + Coeff: 0.187D+01-0.300D+01-0.171D+01 0.363D+01 0.207D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.05D-06 MaxDP=6.35D-05 DE=-1.03D-07 OVMax= 4.10D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335695937115 Delta-E= -0.000000007567 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335695937115 IErMin= 6 ErrMin= 2.02D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D+01-0.301D+01-0.844D+00 0.248D+01-0.140D+01 0.187D+01 + Coeff: 0.191D+01-0.301D+01-0.844D+00 0.248D+01-0.140D+01 0.187D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=1.22D-04 DE=-7.57D-09 OVMax= 7.86D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335695951190 Delta-E= -0.000000014075 Rises=F Damp=F + DIIS: error= 1.95D-06 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335695951190 IErMin= 7 ErrMin= 1.95D-06 + ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 10.80 CofMax= 10.00 Det=-5.64D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.72 CofMax= 10.00 Det=-7.26D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.651D+00 0.880D-01-0.956D+01 0.732D+01 0.381D+01 + Coeff: -0.651D+00 0.880D-01-0.956D+01 0.732D+01 0.381D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.96D-05 MaxDP=1.57D-03 DE=-1.41D-08 OVMax= 1.01D-02 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335696083324 Delta-E= -0.000000132135 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696083324 IErMin= 5 ErrMin= 1.95D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.07 CofMax= 10.00 Det=-7.31D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.37 CofMax= 10.00 Det=-8.78D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.05 CofMax= 10.00 Det=-9.08D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.787D+00 0.356D+00-0.143D+00 + Coeff: 0.787D+00 0.356D+00-0.143D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.20D-04 MaxDP=1.88D-03 DE=-1.32D-07 OVMax= 1.21D-02 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335695913736 Delta-E= 0.000000169589 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.335696083324 IErMin= 2 ErrMin= 1.95D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D+01 0.185D+01-0.297D-01 0.965D+00 + Coeff: -0.178D+01 0.185D+01-0.297D-01 0.965D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.85D-04 DE= 1.70D-07 OVMax= 1.20D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335695936234 Delta-E= -0.000000022498 Rises=F Damp=F + DIIS: error= 2.01D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= -186.335696083324 IErMin= 2 ErrMin= 1.95D-06 + ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D+01 0.239D+01 0.431D+00 0.382D-01 0.214D+01 + Coeff: -0.400D+01 0.239D+01 0.431D+00 0.382D-01 0.214D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.40D-05 MaxDP=1.01D-03 DE=-2.25D-08 OVMax= 6.48D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335696036425 Delta-E= -0.000000100192 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= -186.335696083324 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 1.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.478D+00-0.781D+00 0.279D+00-0.795D+00 0.366D+00 0.145D+01 + Coeff: 0.478D+00-0.781D+00 0.279D+00-0.795D+00 0.366D+00 0.145D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.24D-05 MaxDP=9.86D-04 DE=-1.00D-07 OVMax= 6.32D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335696098692 Delta-E= -0.000000062266 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696098692 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 8.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D+01-0.288D+01-0.104D+01-0.312D+00-0.231D+01 0.149D+01 + Coeff-Com: 0.163D+01 + Coeff: 0.442D+01-0.288D+01-0.104D+01-0.312D+00-0.231D+01 0.149D+01 + Coeff: 0.163D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=7.22D-04 DE=-6.23D-08 OVMax= 4.60D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335696122202 Delta-E= -0.000000023510 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696122202 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 8.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.920D+00 0.745D+00-0.154D+01 0.894D+00 0.619D-02-0.142D+00 + Coeff-Com: -0.850D+00 0.281D+01 + Coeff: -0.920D+00 0.745D+00-0.154D+01 0.894D+00 0.619D-02-0.142D+00 + Coeff: -0.850D+00 0.281D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=3.73D-04 DE=-2.35D-08 OVMax= 2.36D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335696126989 Delta-E= -0.000000004787 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696126989 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 8.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+01-0.933D+00-0.488D+00 0.350D-01-0.868D+00 0.147D+00 + Coeff-Com: 0.296D+00 0.811D+00 0.414D+00 + Coeff: 0.159D+01-0.933D+00-0.488D+00 0.350D-01-0.868D+00 0.147D+00 + Coeff: 0.296D+00 0.811D+00 0.414D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.93D-04 DE=-4.79D-09 OVMax= 1.21D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335696128069 Delta-E= -0.000000001080 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335696128069 IErMin=10 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 8.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D+00 0.437D+00 0.480D+00-0.206D+00 0.535D+00-0.189D+00 + Coeff-Com: 0.517D-01-0.800D+00 0.192D+00 0.124D+01 + Coeff: -0.738D+00 0.437D+00 0.480D+00-0.206D+00 0.535D+00-0.189D+00 + Coeff: 0.517D-01-0.800D+00 0.192D+00 0.124D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.23D-07 MaxDP=1.34D-05 DE=-1.08D-09 OVMax= 8.30D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.335696128095 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 2.96D-07 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335696128095 IErMin=11 ErrMin= 2.96D-07 + ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 8.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00 0.626D-01 0.609D-01-0.238D-01 0.754D-01-0.219D-01 + Coeff-Com: -0.207D-02-0.106D+00 0.470D-01 0.308D-01 0.983D+00 + Coeff: -0.106D+00 0.626D-01 0.609D-01-0.238D-01 0.754D-01-0.219D-01 + Coeff: -0.207D-02-0.106D+00 0.470D-01 0.308D-01 0.983D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.60D-07 MaxDP=7.47D-06 DE=-2.65D-11 OVMax= 4.66D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.335696128098 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.42D-08 at cycle 24 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335696128098 IErMin=12 ErrMin= 1.42D-08 + ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 6.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+00-0.701D-01-0.532D-01 0.181D-01-0.745D-01 0.236D-01 + Coeff-Com: 0.629D-02 0.869D-01-0.201D-01-0.121D+00-0.110D+00 0.120D+01 + Coeff: 0.116D+00-0.701D-01-0.532D-01 0.181D-01-0.745D-01 0.236D-01 + Coeff: 0.629D-02 0.869D-01-0.201D-01-0.121D+00-0.110D+00 0.120D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=2.75D-07 DE=-3.01D-12 OVMax= 1.65D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.335696128098 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 25 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -186.335696128098 IErMin=12 ErrMin= 1.42D-08 + ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 1.49D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.931D-02 0.583D-02 0.149D-02-0.402D-05 0.516D-02-0.182D-02 + Coeff-Com: -0.141D-02-0.230D-02 0.841D-03 0.365D-02-0.420D-01-0.883D-01 + Coeff-Com: 0.113D+01 + Coeff: -0.931D-02 0.583D-02 0.149D-02-0.402D-05 0.516D-02-0.182D-02 + Coeff: -0.141D-02-0.230D-02 0.841D-03 0.365D-02-0.420D-01-0.883D-01 + Coeff: 0.113D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.35D-08 MaxDP=3.85D-07 DE= 2.84D-13 OVMax= 2.38D-06 + + Cycle 31 Pass 1 IDiag 1: + E= -186.335696128098 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 6.63D-09 at cycle 26 NSaved= 14. + NSaved=14 IEnMin=12 EnMin= -186.335696128098 IErMin=14 ErrMin= 6.63D-09 + ErrMax= 6.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-15 BMatP= 1.49D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-01 0.735D-02 0.613D-02-0.211D-02 0.820D-02-0.263D-02 + Coeff-Com: -0.600D-03-0.984D-02 0.147D-02 0.151D-01 0.128D-01-0.137D+00 + Coeff-Com: 0.461D-01 0.107D+01 + Coeff: -0.124D-01 0.735D-02 0.613D-02-0.211D-02 0.820D-02-0.263D-02 + Coeff: -0.600D-03-0.984D-02 0.147D-02 0.151D-01 0.128D-01-0.137D+00 + Coeff: 0.461D-01 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=2.01D-07 DE=-1.99D-13 OVMax= 1.26D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.335696128098 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.42D-10 at cycle 27 NSaved= 15. + NSaved=15 IEnMin=12 EnMin= -186.335696128098 IErMin=15 ErrMin= 8.42D-10 + ErrMax= 8.42D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-17 BMatP= 3.15D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.907D-03 0.525D-03 0.434D-03-0.112D-03 0.581D-03-0.148D-03 + Coeff-Com: -0.133D-03-0.650D-03 0.149D-03 0.130D-02 0.475D-02-0.565D-02 + Coeff-Com: -0.604D-01-0.580D-01 0.112D+01 + Coeff: -0.907D-03 0.525D-03 0.434D-03-0.112D-03 0.581D-03-0.148D-03 + Coeff: -0.133D-03-0.650D-03 0.149D-03 0.130D-02 0.475D-02-0.565D-02 + Coeff: -0.604D-01-0.580D-01 0.112D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.38D-10 MaxDP=1.50D-08 DE= 8.53D-14 OVMax= 9.48D-08 + + SCF Done: E(UB3LYP) = -186.335696128 A.U. after 32 cycles + NFock= 32 Conv=0.94D-09 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7407 S= 0.9109 + = 0.00000000000 + KE= 1.859190161574D+02 PE=-5.594244539818D+02 EE= 1.269155587704D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7407, after 0.7678 + Leave Link 502 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 22.0 elap: 3.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.00379440D+00-1.62150889D-01 4.48580055D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003236539 0.001716848 0.007530235 + 2 8 0.001135328 -0.003293607 0.009022114 + 3 1 -0.003051487 -0.000992409 -0.007893397 + 4 1 -0.001312108 0.002552897 -0.008659538 + 5 7 -0.000018454 0.000006198 -0.000012921 + 6 1 0.000010181 0.000010073 0.000013507 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009022114 RMS 0.004213023 + Leave Link 716 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016254630 RMS 0.004693604 + Search for a saddle point. + Step number 20 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 19 20 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38815 + R2 0.00841 0.39467 + R3 0.04027 -0.00407 0.34974 + R4 -0.01700 0.00018 0.01884 0.01898 + R5 -0.00473 0.00021 0.00329 -0.00479 0.39488 + A1 0.09074 0.00784 0.00367 0.00179 0.00052 + A2 0.06895 0.00336 0.00477 0.00669 0.00095 + A3 0.00162 -0.00011 0.00576 0.00704 -0.00326 + A4 0.00096 -0.00013 -0.00388 -0.00896 0.00317 + D1 0.01171 -0.00173 -0.01059 0.00018 -0.00001 + D2 0.00078 -0.00011 0.00047 0.00126 -0.00029 + D3 0.00080 -0.00011 0.00026 0.00152 -0.00038 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02677 0.19346 + A3 0.00023 0.00435 0.02123 + A4 -0.00065 -0.00092 -0.01076 0.00806 + D1 -0.00552 -0.00983 0.00006 -0.00033 0.03637 + D2 0.00002 -0.00058 0.00146 -0.00059 -0.00016 + D3 0.00024 0.00051 0.00197 -0.00110 -0.00041 + D2 D3 + D2 0.00016 + D3 0.00019 0.00039 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00024 0.00012 0.00081 0.01170 0.03311 + Eigenvalues --- 0.17226 0.22856 0.34073 0.39452 0.39522 + Eigenvalues --- 0.472611000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.80556 -0.43725 0.23996 -0.22858 -0.22230 + A2 R1 R3 A1 R5 + 1 0.01703 -0.01477 0.01106 0.00333 -0.00055 + RFO step: Lambda0=3.677096843D-07 Lambda=-5.56825379D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01278583 RMS(Int)= 0.00041626 + Iteration 2 RMS(Cart)= 0.00035817 RMS(Int)= 0.00000030 + Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.76D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58389 0.00010 0.00000 -0.00003 -0.00003 2.58385 + R2 1.94567 -0.00001 0.00000 -0.00003 -0.00003 1.94564 + R3 1.84083 -0.00037 0.00000 -0.00072 -0.00072 1.84011 + R4 3.66082 0.00000 0.00000 -0.00759 -0.00759 3.65323 + R5 1.96249 0.00002 0.00000 0.00007 0.00007 1.96256 + A1 1.76867 -0.00002 0.00000 -0.00009 -0.00009 1.76858 + A2 1.82776 -0.00003 0.00000 0.00033 0.00033 1.82808 + A3 3.01564 -0.00000 0.00000 -0.01078 -0.01078 3.00486 + A4 2.78991 -0.00001 0.00000 -0.01903 -0.01903 2.77088 + D1 -2.64546 -0.01625 0.00000 0.00000 0.00000 -2.64546 + D2 1.32271 -0.00001 0.00000 0.02641 0.02641 1.34912 + D3 -0.33011 0.00000 0.00000 0.02108 0.02108 -0.30903 + Item Value Threshold Converged? + Maximum Force 0.000366 0.000450 YES + RMS Force 0.000115 0.000300 YES + Maximum Displacement 0.017599 0.001800 NO + RMS Displacement 0.012769 0.001200 NO + Predicted change in Energy=-9.428084D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.835159 -1.545418 0.013538 + 2 8 0 -0.693559 -2.212991 -0.333807 + 3 1 0 -2.424915 -2.317215 0.354961 + 4 1 0 0.019631 -1.559739 -0.220676 + 5 7 0 1.413704 -0.310684 0.262758 + 6 1 0 1.986508 0.317199 0.859605 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367317 0.000000 + 3 H 1.029588 1.866242 0.000000 + 4 H 1.869575 0.973744 2.623153 0.000000 + 5 N 3.484508 2.900900 4.332397 1.933207 0.000000 + 6 H 4.334779 3.874126 5.162892 2.925492 1.038541 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.11D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.372274 -0.571833 -0.080090 + 2 8 0 0.734634 0.634252 0.011177 + 3 1 0 2.211655 -0.400642 0.491037 + 4 1 0 -0.210728 0.422832 -0.087659 + 5 7 0 -2.076878 -0.078952 -0.033050 + 6 1 0 -2.945769 -0.540708 0.299180 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.5439189 4.6139731 4.1818455 + Leave Link 202 at Thu Jul 27 13:02:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2952901013 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:19 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:19 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:19 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000146 -0.000003 -0.000252 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 = 0.5000 = 1.7406 S= 0.9109 + Leave Link 401 at Thu Jul 27 13:02:19 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.335565673122 + DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335565673122 IErMin= 1 ErrMin= 1.28D-03 + ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 2.39D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.744 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.48D-04 MaxDP=2.62D-03 OVMax= 7.76D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.335682060539 Delta-E= -0.000116387417 Rises=F Damp=F + DIIS: error= 4.00D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335682060539 IErMin= 2 ErrMin= 4.00D-04 + ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.39D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.35D-05 MaxDP=6.22D-04 DE=-1.16D-04 OVMax= 3.53D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.335693792565 Delta-E= -0.000011732025 Rises=F Damp=F + DIIS: error= 9.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335693792565 IErMin= 3 ErrMin= 9.86D-05 + ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.706D-02-0.145D+00 0.115D+01 + Coeff: -0.706D-02-0.145D+00 0.115D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.00D-04 DE=-1.17D-05 OVMax= 1.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.335695657041 Delta-E= -0.000001864477 Rises=F Damp=F + DIIS: error= 4.95D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335695657041 IErMin= 4 ErrMin= 4.95D-05 + ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-07 BMatP= 1.34D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-01-0.238D+00 0.468D+00 0.759D+00 + Coeff: 0.116D-01-0.238D+00 0.468D+00 0.759D+00 + Gap= 0.066 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.55D-06 MaxDP=1.06D-04 DE=-1.86D-06 OVMax= 6.50D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.335695997413 Delta-E= -0.000000340371 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335695997413 IErMin= 5 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 6.91D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D-02-0.981D-01 0.315D-01 0.330D+00 0.730D+00 + Coeff: 0.701D-02-0.981D-01 0.315D-01 0.330D+00 0.730D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.53D-06 MaxDP=3.90D-05 DE=-3.40D-07 OVMax= 2.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.335696044851 Delta-E= -0.000000047438 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696044851 IErMin= 6 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02 0.265D-01-0.291D-01-0.109D+00-0.140D-01 0.113D+01 + Coeff: -0.112D-02 0.265D-01-0.291D-01-0.109D+00-0.140D-01 0.113D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=1.33D-05 DE=-4.74D-08 OVMax= 5.65D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335696047874 Delta-E= -0.000000003023 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696047874 IErMin= 6 ErrMin= 3.02D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-02 0.198D-01-0.158D-01-0.819D-01-0.572D-01 0.603D+00 + Coeff-Com: 0.534D+00 + Coeff: -0.101D-02 0.198D-01-0.158D-01-0.819D-01-0.572D-01 0.603D+00 + Coeff: 0.534D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=5.23D-06 DE=-3.02D-09 OVMax= 1.85D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335696048429 Delta-E= -0.000000000555 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696048429 IErMin= 8 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 2.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.427D-03 0.750D-02-0.392D-02-0.337D-01-0.409D-01 0.160D+00 + Coeff-Com: 0.352D+00 0.559D+00 + Coeff: -0.427D-03 0.750D-02-0.392D-02-0.337D-01-0.409D-01 0.160D+00 + Coeff: 0.352D+00 0.559D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.88D-06 DE=-5.55D-10 OVMax= 8.82D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335696048631 Delta-E= -0.000000000202 Rises=F Damp=F + DIIS: error= 9.25D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696048631 IErMin= 9 ErrMin= 9.25D-07 + ErrMax= 9.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 6.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-04-0.173D-02 0.264D-02 0.430D-02-0.607D-02-0.786D-01 + Coeff-Com: 0.505D-01 0.228D+00 0.801D+00 + Coeff: 0.583D-04-0.173D-02 0.264D-02 0.430D-02-0.607D-02-0.786D-01 + Coeff: 0.505D-01 0.228D+00 0.801D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=1.65D-06 DE=-2.02D-10 OVMax= 1.03D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335696048742 Delta-E= -0.000000000110 Rises=F Damp=F + DIIS: error= 9.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335696048742 IErMin=10 ErrMin= 9.23D-07 + ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 7.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-04-0.143D-02 0.126D-02 0.571D-02 0.546D-02-0.352D-01 + Coeff-Com: -0.357D-01-0.607D-01 0.152D+00 0.968D+00 + Coeff: 0.733D-04-0.143D-02 0.126D-02 0.571D-02 0.546D-02-0.352D-01 + Coeff: -0.357D-01-0.607D-01 0.152D+00 0.968D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=1.84D-06 DE=-1.10D-10 OVMax= 1.15D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335696048842 Delta-E= -0.000000000101 Rises=F Damp=F + DIIS: error= 9.23D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335696048842 IErMin=11 ErrMin= 9.23D-07 + ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 3.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.955D-05 0.364D-03-0.617D-03-0.721D-03 0.177D-02 0.152D-01 + Coeff-Com: -0.111D-01-0.569D-01-0.164D+00 0.232D-03 0.122D+01 + Coeff: -0.955D-05 0.364D-03-0.617D-03-0.721D-03 0.177D-02 0.152D-01 + Coeff: -0.111D-01-0.569D-01-0.164D+00 0.232D-03 0.122D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.36D-06 DE=-1.01D-10 OVMax= 1.51D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335696048970 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 9.21D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335696048970 IErMin=12 ErrMin= 9.21D-07 + ErrMax= 9.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.481D-05 0.871D-04-0.578D-04-0.421D-03-0.688D-03 0.873D-03 + Coeff-Com: 0.443D-02 0.116D-01 0.118D-01-0.632D-01-0.114D+00 0.115D+01 + Coeff: -0.481D-05 0.871D-04-0.578D-04-0.421D-03-0.688D-03 0.873D-03 + Coeff: 0.443D-02 0.116D-01 0.118D-01-0.632D-01-0.114D+00 0.115D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.96D-06 DE=-1.28D-10 OVMax= 1.26D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335696049076 Delta-E= -0.000000000106 Rises=F Damp=F + DIIS: error= 9.19D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335696049076 IErMin=13 ErrMin= 9.19D-07 + ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-04-0.455D-03 0.772D-03 0.105D-02-0.108D-02-0.154D-01 + Coeff-Com: 0.435D-02 0.455D-01 0.139D+00 0.833D-01-0.113D+01-0.234D+01 + Coeff-Com: 0.421D+01 + Coeff: 0.148D-04-0.455D-03 0.772D-03 0.105D-02-0.108D-02-0.154D-01 + Coeff: 0.435D-02 0.455D-01 0.139D+00 0.833D-01-0.113D+01-0.234D+01 + Coeff: 0.421D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.84D-07 MaxDP=9.22D-06 DE=-1.06D-10 OVMax= 5.91D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335696049571 Delta-E= -0.000000000494 Rises=F Damp=F + DIIS: error= 9.11D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.335696049571 IErMin=14 ErrMin= 9.11D-07 + ErrMax= 9.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 14 BigCof= 18.71 CofMax= 10.00 Det=-7.79D-15 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 18.66 CofMax= 10.00 Det=-8.16D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 17.70 CofMax= 10.00 Det=-8.16D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 17.57 CofMax= 10.00 Det=-8.16D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.11 CofMax= 10.00 Det=-8.91D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.98 CofMax= 10.00 Det=-1.20D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.81 CofMax= 10.00 Det=-1.20D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.83 CofMax= 10.00 Det=-1.32D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.01 CofMax= 10.00 Det=-1.33D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.01 CofMax= 10.00 Det=-1.34D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.929D+00-0.716D+01-0.188D+01 0.912D+01 + Coeff: 0.929D+00-0.716D+01-0.188D+01 0.912D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.47D-06 MaxDP=8.64D-05 DE=-4.94D-10 OVMax= 5.54D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335696054045 Delta-E= -0.000000004474 Rises=F Damp=F + DIIS: error= 8.47D-07 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335696054045 IErMin= 5 ErrMin= 8.47D-07 + ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+01-0.671D+01-0.405D+01 0.688D+01 0.310D+01 + Coeff: 0.177D+01-0.671D+01-0.405D+01 0.688D+01 0.310D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=2.72D-04 DE=-4.47D-09 OVMax= 1.74D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335696066221 Delta-E= -0.000000012176 Rises=F Damp=F + DIIS: error= 6.71D-07 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696066221 IErMin= 6 ErrMin= 6.71D-07 + ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D+01 0.228D+01-0.520D+01-0.165D+01 0.317D+01 0.102D+01 + Coeff: 0.139D+01 0.228D+01-0.520D+01-0.165D+01 0.317D+01 0.102D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.80D-05 MaxDP=2.85D-04 DE=-1.22D-08 OVMax= 1.82D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335696075930 Delta-E= -0.000000009709 Rises=F Damp=F + DIIS: error= 4.88D-07 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696075930 IErMin= 7 ErrMin= 4.88D-07 + ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+01 0.162D+01-0.405D+01-0.136D+01 0.271D+01 0.826D+00 + Coeff-Com: 0.180D+00 + Coeff: 0.107D+01 0.162D+01-0.405D+01-0.136D+01 0.271D+01 0.826D+00 + Coeff: 0.180D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.23D-07 MaxDP=8.28D-06 DE=-9.71D-09 OVMax= 5.29D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335696076166 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 4.80D-07 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696076166 IErMin= 8 ErrMin= 4.80D-07 + ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.833D+00-0.970D+00-0.316D+01 0.234D+01 0.110D+01-0.919D+00 + Coeff-Com: -0.596D+01 0.773D+01 + Coeff: 0.833D+00-0.970D+00-0.316D+01 0.234D+01 0.110D+01-0.919D+00 + Coeff: -0.596D+01 0.773D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.20D-05 MaxDP=3.49D-04 DE=-2.36D-10 OVMax= 2.23D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335696083670 Delta-E= -0.000000007504 Rises=F Damp=F + DIIS: error= 4.02D-07 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696083670 IErMin= 9 ErrMin= 4.02D-07 + ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.23 CofMax= 10.00 Det=-1.14D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.95 CofMax= 10.00 Det=-1.20D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.49 CofMax= 10.00 Det=-3.11D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.43 CofMax= 10.00 Det=-8.50D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.09 CofMax= 10.00 Det=-1.02D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.10 CofMax= 10.00 Det=-1.07D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.531D+01 0.559D+01 0.717D+00 + Coeff: -0.531D+01 0.559D+01 0.717D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=5.42D-05 DE=-7.50D-09 OVMax= 3.45D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335696082816 Delta-E= 0.000000000853 Rises=F Damp=F + DIIS: error= 2.86D-07 at cycle 20 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.335696083670 IErMin= 4 ErrMin= 2.86D-07 + ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D+01 0.492D+01 0.857D+00 0.674D+00 + Coeff: -0.545D+01 0.492D+01 0.857D+00 0.674D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.57D-05 MaxDP=2.49D-04 DE= 8.53D-10 OVMax= 1.58D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335696085840 Delta-E= -0.000000003023 Rises=F Damp=F + DIIS: error= 1.64D-07 at cycle 21 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335696085840 IErMin= 5 ErrMin= 1.64D-07 + ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 1.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D+01 0.247D+01 0.496D+00 0.498D+00 0.576D+00 + Coeff: -0.304D+01 0.247D+01 0.496D+00 0.498D+00 0.576D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.22D-06 MaxDP=1.15D-04 DE=-3.02D-09 OVMax= 7.31D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335696086440 Delta-E= -0.000000000600 Rises=F Damp=F + DIIS: error= 2.14D-07 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696086440 IErMin= 5 ErrMin= 1.64D-07 + ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+01 0.215D+01 0.249D+00 0.440D+00 0.482D-01 0.669D+00 + Coeff: -0.256D+01 0.215D+01 0.249D+00 0.440D+00 0.482D-01 0.669D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=4.64D-05 DE=-6.00D-10 OVMax= 2.95D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335696086541 Delta-E= -0.000000000101 Rises=F Damp=F + DIIS: error= 1.71D-07 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696086541 IErMin= 5 ErrMin= 1.64D-07 + ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.982D+00 0.145D+01-0.259D+00 0.166D+00-0.148D+01-0.212D+01 + Coeff-Com: 0.422D+01 + Coeff: -0.982D+00 0.145D+01-0.259D+00 0.166D+00-0.148D+01-0.212D+01 + Coeff: 0.422D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.75D-05 DE=-1.01D-10 OVMax= 2.38D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.335696086562 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 24 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696086562 IErMin= 5 ErrMin= 1.64D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 2.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.579D-02-0.188D+00 0.930D-02-0.661D+00-0.101D+01 + Coeff-Com: 0.226D+01 0.319D+00 + Coeff: 0.278D+00-0.579D-02-0.188D+00 0.930D-02-0.661D+00-0.101D+01 + Coeff: 0.226D+01 0.319D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=3.22D-06 DE=-2.13D-11 OVMax= 2.03D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.335696086563 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 25 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696086563 IErMin= 9 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.672D+00-0.638D+00-0.534D-01-0.763D-01 0.448D-01 0.173D+00 + Coeff-Com: -0.906D-02-0.533D+00 0.142D+01 + Coeff: 0.672D+00-0.638D+00-0.534D-01-0.763D-01 0.448D-01 0.173D+00 + Coeff: -0.906D-02-0.533D+00 0.142D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=3.37D-07 DE=-9.09D-13 OVMax= 1.54D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.335696086563 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 9.15D-09 at cycle 26 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335696086563 IErMin=10 ErrMin= 9.15D-09 + ErrMax= 9.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-15 BMatP= 1.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-02-0.110D-01 0.481D-02-0.104D-02 0.159D-01 0.244D-01 + Coeff-Com: -0.537D-01-0.152D-01-0.564D-01 0.109D+01 + Coeff: 0.485D-02-0.110D-01 0.481D-02-0.104D-02 0.159D-01 0.244D-01 + Coeff: -0.537D-01-0.152D-01-0.564D-01 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=1.84D-07 DE=-3.98D-13 OVMax= 1.14D-06 + + Cycle 27 Pass 1 IDiag 1: + E= -186.335696086563 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.83D-09 at cycle 27 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -186.335696086563 IErMin=11 ErrMin= 2.83D-09 + ErrMax= 2.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-16 BMatP= 6.07D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.697D-01 0.632D-01 0.825D-02 0.698D-02 0.363D-02-0.655D-02 + Coeff-Com: -0.248D-01 0.658D-01-0.148D+00 0.353D-01 0.107D+01 + Coeff: -0.697D-01 0.632D-01 0.825D-02 0.698D-02 0.363D-02-0.655D-02 + Coeff: -0.248D-01 0.658D-01-0.148D+00 0.353D-01 0.107D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.22D-09 MaxDP=5.14D-08 DE= 5.68D-14 OVMax= 3.25D-07 + + SCF Done: E(UB3LYP) = -186.335696087 A.U. after 27 cycles + NFock= 27 Conv=0.32D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7394 S= 0.9105 + = 0.00000000000 + KE= 1.859195531295D+02 PE=-5.595033832900D+02 EE= 1.269528439727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7394, after 0.7677 + Leave Link 502 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 20.2 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.94588225D-01-1.62664621D-01 4.63433257D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003363960 0.001758716 0.007434412 + 2 8 0.000626756 -0.003393040 0.009049555 + 3 1 -0.003061953 -0.001140083 -0.007854878 + 4 1 -0.000936110 0.002756366 -0.008628188 + 5 7 0.000013689 0.000028980 0.000002763 + 6 1 -0.000006342 -0.000010939 -0.000003664 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009049555 RMS 0.004208292 + Leave Link 716 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016229236 RMS 0.004685296 + Search for a saddle point. + Step number 21 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 11 12 13 + 14 15 16 17 18 + 19 20 21 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38831 + R2 0.00839 0.39468 + R3 0.03962 -0.00401 0.35194 + R4 -0.01726 0.00020 0.01965 0.01909 + R5 -0.00471 0.00021 0.00320 -0.00483 0.39488 + A1 0.09070 0.00785 0.00383 0.00181 0.00052 + A2 0.06894 0.00336 0.00485 0.00670 0.00095 + A3 0.00091 -0.00006 0.00809 0.00713 -0.00337 + A4 -0.00064 -0.00002 0.00100 -0.00868 0.00289 + D1 0.01163 -0.00173 -0.01038 0.00028 -0.00002 + D2 0.00096 -0.00012 0.00020 0.00097 -0.00018 + D3 0.00134 -0.00016 -0.00191 0.00147 -0.00027 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02678 0.19345 + A3 0.00031 0.00442 0.02124 + A4 -0.00048 -0.00070 -0.01066 0.00779 + D1 -0.00550 -0.00982 0.00036 0.00027 0.03639 + D2 -0.00002 -0.00072 0.00117 -0.00039 -0.00016 + D3 0.00015 0.00040 0.00192 -0.00099 -0.00068 + D2 D3 + D2 0.00016 + D3 0.00014 0.00031 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00042 0.00006 0.00071 0.01179 0.03296 + Eigenvalues --- 0.17232 0.22877 0.34295 0.39456 0.39521 + Eigenvalues --- 0.472611000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.55613 -0.54764 0.49561 -0.26972 -0.26583 + R3 R1 A2 A1 R5 + 1 0.02720 -0.02310 0.02114 0.00591 -0.00150 + RFO step: Lambda0=2.222096736D-08 Lambda=-2.58761802D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00299866 RMS(Int)= 0.00002821 + Iteration 2 RMS(Cart)= 0.00005841 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.90D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58385 -0.00006 0.00000 -0.00018 -0.00018 2.58367 + R2 1.94564 0.00000 0.00000 0.00002 0.00002 1.94566 + R3 1.84011 0.00018 0.00000 0.00064 0.00064 1.84075 + R4 3.65323 0.00002 0.00000 0.00082 0.00082 3.65405 + R5 1.96256 -0.00001 0.00000 -0.00004 -0.00004 1.96252 + A1 1.76858 0.00001 0.00000 0.00007 0.00007 1.76865 + A2 1.82808 0.00001 0.00000 -0.00015 -0.00015 1.82794 + A3 3.00486 0.00001 0.00000 0.00124 0.00124 3.00610 + A4 2.77088 -0.00001 0.00000 0.00396 0.00396 2.77484 + D1 -2.64546 -0.01623 0.00000 0.00000 -0.00000 -2.64546 + D2 1.34912 -0.00000 0.00000 -0.03670 -0.03670 1.31242 + D3 -0.30903 0.00000 0.00000 0.03201 0.03201 -0.27702 + Item Value Threshold Converged? + Maximum Force 0.000178 0.000450 YES + RMS Force 0.000057 0.000300 YES + Maximum Displacement 0.004902 0.001800 NO + RMS Displacement 0.002997 0.001200 NO + Predicted change in Energy=-1.182685D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.833738 -1.544506 0.015672 + 2 8 0 -0.694452 -2.213529 -0.336076 + 3 1 0 -2.425134 -2.316178 0.354566 + 4 1 0 0.020764 -1.562333 -0.220999 + 5 7 0 1.412720 -0.311025 0.264441 + 6 1 0 1.986050 0.318724 0.858773 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367220 0.000000 + 3 H 1.029600 1.866221 0.000000 + 4 H 1.869628 0.974082 2.623352 0.000000 + 5 N 3.481788 2.901779 4.331037 1.933640 0.000000 + 6 H 4.332808 3.876218 5.162894 2.926881 1.038519 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.94D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.370003 -0.572986 -0.079886 + 2 8 0 0.736129 0.635006 0.010939 + 3 1 0 2.211001 -0.403553 0.489405 + 4 1 0 -0.210332 0.426020 -0.085860 + 5 7 0 -2.076188 -0.078653 -0.032453 + 6 1 0 -2.946411 -0.541046 0.295307 + --------------------------------------------------------------------- + Rotational constants (GHZ): 41.4301959 4.6180455 4.1836818 + Leave Link 202 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2975738524 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:22 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000176 -0.000011 0.000253 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7394 S= 0.9105 + Leave Link 401 at Thu Jul 27 13:02:23 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.335687647578 + DIIS: error= 2.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.335687647578 IErMin= 1 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.745 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=4.42D-04 OVMax= 1.46D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.335695538771 Delta-E= -0.000007891193 Rises=F Damp=F + DIIS: error= 7.04D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.335695538771 IErMin= 2 ErrMin= 7.04D-05 + ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 1.80D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.840D-01 0.108D+01 + Coeff: -0.840D-01 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.76D-06 MaxDP=1.01D-04 DE=-7.89D-06 OVMax= 6.17D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -186.335695995785 Delta-E= -0.000000457014 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335695995785 IErMin= 3 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 6.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-01 0.168D+00 0.854D+00 + Coeff: -0.224D-01 0.168D+00 0.854D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.90D-06 MaxDP=4.71D-05 DE=-4.57D-07 OVMax= 2.35D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.335696057908 Delta-E= -0.000000062123 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335696057908 IErMin= 4 ErrMin= 1.46D-05 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-02-0.118D+00 0.453D+00 0.661D+00 + Coeff: 0.398D-02-0.118D+00 0.453D+00 0.661D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=3.19D-05 DE=-6.21D-08 OVMax= 1.39D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.335696085986 Delta-E= -0.000000028077 Rises=F Damp=F + DIIS: error= 9.65D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335696085986 IErMin= 5 ErrMin= 9.65D-06 + ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D-02-0.141D+00 0.366D-01 0.408D+00 0.688D+00 + Coeff: 0.900D-02-0.141D+00 0.366D-01 0.408D+00 0.688D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.65D-05 DE=-2.81D-08 OVMax= 1.01D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.335696094326 Delta-E= -0.000000008340 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696094326 IErMin= 6 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-02-0.688D-01-0.693D-01 0.122D+00 0.448D+00 0.563D+00 + Coeff: 0.510D-02-0.688D-01-0.693D-01 0.122D+00 0.448D+00 0.563D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=6.14D-06 DE=-8.34D-09 OVMax= 3.17D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.335696096001 Delta-E= -0.000000001676 Rises=F Damp=F + DIIS: error= 9.51D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696096001 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 6.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-03 0.169D-01-0.250D-02-0.584D-01-0.585D-01 0.137D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.874D-03 0.169D-01-0.250D-02-0.584D-01-0.585D-01 0.137D-01 + Coeff: 0.109D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=2.37D-06 DE=-1.68D-09 OVMax= 1.53D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.335696096217 Delta-E= -0.000000000216 Rises=F Damp=F + DIIS: error= 9.63D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696096217 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.517D-03 0.832D-02 0.618D-02-0.239D-01-0.449D-01-0.412D-01 + Coeff-Com: 0.282D+00 0.814D+00 + Coeff: -0.517D-03 0.832D-02 0.618D-02-0.239D-01-0.449D-01-0.412D-01 + Coeff: 0.282D+00 0.814D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.70D-06 DE=-2.16D-10 OVMax= 9.88D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.335696096314 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 9.70D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696096314 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 4.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-04-0.402D-03 0.347D-02 0.122D-02-0.611D-02-0.203D-01 + Coeff-Com: -0.961D-01 0.286D+00 0.832D+00 + Coeff: -0.100D-04-0.402D-03 0.347D-02 0.122D-02-0.611D-02-0.203D-01 + Coeff: -0.961D-01 0.286D+00 0.832D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=1.74D-06 DE=-9.62D-11 OVMax= 1.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.335696096413 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 9.70D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335696096413 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.879D-04-0.153D-02-0.254D-03 0.379D-02 0.706D-02 0.236D-02 + Coeff-Com: -0.563D-01-0.905D-01 0.945D-01 0.104D+01 + Coeff: 0.879D-04-0.153D-02-0.254D-03 0.379D-02 0.706D-02 0.236D-02 + Coeff: -0.563D-01-0.905D-01 0.945D-01 0.104D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.29D-07 MaxDP=2.05D-06 DE=-9.94D-11 OVMax= 1.30D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.335696096529 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 9.69D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.335696096529 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.311D-04 0.749D-03-0.752D-03-0.181D-02-0.110D-02 0.382D-02 + Coeff-Com: 0.450D-01-0.249D-01-0.232D+00-0.445D+00 0.166D+01 + Coeff: -0.311D-04 0.749D-03-0.752D-03-0.181D-02-0.110D-02 0.382D-02 + Coeff: 0.450D-01-0.249D-01-0.232D+00-0.445D+00 0.166D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=3.30D-06 DE=-1.16D-10 OVMax= 2.09D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.335696096713 Delta-E= -0.000000000185 Rises=F Damp=F + DIIS: error= 9.66D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.335696096713 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 2.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.462D-05-0.606D-03 0.251D-02 0.141D-02-0.483D-02-0.126D-01 + Coeff-Com: -0.811D-01 0.175D+00 0.587D+00 0.377D+00-0.476D+01 0.472D+01 + Coeff: 0.462D-05-0.606D-03 0.251D-02 0.141D-02-0.483D-02-0.126D-01 + Coeff: -0.811D-01 0.175D+00 0.587D+00 0.377D+00-0.476D+01 0.472D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.74D-07 MaxDP=1.08D-05 DE=-1.85D-10 OVMax= 6.83D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.335696097313 Delta-E= -0.000000000600 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.335696097313 IErMin= 7 ErrMin= 9.51D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 2.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 16.88 CofMax= 10.00 Det=-4.46D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 13.76 CofMax= 10.00 Det=-5.13D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.16 CofMax= 10.00 Det=-8.34D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 10.60 CofMax= 10.00 Det=-1.18D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 10.40 CofMax= 10.00 Det=-1.18D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.42 CofMax= 10.00 Det=-1.28D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.38 CofMax= 10.00 Det=-1.30D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.37 CofMax= 10.00 Det=-1.39D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.192D-01 0.215D+00-0.204D+01-0.635D+01 0.919D+01 + Coeff: -0.192D-01 0.215D+00-0.204D+01-0.635D+01 0.919D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=9.54D-05 DE=-6.00D-10 OVMax= 6.06D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.335696102448 Delta-E= -0.000000005135 Rises=F Damp=F + DIIS: error= 8.94D-07 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696102448 IErMin= 6 ErrMin= 8.94D-07 + ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 2.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 34.84 CofMax= 10.00 Det=-8.62D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 31.18 CofMax= 10.00 Det=-1.00D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 30.34 CofMax= 10.00 Det=-1.01D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 20.01 CofMax= 10.00 Det=-1.76D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.151D+01 0.251D+01 + Coeff: -0.151D+01 0.251D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=9.13D-06 MaxDP=1.45D-04 DE=-5.13D-09 OVMax= 9.24D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.335696109629 Delta-E= -0.000000007181 Rises=F Damp=F + DIIS: error= 7.99D-07 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.335696109629 IErMin= 3 ErrMin= 7.99D-07 + ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D+01 0.292D+01 0.284D+01 + Coeff: -0.475D+01 0.292D+01 0.284D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.52D-05 MaxDP=7.18D-04 DE=-7.18D-09 OVMax= 4.58D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.335696133519 Delta-E= -0.000000023891 Rises=F Damp=F + DIIS: error= 1.06D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.335696133519 IErMin= 3 ErrMin= 7.99D-07 + ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.606D+01 0.360D+01 0.365D+01-0.190D+00 + Coeff: -0.606D+01 0.360D+01 0.365D+01-0.190D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.96D-06 MaxDP=7.86D-05 DE=-2.39D-08 OVMax= 5.02D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.335696134943 Delta-E= -0.000000001423 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.335696134943 IErMin= 3 ErrMin= 7.99D-07 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D+01 0.186D+01 0.239D+01 0.281D+01-0.212D+01 + Coeff: -0.394D+01 0.186D+01 0.239D+01 0.281D+01-0.212D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=2.07D-04 DE=-1.42D-09 OVMax= 1.33D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.335696137613 Delta-E= -0.000000002670 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.335696137613 IErMin= 3 ErrMin= 7.99D-07 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D+00 0.115D+00-0.383D-01 0.640D+01-0.676D+01 0.187D+01 + Coeff: -0.588D+00 0.115D+00-0.383D-01 0.640D+01-0.676D+01 0.187D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=2.09D-04 DE=-2.67D-09 OVMax= 1.34D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.335696138703 Delta-E= -0.000000001090 Rises=F Damp=F + DIIS: error= 8.38D-07 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.335696138703 IErMin= 3 ErrMin= 7.99D-07 + ErrMax= 8.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.614D+00 0.286D+00-0.297D-01 0.520D+01-0.563D+01 0.146D+01 + Coeff-Com: 0.328D+00 + Coeff: -0.614D+00 0.286D+00-0.297D-01 0.520D+01-0.563D+01 0.146D+01 + Coeff: 0.328D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=4.59D-06 DE=-1.09D-09 OVMax= 2.88D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.335696138714 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.335696138714 IErMin= 8 ErrMin= 6.23D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D+01 0.939D+00 0.619D+00-0.638D-01-0.942D-01-0.368D+00 + Coeff-Com: -0.413D+00 0.168D+01 + Coeff: -0.130D+01 0.939D+00 0.619D+00-0.638D-01-0.942D-01-0.368D+00 + Coeff: -0.413D+00 0.168D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=1.89D-05 DE=-1.18D-11 OVMax= 1.20D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.335696138733 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.335696138733 IErMin= 9 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 2.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D+00 0.287D+00 0.198D+00-0.674D+00 0.693D+00-0.317D+00 + Coeff-Com: -0.452D+00 0.542D+00 0.108D+01 + Coeff: -0.357D+00 0.287D+00 0.198D+00-0.674D+00 0.693D+00-0.317D+00 + Coeff: -0.452D+00 0.542D+00 0.108D+01 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=4.20D-06 DE=-1.82D-11 OVMax= 2.62D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.335696138735 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.335696138735 IErMin=10 ErrMin= 1.10D-08 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 3.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.269D-01-0.806D-02-0.710D-01 0.950D-01-0.839D-02 + Coeff-Com: -0.947D-01-0.385D-01 0.308D+00 0.814D+00 + Coeff: 0.306D-01-0.269D-01-0.806D-02-0.710D-01 0.950D-01-0.839D-02 + Coeff: -0.947D-01-0.385D-01 0.308D+00 0.814D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.30D-08 MaxDP=1.15D-06 DE=-1.99D-12 OVMax= 7.39D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.335696138734 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.32D-09 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -186.335696138735 IErMin=11 ErrMin= 2.32D-09 + ErrMax= 2.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-15 BMatP= 1.12D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.963D-01-0.735D-01-0.503D-01 0.895D-01-0.826D-01 0.547D-01 + Coeff-Com: 0.366D-01-0.112D+00-0.507D-01 0.389D+00 0.703D+00 + Coeff: 0.963D-01-0.735D-01-0.503D-01 0.895D-01-0.826D-01 0.547D-01 + Coeff: 0.366D-01-0.112D+00-0.507D-01 0.389D+00 0.703D+00 + Gap= 0.065 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.31D-09 MaxDP=1.32D-07 DE= 2.27D-13 OVMax= 8.43D-07 + + SCF Done: E(UB3LYP) = -186.335696139 A.U. after 23 cycles + NFock= 23 Conv=0.83D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7396 S= 0.9105 + = 0.00000000000 + KE= 1.859192021549D+02 PE=-5.595087829867D+02 EE= 1.269563108407D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7396, after 0.7677 + Leave Link 502 at Thu Jul 27 13:02:25 2023, MaxMem= 1879048192 cpu: 17.5 elap: 2.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:25 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:25 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:25 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-9.95987531D-01-1.62176953D-01 4.60882961D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003292300 0.001769556 0.007467752 + 2 8 0.000969528 -0.003275632 0.009042681 + 3 1 -0.003067221 -0.001096113 -0.007859989 + 4 1 -0.001207129 0.002594669 -0.008648180 + 5 7 0.000015247 0.000005206 -0.000006228 + 6 1 -0.000002725 0.000002314 0.000003964 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009042681 RMS 0.004206789 + Leave Link 716 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016230796 RMS 0.004685673 + Search for a saddle point. + Step number 22 out of a maximum of 22 on scan point 3 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 10 11 12 13 14 + 15 16 17 18 19 + 20 21 22 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38852 + R2 0.00837 0.39468 + R3 0.03897 -0.00396 0.35371 + R4 -0.01662 0.00014 0.01718 0.01936 + R5 -0.00469 0.00021 0.00315 -0.00477 0.39488 + A1 0.09066 0.00785 0.00397 0.00171 0.00051 + A2 0.06889 0.00337 0.00506 0.00668 0.00095 + A3 0.00149 -0.00012 0.00582 0.00741 -0.00331 + A4 0.00057 -0.00014 -0.00419 -0.00833 0.00295 + D1 0.01156 -0.00172 -0.01020 -0.00007 -0.00003 + D2 0.00149 -0.00018 -0.00218 0.00147 -0.00024 + D3 0.00050 -0.00010 0.00110 0.00163 -0.00042 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02678 0.19345 + A3 0.00022 0.00440 0.02151 + A4 -0.00064 -0.00060 -0.01028 0.00692 + D1 -0.00549 -0.00979 0.00005 -0.00050 0.03640 + D2 -0.00006 -0.00051 0.00166 -0.00081 -0.00058 + D3 0.00024 0.00050 0.00205 -0.00103 -0.00031 + D2 D3 + D2 0.00014 + D3 0.00022 0.00038 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00027 0.00007 0.00065 0.01183 0.03298 + Eigenvalues --- 0.17235 0.22889 0.34433 0.39458 0.39521 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.83425 -0.40106 0.23525 -0.21181 -0.20536 + A2 R1 R3 A1 R5 + 1 0.01713 -0.01633 0.01462 0.00392 -0.00085 + RFO step: Lambda0=1.518479127D-07 Lambda=-1.80084512D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00319811 RMS(Int)= 0.00011109 + Iteration 2 RMS(Cart)= 0.00005822 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.71D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58367 0.00004 0.00000 -0.00006 -0.00006 2.58361 + R2 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 + R3 1.84075 -0.00016 0.00000 -0.00015 -0.00015 1.84059 + R4 3.65405 0.00001 0.00000 -0.00133 -0.00133 3.65272 + R5 1.96252 0.00000 0.00000 0.00001 0.00001 1.96252 + A1 1.76865 -0.00000 0.00000 0.00001 0.00001 1.76866 + A2 1.82794 0.00000 0.00000 0.00025 0.00025 1.82819 + A3 3.00610 0.00001 0.00000 -0.00153 -0.00153 3.00457 + A4 2.77484 -0.00001 0.00000 -0.00451 -0.00451 2.77033 + D1 -2.64546 -0.01623 0.00000 0.00000 0.00000 -2.64546 + D2 1.31242 -0.00000 0.00000 0.03145 0.03145 1.34387 + D3 -0.27702 -0.00000 0.00000 -0.02066 -0.02066 -0.29768 + Item Value Threshold Converged? + Maximum Force 0.000159 0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.004710 0.001800 NO + RMS Displacement 0.003220 0.001200 NO + Predicted change in Energy=-1.407515D-08 + Optimization stopped. + -- Number of steps exceeded, NStep= 22 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3672 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0296 -DE/DX = 0.0 ! + ! R3 R(2,4) 0.974 -DE/DX = -0.0002 ! + ! R4 R(4,5) 1.9329 -DE/DX = 0.0 ! + ! R5 R(5,6) 1.0385 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 101.3369 -DE/DX = 0.0 ! + ! A2 A(1,2,4) 104.7473 -DE/DX = 0.0 ! + ! A3 A(2,4,5) 172.1494 -DE/DX = 0.0 ! + ! A4 A(4,5,6) 158.7282 -DE/DX = 0.0 ! + ! D1 D(3,1,2,4) -151.5736 -DE/DX = -0.0162 ! + ! D2 D(1,2,4,5) 76.9983 -DE/DX = 0.0 ! + ! D3 D(2,4,5,6) -17.056 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.05705558 RMS(Int)= 0.00464792 + Iteration 2 RMS(Cart)= 0.00396213 RMS(Int)= 0.00000653 + Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.840946 -1.548007 -0.038360 + 2 8 0 -0.693976 -2.219088 -0.359774 + 3 1 0 -2.386764 -2.289360 0.422672 + 4 1 0 0.018259 -1.566446 -0.235451 + 5 7 0 1.403607 -0.316985 0.270415 + 6 1 0 1.966032 0.311039 0.876875 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.367186 0.000000 + 3 H 1.029598 1.866197 0.000000 + 4 H 1.869714 0.974000 2.596126 0.000000 + 5 N 3.483947 2.900860 4.275554 1.932936 0.000000 + 6 H 4.334374 3.873821 5.090699 2.925070 1.038523 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.73D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.375466 -0.566929 -0.096043 + 2 8 0 0.736955 0.637108 0.012570 + 3 1 0 2.141095 -0.451956 0.582680 + 4 1 0 -0.208768 0.426012 -0.086040 + 5 7 0 -2.073629 -0.079566 -0.031966 + 6 1 0 -2.940826 -0.545450 0.298867 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9824255 4.6234791 4.1927881 + Leave Link 202 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3128724337 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999989 -0.004594 0.000647 0.000126 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7395 S= 0.9105 + Leave Link 401 at Thu Jul 27 13:02:26 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330650522749 + DIIS: error= 3.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330650522749 IErMin= 1 ErrMin= 3.44D-03 + ErrMax= 3.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 4.95D-03 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.708 Goal= None Shift= 0.000 + Gap= 0.732 Goal= None Shift= 0.000 + GapD= 0.708 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.37D-04 MaxDP=1.44D-02 OVMax= 3.73D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -186.332906051449 Delta-E= -0.002255528700 Rises=F Damp=F + DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.332906051449 IErMin= 2 ErrMin= 1.23D-03 + ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 4.95D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 + Coeff-Com: -0.793D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.783D-01 0.108D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=3.00D-03 DE=-2.26D-03 OVMax= 1.85D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -186.333093749906 Delta-E= -0.000187698457 Rises=F Damp=F + DIIS: error= 4.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333093749906 IErMin= 3 ErrMin= 4.37D-04 + ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-05 BMatP= 1.95D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 + Coeff-Com: -0.395D-01 0.279D+00 0.760D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.394D-01 0.278D+00 0.761D+00 + Gap= 0.068 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.31D-05 MaxDP=1.66D-03 DE=-1.88D-04 OVMax= 8.01D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.333125496938 Delta-E= -0.000031747032 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333125496938 IErMin= 4 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 5.98D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.669D-02-0.224D+00 0.449D+00 0.768D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.667D-02-0.223D+00 0.448D+00 0.768D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.86D-05 MaxDP=9.99D-04 DE=-3.17D-05 OVMax= 6.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -186.333143604842 Delta-E= -0.000018107904 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333143604842 IErMin= 5 ErrMin= 2.19D-04 + ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 + Coeff-Com: 0.114D-01-0.205D+00 0.173D+00 0.493D+00 0.528D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.113D-01-0.204D+00 0.172D+00 0.492D+00 0.529D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.84D-05 MaxDP=4.25D-04 DE=-1.81D-05 OVMax= 2.78D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -186.333147596901 Delta-E= -0.000003992059 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333147596901 IErMin= 6 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D-02-0.438D-01-0.397D-01 0.700D-02 0.251D+00 0.821D+00 + Coeff: 0.394D-02-0.438D-01-0.397D-01 0.700D-02 0.251D+00 0.821D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=2.59D-04 DE=-3.99D-06 OVMax= 1.76D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333148562776 Delta-E= -0.000000965874 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333148562776 IErMin= 7 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-02 0.392D-01-0.323D-01-0.112D+00-0.656D-01 0.120D+00 + Coeff-Com: 0.105D+01 + Coeff: -0.172D-02 0.392D-01-0.323D-01-0.112D+00-0.656D-01 0.120D+00 + Coeff: 0.105D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.82D-06 MaxDP=1.07D-04 DE=-9.66D-07 OVMax= 6.93D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333148685330 Delta-E= -0.000000122555 Rises=F Damp=F + DIIS: error= 9.75D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333148685330 IErMin= 8 ErrMin= 9.75D-06 + ErrMax= 9.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.888D-03 0.170D-01-0.659D-02-0.411D-01-0.433D-01-0.307D-01 + Coeff-Com: 0.404D+00 0.702D+00 + Coeff: -0.888D-03 0.170D-01-0.659D-02-0.411D-01-0.433D-01-0.307D-01 + Coeff: 0.404D+00 0.702D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=2.88D-05 DE=-1.23D-07 OVMax= 9.96D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333148693731 Delta-E= -0.000000008400 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333148693731 IErMin= 9 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.725D-04 0.306D-03 0.207D-02 0.224D-03-0.713D-02-0.286D-01 + Coeff-Com: -0.614D-02 0.219D+00 0.820D+00 + Coeff: -0.725D-04 0.306D-03 0.207D-02 0.224D-03-0.713D-02-0.286D-01 + Coeff: -0.614D-02 0.219D+00 0.820D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.00D-07 MaxDP=7.78D-06 DE=-8.40D-09 OVMax= 5.23D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333148694677 Delta-E= -0.000000000947 Rises=F Damp=F + DIIS: error= 4.42D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333148694677 IErMin=10 ErrMin= 4.42D-07 + ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-04-0.123D-02 0.876D-03 0.296D-02 0.181D-02-0.314D-02 + Coeff-Com: -0.312D-01-0.907D-02 0.131D+00 0.908D+00 + Coeff: 0.522D-04-0.123D-02 0.876D-03 0.296D-02 0.181D-02-0.314D-02 + Coeff: -0.312D-01-0.907D-02 0.131D+00 0.908D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=1.50D-06 DE=-9.47D-10 OVMax= 8.55D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333148694718 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333148694718 IErMin=11 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 6.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-05 0.205D-03-0.295D-03-0.488D-03 0.224D-03 0.346D-02 + Coeff-Com: 0.479D-02-0.123D-01-0.786D-01-0.155D+00 0.124D+01 + Coeff: -0.359D-05 0.205D-03-0.295D-03-0.488D-03 0.224D-03 0.346D-02 + Coeff: 0.479D-02-0.123D-01-0.786D-01-0.155D+00 0.124D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.24D-08 MaxDP=6.12D-07 DE=-4.10D-11 OVMax= 2.71D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333148694727 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333148694727 IErMin=12 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 6.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D-05 0.658D-04-0.670D-04-0.201D-03-0.224D-04 0.391D-03 + Coeff-Com: 0.128D-02-0.454D-03-0.104D-01-0.557D-01 0.478D-01 0.102D+01 + Coeff: -0.260D-05 0.658D-04-0.670D-04-0.201D-03-0.224D-04 0.391D-03 + Coeff: 0.128D-02-0.454D-03-0.104D-01-0.557D-01 0.478D-01 0.102D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=3.46D-07 DE=-8.78D-12 OVMax= 2.03D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333148694731 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333148694731 IErMin=13 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.652D-07-0.902D-05 0.188D-04 0.137D-04-0.198D-04-0.221D-03 + Coeff-Com: -0.208D-03 0.108D-02 0.554D-02 0.563D-02-0.978D-01 0.104D+00 + Coeff-Com: 0.982D+00 + Coeff: 0.652D-07-0.902D-05 0.188D-04 0.137D-04-0.198D-04-0.221D-03 + Coeff: -0.208D-03 0.108D-02 0.554D-02 0.563D-02-0.978D-01 0.104D+00 + Coeff: 0.982D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.00D-08 MaxDP=3.16D-07 DE=-3.61D-12 OVMax= 2.00D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333148694734 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.333148694734 IErMin=14 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 8.69D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-06-0.314D-05 0.109D-05 0.154D-04 0.535D-05 0.153D-04 + Coeff-Com: -0.481D-04-0.242D-03-0.644D-03 0.385D-02 0.250D-01-0.143D+00 + Coeff-Com: -0.216D+00 0.133D+01 + Coeff: 0.179D-06-0.314D-05 0.109D-05 0.154D-04 0.535D-05 0.153D-04 + Coeff: -0.481D-04-0.242D-03-0.644D-03 0.385D-02 0.250D-01-0.143D+00 + Coeff: -0.216D+00 0.133D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=4.22D-07 DE=-3.30D-12 OVMax= 2.69D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333148694738 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.333148694738 IErMin=15 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 8.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-06 0.568D-05-0.733D-05-0.190D-04 0.326D-05 0.651D-04 + Coeff-Com: 0.830D-04-0.104D-03-0.112D-02-0.540D-02 0.736D-02 0.113D+00 + Coeff-Com: -0.151D+00-0.139D+01 0.243D+01 + Coeff: -0.172D-06 0.568D-05-0.733D-05-0.190D-04 0.326D-05 0.651D-04 + Coeff: 0.830D-04-0.104D-03-0.112D-02-0.540D-02 0.736D-02 0.113D+00 + Coeff: -0.151D+00-0.139D+01 0.243D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=8.73D-07 DE=-4.12D-12 OVMax= 5.57D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333148694746 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.333148694746 IErMin=16 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 8.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.01D-16 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 10.03 CofMax= 10.00 Det=-3.01D-16 + Inversion failed. Reducing to 14 matrices. + Coeff-Com: 0.109D-04-0.453D-04-0.405D-04-0.204D-03-0.983D-04 0.165D-02 + Coeff-Com: 0.643D-02-0.854D-02-0.179D+00 0.718D+00 0.169D+01-0.517D+01 + Coeff-Com: -0.596D+01 0.990D+01 + Coeff: 0.109D-04-0.453D-04-0.405D-04-0.204D-03-0.983D-04 0.165D-02 + Coeff: 0.643D-02-0.854D-02-0.179D+00 0.718D+00 0.169D+01-0.517D+01 + Coeff: -0.596D+01 0.990D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=8.49D-06 DE=-8.44D-12 OVMax= 5.41D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333148694827 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 1.60D-07 at cycle 17 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.333148694827 IErMin=15 ErrMin= 1.60D-07 + ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 8.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 15.78 CofMax= 10.00 Det=-2.25D-16 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 15.97 CofMax= 10.00 Det=-2.28D-16 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 11.87 CofMax= 10.00 Det=-3.32D-16 + Inversion failed. Reducing to 12 matrices. + Coeff-Com: 0.304D-03 0.508D-03-0.680D-03-0.756D-02-0.415D-02 0.830D-02 + Coeff-Com: -0.111D+00 0.108D+01 0.288D+01-0.845D+01-0.395D+01 0.955D+01 + Coeff: 0.304D-03 0.508D-03-0.680D-03-0.756D-02-0.415D-02 0.830D-02 + Coeff: -0.111D+00 0.108D+01 0.288D+01-0.845D+01-0.395D+01 0.955D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=7.49D-05 DE=-8.02D-11 OVMax= 4.78D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333148695402 Delta-E= -0.000000000575 Rises=F Damp=F + DIIS: error= 1.05D-07 at cycle 18 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333148695402 IErMin=13 ErrMin= 1.05D-07 + ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 7.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 15.41 CofMax= 10.00 Det=-3.12D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 15.40 CofMax= 10.00 Det=-3.24D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 15.26 CofMax= 10.00 Det=-3.26D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 15.28 CofMax= 10.00 Det=-3.26D-16 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 15.36 CofMax= 10.00 Det=-3.26D-16 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.23 CofMax= 10.00 Det=-3.27D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.63 CofMax= 10.00 Det=-3.70D-16 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.118D+00 0.130D+01 0.162D+01-0.784D+01 0.474D+01 0.130D+01 + Coeff: -0.118D+00 0.130D+01 0.162D+01-0.784D+01 0.474D+01 0.130D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.92D-06 MaxDP=6.23D-05 DE=-5.75D-10 OVMax= 3.97D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333148695697 Delta-E= -0.000000000295 Rises=F Damp=F + DIIS: error= 5.93D-08 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333148695697 IErMin= 7 ErrMin= 5.93D-08 + ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 4.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.684D+00-0.118D+00 0.817D+01-0.705D+01-0.128D+01 0.106D+01 + Coeff-Com: 0.904D+00 + Coeff: -0.684D+00-0.118D+00 0.817D+01-0.705D+01-0.128D+01 0.106D+01 + Coeff: 0.904D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=5.75D-05 DE=-2.95D-10 OVMax= 3.66D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333148695822 Delta-E= -0.000000000125 Rises=F Damp=F + DIIS: error= 2.13D-08 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333148695822 IErMin= 8 ErrMin= 2.13D-08 + ErrMax= 2.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-14 BMatP= 2.93D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.369D+00-0.391D+00 0.371D+01-0.184D+01-0.129D+01-0.824D-02 + Coeff-Com: 0.267D+00 0.921D+00 + Coeff: -0.369D+00-0.391D+00 0.371D+01-0.184D+01-0.129D+01-0.824D-02 + Coeff: 0.267D+00 0.921D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.71D-07 MaxDP=9.07D-06 DE=-1.25D-10 OVMax= 5.78D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333148695829 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 9.85D-09 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333148695829 IErMin= 9 ErrMin= 9.85D-09 + ErrMax= 9.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 6.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D+00-0.594D-01-0.190D+01 0.111D+01 0.827D+00-0.314D+00 + Coeff-Com: -0.132D+00 0.123D+00 0.111D+01 + Coeff: 0.224D+00-0.594D-01-0.190D+01 0.111D+01 0.827D+00-0.314D+00 + Coeff: -0.132D+00 0.123D+00 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=1.20D-05 DE=-6.96D-12 OVMax= 7.62D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333148695833 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 4.25D-09 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333148695833 IErMin=10 ErrMin= 4.25D-09 + ErrMax= 4.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-15 BMatP= 1.11D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.989D-01 0.473D-01-0.771D+00 0.372D+00 0.326D+00-0.105D+00 + Coeff-Com: -0.569D-01-0.699D-01 0.528D+00 0.631D+00 + Coeff: 0.989D-01 0.473D-01-0.771D+00 0.372D+00 0.326D+00-0.105D+00 + Coeff: -0.569D-01-0.699D-01 0.528D+00 0.631D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.56D-08 MaxDP=1.20D-06 DE=-3.84D-12 OVMax= 7.65D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333148695833 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 4.72D-10 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333148695833 IErMin=11 ErrMin= 4.72D-10 + ErrMax= 4.72D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-17 BMatP= 3.36D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D-01 0.296D-02 0.150D+00-0.113D+00-0.295D-01 0.146D-01 + Coeff-Com: 0.153D-01-0.189D-01-0.510D-01-0.624D-01 0.111D+01 + Coeff: -0.217D-01 0.296D-02 0.150D+00-0.113D+00-0.295D-01 0.146D-01 + Coeff: 0.153D-01-0.189D-01-0.510D-01-0.624D-01 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.21D-09 MaxDP=5.09D-08 DE=-8.53D-14 OVMax= 3.24D-07 + + SCF Done: E(UB3LYP) = -186.333148696 A.U. after 23 cycles + NFock= 23 Conv=0.32D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7392 S= 0.9104 + = 0.00000000000 + KE= 1.859244767981D+02 PE=-5.595417084374D+02 EE= 1.269712105097D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7392, after 0.7676 + Leave Link 502 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 18.7 elap: 2.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.03091621D+00-2.02898941D-01 5.24417656D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003343046 0.003965393 0.009028357 + 2 8 0.002349601 -0.004435200 0.010828902 + 3 1 -0.005036341 -0.002629550 -0.008961964 + 4 1 -0.000582673 0.003071236 -0.010877923 + 5 7 -0.000139011 0.000083377 -0.000059694 + 6 1 0.000065378 -0.000055256 0.000042322 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010877923 RMS 0.005226027 + Leave Link 716 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020166902 RMS 0.005873642 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38852 + R2 0.00837 0.39468 + R3 0.03897 -0.00396 0.35371 + R4 -0.01662 0.00014 0.01718 0.01936 + R5 -0.00469 0.00021 0.00315 -0.00477 0.39488 + A1 0.09066 0.00785 0.00397 0.00171 0.00051 + A2 0.06889 0.00337 0.00506 0.00668 0.00095 + A3 0.00149 -0.00012 0.00582 0.00741 -0.00331 + A4 0.00057 -0.00014 -0.00419 -0.00833 0.00295 + D1 0.01156 -0.00172 -0.01020 -0.00007 -0.00003 + D2 0.00149 -0.00018 -0.00218 0.00147 -0.00024 + D3 0.00050 -0.00010 0.00110 0.00163 -0.00042 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02678 0.19345 + A3 0.00022 0.00440 0.02151 + A4 -0.00064 -0.00060 -0.01028 0.00692 + D1 -0.00549 -0.00979 0.00005 -0.00050 0.03640 + D2 -0.00006 -0.00051 0.00166 -0.00081 -0.00058 + D3 0.00024 0.00050 0.00205 -0.00103 -0.00031 + D2 D3 + D2 0.00014 + D3 0.00022 0.00038 + ITU= 0 + Eigenvalues --- -0.00027 0.00007 0.00065 0.01183 0.03298 + Eigenvalues --- 0.17235 0.22889 0.34433 0.39458 0.39521 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.83425 -0.40106 0.23525 -0.21181 -0.20536 + A2 R1 R3 A1 R5 + 1 0.01713 -0.01633 0.01462 0.00392 -0.00085 + RFO step: Lambda0=1.433602590D-05 Lambda=-3.30977949D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.767 + Iteration 1 RMS(Cart)= 0.01673546 RMS(Int)= 0.01819483 + Iteration 2 RMS(Cart)= 0.00468159 RMS(Int)= 0.00008791 + Iteration 3 RMS(Cart)= 0.00013636 RMS(Int)= 0.00000002 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.62D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58361 0.00209 0.00000 0.00547 0.00547 2.58908 + R2 1.94566 0.00055 0.00000 0.00084 0.00084 1.94650 + R3 1.84059 0.00021 0.00000 -0.00298 -0.00298 1.83762 + R4 3.65272 -0.00004 0.00000 0.01655 0.01655 3.66927 + R5 1.96252 0.00003 0.00000 0.00026 0.00026 1.96278 + A1 1.76866 0.00143 0.00000 0.00198 0.00198 1.77064 + A2 1.82819 0.00072 0.00000 -0.00118 -0.00118 1.82701 + A3 3.00457 -0.00002 0.00000 0.00628 0.00628 3.01086 + A4 2.77033 -0.00001 0.00000 0.03092 0.03092 2.80125 + D1 -2.50583 -0.02017 0.00000 0.00000 -0.00000 -2.50583 + D2 1.34387 0.00005 0.00000 -0.25238 -0.25238 1.09149 + D3 -0.29768 0.00007 0.00000 0.23428 0.23428 -0.06340 + Item Value Threshold Converged? + Maximum Force 0.002092 0.000450 NO + RMS Force 0.000814 0.000300 NO + Maximum Displacement 0.036231 0.001800 NO + RMS Displacement 0.020163 0.001200 NO + Predicted change in Energy=-1.014526D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.834296 -1.541060 -0.024600 + 2 8 0 -0.698483 -2.222387 -0.375088 + 3 1 0 -2.390692 -2.285700 0.419162 + 4 1 0 0.023363 -1.585618 -0.236973 + 5 7 0 1.397567 -0.316393 0.283418 + 6 1 0 1.968752 0.322311 0.870459 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370080 0.000000 + 3 H 1.030044 1.870405 0.000000 + 4 H 1.870289 0.972425 2.597746 0.000000 + 5 N 3.469815 2.908585 4.271709 1.941694 0.000000 + 6 H 4.328562 3.891145 5.100014 2.941282 1.038659 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.41D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.362555 -0.575744 -0.094434 + 2 8 0 0.746331 0.643432 0.010433 + 3 1 0 2.140370 -0.469755 0.572470 + 4 1 0 -0.202569 0.447933 -0.073112 + 5 7 0 -2.070863 -0.078940 -0.027766 + 6 1 0 -2.950295 -0.542843 0.272578 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.1186572 4.6412458 4.1956319 + Leave Link 202 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2566715574 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:29 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999998 -0.000728 -0.000086 0.001582 Ang= -0.20 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7394 S= 0.9105 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.284302691826 + Leave Link 401 at Thu Jul 27 13:02:30 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332761986448 + DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332761986448 IErMin= 1 ErrMin= 1.44D-03 + ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-04 BMatP= 8.15D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.712 Goal= None Shift= 0.000 + Gap= 0.741 Goal= None Shift= 0.000 + GapD= 0.712 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.61D-04 MaxDP=3.02D-03 OVMax= 1.04D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333120969160 Delta-E= -0.000358982712 Rises=F Damp=F + DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333120969160 IErMin= 2 ErrMin= 5.03D-04 + ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 8.15D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 + Coeff-Com: -0.744D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.741D-01 0.107D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.94D-05 MaxDP=7.06D-04 DE=-3.59D-04 OVMax= 4.29D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333138162501 Delta-E= -0.000017193341 Rises=F Damp=F + DIIS: error= 4.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333138162501 IErMin= 3 ErrMin= 4.30D-04 + ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-05 BMatP= 3.43D-05 + IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01 + Coeff-Com: -0.579D-01 0.597D+00 0.461D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.188D-01 0.194D+00 0.825D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.44D-05 MaxDP=8.23D-04 DE=-1.72D-05 OVMax= 3.13D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333133209873 Delta-E= 0.000004952628 Rises=F Damp=F + DIIS: error= 5.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.333138162501 IErMin= 3 ErrMin= 4.30D-04 + ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 3.43D-05 + IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 + Coeff-Com: 0.126D-02-0.113D+00 0.644D+00 0.467D+00 + Coeff-En: 0.000D+00 0.000D+00 0.594D+00 0.406D+00 + Coeff: 0.366D-03-0.328D-01 0.608D+00 0.424D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.19D-05 MaxDP=5.18D-04 DE= 4.95D-06 OVMax= 1.60D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333148536183 Delta-E= -0.000015326310 Rises=F Damp=F + DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333148536183 IErMin= 5 ErrMin= 5.77D-05 + ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 3.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-01-0.167D+00 0.684D-01 0.122D+00 0.966D+00 + Coeff: 0.101D-01-0.167D+00 0.684D-01 0.122D+00 0.966D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.40D-05 MaxDP=1.60D-04 DE=-1.53D-05 OVMax= 1.03D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -186.333149183946 Delta-E= -0.000000647763 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333149183946 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 7.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-02-0.631D-01-0.660D-01-0.116D-01 0.430D+00 0.706D+00 + Coeff: 0.466D-02-0.631D-01-0.660D-01-0.116D-01 0.430D+00 0.706D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.57D-06 MaxDP=4.77D-05 DE=-6.48D-07 OVMax= 2.94D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.333150604147 Delta-E= -0.000001420200 Rises=F Damp=F + DIIS: error= 9.13D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333150604147 IErMin= 1 ErrMin= 9.13D-06 + ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.57D-06 MaxDP=4.77D-05 DE=-1.42D-06 OVMax= 1.05D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333150615295 Delta-E= -0.000000011149 Rises=F Damp=F + DIIS: error= 9.61D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333150615295 IErMin= 1 ErrMin= 9.13D-06 + ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.563D+00 0.437D+00 + Coeff: 0.563D+00 0.437D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.64D-07 MaxDP=1.65D-05 DE=-1.11D-08 OVMax= 4.49D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333150623283 Delta-E= -0.000000007987 Rises=F Damp=F + DIIS: error= 9.09D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333150623283 IErMin= 3 ErrMin= 9.09D-06 + ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00 0.243D+00 0.643D+00 + Coeff: 0.114D+00 0.243D+00 0.643D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.16D-07 MaxDP=1.22D-05 DE=-7.99D-09 OVMax= 7.50D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333150630277 Delta-E= -0.000000006994 Rises=F Damp=F + DIIS: error= 9.16D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333150630277 IErMin= 3 ErrMin= 9.09D-06 + ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 5.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00-0.361D-01 0.341D+00 0.916D+00 + Coeff: -0.221D+00-0.361D-01 0.341D+00 0.916D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=2.06D-05 DE=-6.99D-09 OVMax= 1.30D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333150641455 Delta-E= -0.000000011178 Rises=F Damp=F + DIIS: error= 9.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333150641455 IErMin= 3 ErrMin= 9.09D-06 + ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.448D-01-0.263D-01-0.633D-01 0.199D+00 0.936D+00 + Coeff: -0.448D-01-0.263D-01-0.633D-01 0.199D+00 0.936D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=1.77D-05 DE=-1.12D-08 OVMax= 1.11D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333150650683 Delta-E= -0.000000009229 Rises=F Damp=F + DIIS: error= 9.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333150650683 IErMin= 3 ErrMin= 9.09D-06 + ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.998D-01 0.258D-01-0.108D+00-0.378D+00-0.205D+00 0.156D+01 + Coeff: 0.998D-01 0.258D-01-0.108D+00-0.378D+00-0.205D+00 0.156D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=3.08D-05 DE=-9.23D-09 OVMax= 1.94D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333150666673 Delta-E= -0.000000015989 Rises=F Damp=F + DIIS: error= 9.11D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333150666673 IErMin= 3 ErrMin= 9.09D-06 + ErrMax= 9.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-01 0.139D-01 0.648D-01-0.800D-02-0.440D+00-0.729D+00 + Coeff-Com: 0.209D+01 + Coeff: 0.109D-01 0.139D-01 0.648D-01-0.800D-02-0.440D+00-0.729D+00 + Coeff: 0.209D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=5.29D-05 DE=-1.60D-08 OVMax= 3.32D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333150694003 Delta-E= -0.000000027331 Rises=F Damp=F + DIIS: error= 9.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333150694003 IErMin= 8 ErrMin= 9.08D-06 + ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D+00-0.342D-01 0.285D+00 0.722D+00 0.264D+00-0.380D+01 + Coeff-Com: -0.196D+01 0.570D+01 + Coeff: -0.177D+00-0.342D-01 0.285D+00 0.722D+00 0.264D+00-0.380D+01 + Coeff: -0.196D+01 0.570D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.96D-05 MaxDP=3.17D-04 DE=-2.73D-08 OVMax= 1.99D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333150855687 Delta-E= -0.000000161683 Rises=F Damp=F + DIIS: error= 8.86D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333150855687 IErMin= 9 ErrMin= 8.86D-06 + ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 23.01 CofMax= 10.00 Det=-5.25D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 23.17 CofMax= 10.00 Det=-5.26D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 21.39 CofMax= 10.00 Det=-5.96D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 18.29 CofMax= 10.00 Det=-7.43D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 18.28 CofMax= 10.00 Det=-7.47D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.79 CofMax= 10.00 Det=-1.19D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.40 CofMax= 10.00 Det=-1.60D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.648D+00 0.165D+01 + Coeff: -0.648D+00 0.165D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=2.21D-04 DE=-1.62D-07 OVMax= 1.39D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333150966298 Delta-E= -0.000000110611 Rises=F Damp=F + DIIS: error= 8.74D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333150966298 IErMin= 3 ErrMin= 8.74D-06 + ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 13.88 CofMax= 10.00 Det=-4.71D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.385D+00 0.615D+00 + Coeff: 0.385D+00 0.615D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.31D-06 MaxDP=6.94D-05 DE=-1.11D-07 OVMax= 4.37D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333150931700 Delta-E= 0.000000034598 Rises=F Damp=F + DIIS: error= 8.77D-06 at cycle 11 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.333150966298 IErMin= 2 ErrMin= 8.74D-06 + ErrMax= 8.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D+01-0.192D+00 0.551D+01 + Coeff: -0.432D+01-0.192D+00 0.551D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.06D-05 MaxDP=6.53D-04 DE= 3.46D-08 OVMax= 4.12D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333151251330 Delta-E= -0.000000319630 Rises=F Damp=F + DIIS: error= 8.38D-06 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333151251330 IErMin= 4 ErrMin= 8.38D-06 + ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.805D+01-0.680D+00 0.847D+01 0.126D+01 + Coeff: -0.805D+01-0.680D+00 0.847D+01 0.126D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.38D-05 MaxDP=1.34D-03 DE=-3.20D-07 OVMax= 8.50D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333151860650 Delta-E= -0.000000609320 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333151860650 IErMin= 5 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.894D+01-0.434D+00 0.891D+01 0.119D+01 0.282D+00 + Coeff: -0.894D+01-0.434D+00 0.891D+01 0.119D+01 0.282D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.16D-05 MaxDP=6.61D-04 DE=-6.09D-07 OVMax= 4.22D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333152138185 Delta-E= -0.000000277535 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333152138185 IErMin= 5 ErrMin= 7.48D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D+01 0.299D+00-0.277D+01 0.390D+01 0.494D+01-0.330D+01 + Coeff: -0.207D+01 0.299D+00-0.277D+01 0.390D+01 0.494D+01-0.330D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.04D-05 MaxDP=1.27D-03 DE=-2.78D-07 OVMax= 8.15D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333152618546 Delta-E= -0.000000480361 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333152618546 IErMin= 5 ErrMin= 7.48D-06 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.38 CofMax= 10.00 Det=-7.14D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.46 CofMax= 10.00 Det=-1.21D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.554D+00-0.109D+01-0.330D+01 0.772D+01-0.177D+01 + Coeff: -0.554D+00-0.109D+01-0.330D+01 0.772D+01-0.177D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.42D-04 MaxDP=2.21D-03 DE=-4.80D-07 OVMax= 1.44D-02 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333153320998 Delta-E= -0.000000702452 Rises=F Damp=F + DIIS: error= 3.34D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333153320998 IErMin= 3 ErrMin= 7.48D-06 + ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-08 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.420D+00-0.811D+00-0.326D+01 0.826D+01-0.461D+01 0.184D+01 + Coeff: -0.420D+00-0.811D+00-0.326D+01 0.826D+01-0.461D+01 0.184D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.21D-04 MaxDP=1.86D-03 DE=-7.02D-07 OVMax= 1.22D-02 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333153785028 Delta-E= -0.000000464030 Rises=F Damp=F + DIIS: error= 2.89D-05 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333153785028 IErMin= 3 ErrMin= 7.48D-06 + ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01-0.381D+00-0.206D+01 0.550D+01-0.403D+01 0.107D+01 + Coeff-Com: 0.923D+00 + Coeff: -0.230D-01-0.381D+00-0.206D+01 0.550D+01-0.403D+01 0.107D+01 + Coeff: 0.923D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=3.87D-04 DE=-4.64D-07 OVMax= 2.49D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333153879825 Delta-E= -0.000000094797 Rises=F Damp=F + DIIS: error= 3.84D-06 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333153879825 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.422D-01-0.479D+00-0.863D+00 0.132D+01-0.883D-01-0.630D+00 + Coeff-Com: 0.436D+00 0.135D+01 + Coeff: -0.422D-01-0.479D+00-0.863D+00 0.132D+01-0.883D-01-0.630D+00 + Coeff: 0.436D+00 0.135D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.32D-04 MaxDP=3.50D-03 DE=-9.48D-08 OVMax= 2.35D-02 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333154242999 Delta-E= -0.000000363174 Rises=F Damp=F + DIIS: error= 5.42D-05 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333154242999 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00-0.375D+00-0.260D+00 0.358D-01 0.167D+01-0.161D+01 + Coeff-Com: -0.318D+00 0.174D+01 0.333D+00 + Coeff: -0.221D+00-0.375D+00-0.260D+00 0.358D-01 0.167D+01-0.161D+01 + Coeff: -0.318D+00 0.174D+01 0.333D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=2.66D-05 DE=-3.63D-07 OVMax= 1.19D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333154276394 Delta-E= -0.000000033396 Rises=F Damp=F + DIIS: error= 3.99D-05 at cycle 20 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333154276394 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D+00-0.159D+00 0.400D-01-0.291D+00 0.128D+01-0.841D+00 + Coeff-Com: -0.567D+00 0.998D+00-0.146D+01 0.231D+01 + Coeff: -0.305D+00-0.159D+00 0.400D-01-0.291D+00 0.128D+01-0.841D+00 + Coeff: -0.567D+00 0.998D+00-0.146D+01 0.231D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.41D-05 MaxDP=9.47D-04 DE=-3.34D-08 OVMax= 6.50D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333154312897 Delta-E= -0.000000036502 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 21 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333154312897 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D+00-0.159D+00 0.106D+00-0.521D+00 0.168D+01-0.114D+01 + Coeff-Com: -0.679D+00 0.119D+01-0.133D+01 0.252D+01-0.313D+00 + Coeff: -0.357D+00-0.159D+00 0.106D+00-0.521D+00 0.168D+01-0.114D+01 + Coeff: -0.679D+00 0.119D+01-0.133D+01 0.252D+01-0.313D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=3.59D-05 DE=-3.65D-08 OVMax= 2.30D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333154302425 Delta-E= 0.000000010472 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 22 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -186.333154312897 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-01-0.568D-02 0.313D-01-0.211D+00-0.139D+00 0.658D-01 + Coeff-Com: 0.114D+00 0.160D+00 0.170D+00-0.181D+00 0.716D+01-0.624D+01 + Coeff: 0.785D-01-0.568D-02 0.313D-01-0.211D+00-0.139D+00 0.658D-01 + Coeff: 0.114D+00 0.160D+00 0.170D+00-0.181D+00 0.716D+01-0.624D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.72D-06 MaxDP=1.58D-04 DE= 1.05D-08 OVMax= 9.63D-04 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333154341225 Delta-E= -0.000000038800 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 23 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333154341225 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.510D-01-0.124D-01 0.249D-01-0.161D+00 0.357D+00-0.247D+00 + Coeff-Com: -0.113D+00 0.199D+00-0.116D+00 0.381D+00 0.360D+00-0.758D+00 + Coeff-Com: 0.114D+01 + Coeff: -0.510D-01-0.124D-01 0.249D-01-0.161D+00 0.357D+00-0.247D+00 + Coeff: -0.113D+00 0.199D+00-0.116D+00 0.381D+00 0.360D+00-0.758D+00 + Coeff: 0.114D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=3.62D-05 DE=-3.88D-08 OVMax= 2.29D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333154343449 Delta-E= -0.000000002224 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 24 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.333154343449 IErMin= 8 ErrMin= 3.84D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-01-0.204D-02-0.480D-02 0.102D-01 0.132D+00-0.798D-01 + Coeff-Com: -0.591D-01 0.239D-01-0.891D-01 0.154D+00-0.135D+01 0.966D+00 + Coeff-Com: -0.175D+00 0.151D+01 + Coeff: -0.352D-01-0.204D-02-0.480D-02 0.102D-01 0.132D+00-0.798D-01 + Coeff: -0.591D-01 0.239D-01-0.891D-01 0.154D+00-0.135D+01 0.966D+00 + Coeff: -0.175D+00 0.151D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.12D-07 MaxDP=1.57D-05 DE=-2.22D-09 OVMax= 7.34D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333154344505 Delta-E= -0.000000001056 Rises=F Damp=F + DIIS: error= 7.86D-07 at cycle 25 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.333154344505 IErMin=15 ErrMin= 7.86D-07 + ErrMax= 7.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-02 0.219D-02 0.341D-02-0.661D-02-0.155D-01 0.107D-01 + Coeff-Com: 0.731D-02-0.223D-02 0.828D-02-0.170D-01 0.125D+00-0.638D-01 + Coeff-Com: -0.742D-01-0.120D-01 0.103D+01 + Coeff: 0.331D-02 0.219D-02 0.341D-02-0.661D-02-0.155D-01 0.107D-01 + Coeff: 0.731D-02-0.223D-02 0.828D-02-0.170D-01 0.125D+00-0.638D-01 + Coeff: -0.742D-01-0.120D-01 0.103D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.08D-08 MaxDP=1.79D-06 DE=-1.06D-09 OVMax= 6.71D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333154344520 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 8.98D-08 at cycle 26 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.333154344520 IErMin=16 ErrMin= 8.98D-08 + ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-13 BMatP= 5.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.11D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.220D-03-0.692D-03 0.838D-03-0.552D-03 0.245D-03-0.297D-04 + Coeff-Com: 0.835D-03-0.184D-03 0.293D-03 0.646D-02-0.322D-02-0.274D-02 + Coeff-Com: -0.228D-01 0.868D-02 0.101D+01 + Coeff: -0.220D-03-0.692D-03 0.838D-03-0.552D-03 0.245D-03-0.297D-04 + Coeff: 0.835D-03-0.184D-03 0.293D-03 0.646D-02-0.322D-02-0.274D-02 + Coeff: -0.228D-01 0.868D-02 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.46D-08 MaxDP=5.25D-07 DE=-1.51D-11 OVMax= 3.50D-06 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333154345 A.U. after 33 cycles + NFock= 32 Conv=0.35D-07 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7420 S= 0.9114 + = 0.00000000000 + KE= 1.859208371640D+02 PE=-5.594358299293D+02 EE= 1.269251668634D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7420, after 0.7677 + Leave Link 502 at Thu Jul 27 13:02:33 2023, MaxMem= 1879048192 cpu: 22.8 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333154344520 Grad=3.716D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333154345 a.u. after 1 cycles + Convg = 0.3716D-06 1 Fock formations. + S**2 = 1.7420 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7420 S= 0.9114 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7420, after 0.7677 + Leave Link 508 at Thu Jul 27 13:02:33 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:33 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:33 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.03843468D+00-1.98471492D-01 5.07968455D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004717423 0.003242393 0.008751520 + 2 8 -0.000015007 -0.005262341 0.010946425 + 3 1 -0.004525188 -0.002339107 -0.009191926 + 4 1 -0.000162335 0.004382139 -0.010524953 + 5 7 -0.000015704 0.000013567 0.000069442 + 6 1 0.000000812 -0.000036651 -0.000050508 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010946425 RMS 0.005256353 + Leave Link 716 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020041967 RMS 0.005798384 + Search for a saddle point. + Step number 2 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38855 + R2 0.00837 0.39468 + R3 0.03889 -0.00397 0.35383 + R4 -0.01658 0.00013 0.01701 0.01937 + R5 -0.00469 0.00021 0.00314 -0.00477 0.39488 + A1 0.09067 0.00785 0.00395 0.00170 0.00051 + A2 0.06889 0.00337 0.00507 0.00668 0.00095 + A3 0.00151 -0.00012 0.00575 0.00742 -0.00331 + A4 0.00064 -0.00016 -0.00448 -0.00834 0.00297 + D1 0.01154 -0.00172 -0.01017 -0.00010 -0.00003 + D2 0.00084 -0.00008 0.00031 0.00145 -0.00036 + D3 0.00110 -0.00019 -0.00121 0.00165 -0.00031 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02678 0.19345 + A3 0.00022 0.00440 0.02151 + A4 -0.00066 -0.00060 -0.01028 0.00689 + D1 -0.00549 -0.00979 0.00003 -0.00057 0.03641 + D2 0.00008 -0.00051 0.00162 -0.00066 -0.00000 + D3 0.00011 0.00049 0.00209 -0.00116 -0.00085 + D2 D3 + D2 0.00015 + D3 0.00021 0.00040 + ITU= 0 0 + Eigenvalues --- -0.00028 0.00010 0.00065 0.01183 0.03299 + Eigenvalues --- 0.17235 0.22889 0.34445 0.39458 0.39521 + Eigenvalues --- 0.472611000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.81039 -0.45186 -0.22709 -0.20967 0.20732 + A2 R1 R3 A1 R5 + 1 0.01702 -0.01430 0.00933 0.00295 -0.00042 + RFO step: Lambda0=7.015484731D-07 Lambda=-1.02694079D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.665 + Iteration 1 RMS(Cart)= 0.02429766 RMS(Int)= 0.00161907 + Iteration 2 RMS(Cart)= 0.00236064 RMS(Int)= 0.00000981 + Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.69D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58908 0.00018 0.00000 -0.00011 -0.00011 2.58896 + R2 1.94650 0.00018 0.00000 0.00036 0.00036 1.94686 + R3 1.83762 0.00123 0.00000 0.00263 0.00263 1.84025 + R4 3.66927 -0.00002 0.00000 0.00766 0.00766 3.67693 + R5 1.96278 -0.00005 0.00000 -0.00022 -0.00022 1.96256 + A1 1.77064 0.00040 0.00000 0.00100 0.00100 1.77164 + A2 1.82701 0.00017 0.00000 -0.00027 -0.00027 1.82673 + A3 3.01086 -0.00003 0.00000 0.01297 0.01297 3.02383 + A4 2.80125 0.00006 0.00000 0.04687 0.04687 2.84812 + D1 -2.50583 -0.02004 0.00000 0.00000 0.00000 -2.50583 + D2 1.09149 0.00002 0.00000 -0.02892 -0.02892 1.06257 + D3 -0.06340 0.00001 0.00000 0.07709 0.07709 0.01369 + Item Value Threshold Converged? + Maximum Force 0.001231 0.000450 NO + RMS Force 0.000402 0.000300 NO + Maximum Displacement 0.056886 0.001800 NO + RMS Displacement 0.026483 0.001200 NO + Predicted change in Energy=-4.291569D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.841517 -1.546464 -0.023735 + 2 8 0 -0.701882 -2.220175 -0.376296 + 3 1 0 -2.400178 -2.298156 0.405495 + 4 1 0 0.018452 -1.582899 -0.223600 + 5 7 0 1.392481 -0.309023 0.301013 + 6 1 0 1.998855 0.327870 0.853502 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370020 0.000000 + 3 H 1.030234 1.871226 0.000000 + 4 H 1.871032 0.973817 2.599447 0.000000 + 5 N 3.477853 2.915066 4.283903 1.945747 0.000000 + 6 H 4.362468 3.911383 5.142782 2.955195 1.038540 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.50D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.367409 -0.575249 -0.091488 + 2 8 0 0.748050 0.642807 0.006937 + 3 1 0 2.151314 -0.461039 0.567169 + 4 1 0 -0.202199 0.442814 -0.066197 + 5 7 0 -2.074864 -0.083719 -0.023492 + 6 1 0 -2.981331 -0.511459 0.248391 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3938700 4.6132086 4.1736803 + Leave Link 202 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1888768172 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999998 0.002049 0.000068 0.000044 Ang= 0.23 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7421 S= 0.9114 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.284153120880 + Leave Link 401 at Thu Jul 27 13:02:34 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332727602621 + DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332727602621 IErMin= 1 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 7.56D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.713 Goal= None Shift= 0.000 + Gap= 0.740 Goal= None Shift= 0.000 + GapD= 0.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.53D-04 MaxDP=3.96D-03 OVMax= 1.53D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333107081374 Delta-E= -0.000379478753 Rises=F Damp=F + DIIS: error= 8.83D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333107081374 IErMin= 2 ErrMin= 8.83D-04 + ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 7.56D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 + Coeff-Com: -0.105D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.104D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.87D-05 MaxDP=1.11D-03 DE=-3.79D-04 OVMax= 7.27D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333147390871 Delta-E= -0.000040309497 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333147390871 IErMin= 3 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 3.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: -0.255D-01 0.147D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.254D-01 0.146D-01 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.54D-05 MaxDP=4.11D-04 DE=-4.03D-05 OVMax= 3.14D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333152458412 Delta-E= -0.000005067541 Rises=F Damp=F + DIIS: error= 1.84D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333152458412 IErMin= 4 ErrMin= 1.84D-04 + ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-06 BMatP= 6.87D-06 + IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 + Coeff-Com: 0.782D-02-0.254D+00 0.702D+00 0.544D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.332D-02-0.108D+00 0.298D+00 0.807D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=3.75D-04 DE=-5.07D-06 OVMax= 1.32D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333152724777 Delta-E= -0.000000266365 Rises=F Damp=F + DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333152724777 IErMin= 4 ErrMin= 1.84D-04 + ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 6.87D-06 + IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 + Coeff-Com: 0.103D-01-0.168D+00 0.922D-01 0.631D+00 0.435D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.471D+00 0.529D+00 + Coeff: 0.403D-02-0.655D-01 0.360D-01 0.533D+00 0.492D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=2.40D-04 DE=-2.66D-07 OVMax= 8.26D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.333155121192 Delta-E= -0.000002396415 Rises=F Damp=F + DIIS: error= 5.67D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155121192 IErMin= 6 ErrMin= 5.67D-05 + ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 6.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-02-0.328D-01-0.116D+00 0.141D+00 0.305D+00 0.699D+00 + Coeff: 0.307D-02-0.328D-01-0.116D+00 0.141D+00 0.305D+00 0.699D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=7.37D-05 DE=-2.40D-06 OVMax= 5.40D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.333155834522 Delta-E= -0.000000713330 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333155834522 IErMin= 1 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 8.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=7.37D-05 DE=-7.13D-07 OVMax= 7.22D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333155839977 Delta-E= -0.000000005455 Rises=F Damp=F + DIIS: error= 5.63D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333155839977 IErMin= 2 ErrMin= 5.63D-06 + ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 8.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.452D+00 0.548D+00 + Coeff: 0.452D+00 0.548D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.30D-07 MaxDP=9.11D-06 DE=-5.46D-09 OVMax= 3.56D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333155842699 Delta-E= -0.000000002722 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333155842699 IErMin= 3 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D-01 0.191D+00 0.786D+00 + Coeff: 0.226D-01 0.191D+00 0.786D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.48D-07 MaxDP=7.51D-06 DE=-2.72D-09 OVMax= 5.24D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333155845262 Delta-E= -0.000000002563 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333155845262 IErMin= 4 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00-0.604D-01 0.619D+00 0.591D+00 + Coeff: -0.149D+00-0.604D-01 0.619D+00 0.591D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.46D-07 MaxDP=7.97D-06 DE=-2.56D-09 OVMax= 5.48D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333155847952 Delta-E= -0.000000002690 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155847952 IErMin= 5 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 1.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-01-0.339D-01 0.274D-01 0.113D+00 0.913D+00 + Coeff: -0.194D-01-0.339D-01 0.274D-01 0.113D+00 0.913D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.72D-07 MaxDP=8.61D-06 DE=-2.69D-09 OVMax= 5.81D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333155850702 Delta-E= -0.000000002750 Rises=F Damp=F + DIIS: error= 5.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155850702 IErMin= 6 ErrMin= 5.28D-06 + ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 8.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-01 0.202D-01-0.160D+00-0.192D+00-0.199D+00 0.149D+01 + Coeff: 0.433D-01 0.202D-01-0.160D+00-0.192D+00-0.199D+00 0.149D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.51D-05 DE=-2.75D-09 OVMax= 1.02D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333155855529 Delta-E= -0.000000004827 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155855529 IErMin= 7 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 8.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-01 0.235D-01-0.783D-01-0.123D+00-0.405D+00 0.565D+00 + Coeff-Com: 0.990D+00 + Coeff: 0.278D-01 0.235D-01-0.783D-01-0.123D+00-0.405D+00 0.565D+00 + Coeff: 0.990D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.39D-07 MaxDP=1.41D-05 DE=-4.83D-09 OVMax= 9.52D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333155860028 Delta-E= -0.000000004499 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155860028 IErMin= 8 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 8.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.746D-01-0.192D-01 0.308D+00 0.376D+00 0.137D+00-0.298D+01 + Coeff-Com: 0.388D-01 0.321D+01 + Coeff: -0.746D-01-0.192D-01 0.308D+00 0.376D+00 0.137D+00-0.298D+01 + Coeff: 0.388D-01 0.321D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.15D-06 MaxDP=6.21D-05 DE=-4.50D-09 OVMax= 4.21D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333155879806 Delta-E= -0.000000019779 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155879806 IErMin= 9 ErrMin= 5.21D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 8.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 24.77 CofMax= 10.00 Det=-3.02D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 23.72 CofMax= 10.00 Det=-3.22D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.39 CofMax= 10.00 Det=-6.30D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.89 CofMax= 10.00 Det=-7.04D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.307D+00 0.192D+01-0.643D+01-0.447D+01 0.966D+01 + Coeff: 0.307D+00 0.192D+01-0.643D+01-0.447D+01 0.966D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.80D-05 MaxDP=5.67D-04 DE=-1.98D-08 OVMax= 3.85D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333156053747 Delta-E= -0.000000173941 Rises=F Damp=F + DIIS: error= 4.80D-06 at cycle 10 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333156053747 IErMin= 6 ErrMin= 4.80D-06 + ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 7.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.56 CofMax= 10.00 Det=-8.82D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.148D+01-0.565D+01-0.539D+01 0.950D+01 0.105D+01 + Coeff: 0.148D+01-0.565D+01-0.539D+01 0.950D+01 0.105D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=6.60D-04 DE=-1.74D-07 OVMax= 4.51D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333156240962 Delta-E= -0.000000187215 Rises=F Damp=F + DIIS: error= 4.38D-06 at cycle 11 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333156240962 IErMin= 6 ErrMin= 4.38D-06 + ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 7.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D+01-0.476D+01-0.555D+01 0.855D+01 0.939D+00 0.153D+00 + Coeff: 0.168D+01-0.476D+01-0.555D+01 0.855D+01 0.939D+00 0.153D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=5.00D-05 DE=-1.87D-07 OVMax= 3.43D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333156254497 Delta-E= -0.000000013534 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333156254497 IErMin= 7 ErrMin= 4.35D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 7.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D+01-0.363D+01-0.292D+01 0.858D+01-0.137D+01-0.762D+01 + Coeff-Com: 0.897D+01 + Coeff: -0.102D+01-0.363D+01-0.292D+01 0.858D+01-0.137D+01-0.762D+01 + Coeff: 0.897D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.15D-05 MaxDP=6.12D-04 DE=-1.35D-08 OVMax= 4.21D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333156412061 Delta-E= -0.000000157564 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 13 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333156412061 IErMin= 8 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 7.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 25.60 CofMax= 10.00 Det=-5.62D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 21.97 CofMax= 10.00 Det=-7.03D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 20.32 CofMax= 10.00 Det=-7.79D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 20.26 CofMax= 10.00 Det=-7.79D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.456D+00-0.611D+01 0.511D+01 0.246D+01 + Coeff: -0.456D+00-0.611D+01 0.511D+01 0.246D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.51D-03 DE=-1.58D-07 OVMax= 1.05D-02 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333156736908 Delta-E= -0.000000324848 Rises=F Damp=F + DIIS: error= 6.43D-06 at cycle 14 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333156736908 IErMin= 4 ErrMin= 3.93D-06 + ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 20.93 CofMax= 10.00 Det=-5.46D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.386D+01 0.275D+01 0.215D+01-0.491D-01 + Coeff: -0.386D+01 0.275D+01 0.215D+01-0.491D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.91D-05 MaxDP=7.14D-04 DE=-3.25D-07 OVMax= 4.98D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333156594692 Delta-E= 0.000000142216 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.333156736908 IErMin= 5 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.746D+01 0.274D+01 0.385D+01-0.210D+00 0.208D+01 + Coeff: -0.746D+01 0.274D+01 0.385D+01-0.210D+00 0.208D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=3.69D-03 DE= 1.42D-07 OVMax= 2.61D-02 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157078816 Delta-E= -0.000000484124 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157078816 IErMin= 5 ErrMin= 3.43D-06 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.709D+01 0.236D+01 0.373D+01-0.905D+00 0.283D+01 0.781D-01 + Coeff: -0.709D+01 0.236D+01 0.373D+01-0.905D+00 0.283D+01 0.781D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.78D-06 MaxDP=1.10D-04 DE=-4.84D-07 OVMax= 7.88D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157075685 Delta-E= 0.000000003131 Rises=F Damp=F + DIIS: error= 3.03D-05 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.333157078816 IErMin= 5 ErrMin= 3.43D-06 + ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-08 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 12.30 CofMax= 10.00 Det=-2.79D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.276D+01 0.135D+01-0.442D+01 0.572D+01-0.770D+01 0.881D+01 + Coeff: -0.276D+01 0.135D+01-0.442D+01 0.572D+01-0.770D+01 0.881D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=8.43D-04 DE= 3.13D-09 OVMax= 6.01D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333157027461 Delta-E= 0.000000048224 Rises=F Damp=F + DIIS: error= 9.60D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= -186.333157078816 IErMin= 4 ErrMin= 3.43D-06 + ErrMax= 9.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D+01 0.184D+01 0.295D+01-0.252D+01 0.513D+01-0.651D+01 + Coeff-Com: 0.210D+01 + Coeff: -0.198D+01 0.184D+01 0.295D+01-0.252D+01 0.513D+01-0.651D+01 + Coeff: 0.210D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.37D-04 MaxDP=1.93D-03 DE= 4.82D-08 OVMax= 1.39D-02 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333157116466 Delta-E= -0.000000089005 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 19 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157116466 IErMin= 4 ErrMin= 3.43D-06 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 17.93 CofMax= 10.00 Det=-1.64D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 21.34 CofMax= 10.00 Det=-2.04D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.156D+01-0.124D+01 0.641D+01-0.876D+01 0.205D+01 0.982D+00 + Coeff: 0.156D+01-0.124D+01 0.641D+01-0.876D+01 0.205D+01 0.982D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.68D-05 MaxDP=1.08D-03 DE=-8.90D-08 OVMax= 7.78D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333157100180 Delta-E= 0.000000016286 Rises=F Damp=F + DIIS: error= 9.98D-07 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.333157116466 IErMin= 7 ErrMin= 9.98D-07 + ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+01-0.164D+01 0.501D+01-0.658D+01 0.130D+01 0.543D+00 + Coeff-Com: 0.706D+00 + Coeff: 0.166D+01-0.164D+01 0.501D+01-0.658D+01 0.130D+01 0.543D+00 + Coeff: 0.706D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.15D-05 MaxDP=1.14D-03 DE= 1.63D-08 OVMax= 8.26D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333157140947 Delta-E= -0.000000040767 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157140947 IErMin= 7 ErrMin= 9.98D-07 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-09 BMatP= 1.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.619D-01 0.804D-01-0.226D+00 0.410D+00-0.280D+00-0.632D+00 + Coeff-Com: 0.155D-01 0.170D+01 + Coeff: -0.619D-01 0.804D-01-0.226D+00 0.410D+00-0.280D+00-0.632D+00 + Coeff: 0.155D-01 0.170D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.55D-05 MaxDP=2.21D-04 DE=-4.08D-08 OVMax= 1.57D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333157145487 Delta-E= -0.000000004541 Rises=F Damp=F + DIIS: error= 1.13D-07 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157145487 IErMin= 9 ErrMin= 1.13D-07 + ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-01 0.382D-01-0.185D+00 0.335D+00-0.144D+00-0.242D+00 + Coeff-Com: -0.307D-01 0.477D+00 0.790D+00 + Coeff: -0.381D-01 0.382D-01-0.185D+00 0.335D+00-0.144D+00-0.242D+00 + Coeff: -0.307D-01 0.477D+00 0.790D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=7.05D-05 DE=-4.54D-09 OVMax= 5.18D-04 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333157145570 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 2.81D-07 at cycle 23 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157145570 IErMin= 9 ErrMin= 1.13D-07 + ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-01-0.446D-01 0.234D+00-0.324D+00 0.113D+00 0.146D+00 + Coeff-Com: 0.230D-01-0.384D+00-0.220D+00 0.142D+01 + Coeff: 0.398D-01-0.446D-01 0.234D+00-0.324D+00 0.113D+00 0.146D+00 + Coeff: 0.230D-01-0.384D+00-0.220D+00 0.142D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.67D-07 MaxDP=9.31D-06 DE=-8.28D-11 OVMax= 6.75D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333157145574 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.48D-08 at cycle 24 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157145574 IErMin=11 ErrMin= 1.48D-08 + ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D-02 0.120D-02 0.142D-01-0.167D-01 0.338D-02 0.250D-02 + Coeff-Com: 0.578D-03-0.643D-02-0.190D-01-0.284D-01 0.105D+01 + Coeff: -0.155D-02 0.120D-02 0.142D-01-0.167D-01 0.338D-02 0.250D-02 + Coeff: 0.578D-03-0.643D-02-0.190D-01-0.284D-01 0.105D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.24D-08 MaxDP=8.74D-07 DE=-4.06D-12 OVMax= 6.32D-06 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333157145574 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 25 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157145574 IErMin=11 ErrMin= 1.48D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 1.94D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-02 0.572D-02-0.291D-01 0.413D-01-0.161D-01-0.203D-01 + Coeff-Com: -0.275D-02 0.550D-01 0.265D-01-0.196D+00 0.312D-01 0.111D+01 + Coeff: -0.487D-02 0.572D-02-0.291D-01 0.413D-01-0.161D-01-0.203D-01 + Coeff: -0.275D-02 0.550D-01 0.265D-01-0.196D+00 0.312D-01 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=2.95D-07 DE=-1.42D-13 OVMax= 2.11D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333157145574 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.55D-09 at cycle 26 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333157145574 IErMin=13 ErrMin= 1.55D-09 + ErrMax= 1.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-16 BMatP= 1.94D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-03-0.122D-03-0.325D-02 0.383D-02-0.117D-02-0.121D-02 + Coeff-Com: -0.461D-04 0.374D-02 0.230D-02-0.697D-02-0.561D-01 0.260D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.261D-03-0.122D-03-0.325D-02 0.383D-02-0.117D-02-0.121D-02 + Coeff: -0.461D-04 0.374D-02 0.230D-02-0.697D-02-0.561D-01 0.260D-01 + Coeff: 0.103D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.39D-07 DE=-1.14D-13 OVMax= 1.02D-06 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333157146 A.U. after 33 cycles + NFock= 32 Conv=0.10D-07 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7430 S= 0.9117 + = 0.00000000000 + KE= 1.859181430700D+02 PE=-5.593052077306D+02 EE= 1.268650306979D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7430, after 0.7678 + Leave Link 502 at Thu Jul 27 13:02:37 2023, MaxMem= 1879048192 cpu: 22.8 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333157145574 Grad=2.118D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333157146 a.u. after 1 cycles + Convg = 0.2118D-07 1 Fock formations. + S**2 = 1.7430 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7430 S= 0.9117 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7430, after 0.7678 + Leave Link 508 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.05881640D+00-1.75306516D-01 4.91832427D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004481667 0.003279722 0.008893209 + 2 8 0.001061711 -0.004637968 0.011055431 + 3 1 -0.004270459 -0.002208483 -0.009316626 + 4 1 -0.001241686 0.003625756 -0.010642524 + 5 7 -0.000052274 -0.000081582 0.000011077 + 6 1 0.000021040 0.000022554 -0.000000567 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011055431 RMS 0.005231672 + Leave Link 716 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019999850 RMS 0.005774610 + Search for a saddle point. + Step number 3 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38856 + R2 0.00837 0.39468 + R3 0.03881 -0.00394 0.35434 + R4 -0.01673 0.00014 0.01759 0.01945 + R5 -0.00468 0.00021 0.00310 -0.00480 0.39488 + A1 0.09065 0.00785 0.00403 0.00172 0.00051 + A2 0.06890 0.00337 0.00506 0.00669 0.00095 + A3 0.00128 -0.00010 0.00662 0.00751 -0.00337 + A4 -0.00018 -0.00010 -0.00140 -0.00813 0.00277 + D1 0.01153 -0.00172 -0.01013 -0.00004 -0.00003 + D2 0.00158 -0.00014 -0.00247 0.00126 -0.00019 + D3 -0.00043 -0.00008 0.00456 0.00206 -0.00067 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02678 0.19345 + A3 0.00024 0.00442 0.02161 + A4 -0.00059 -0.00054 -0.01013 0.00673 + D1 -0.00548 -0.00979 0.00013 -0.00020 0.03641 + D2 0.00002 -0.00057 0.00147 -0.00058 -0.00033 + D3 0.00024 0.00062 0.00241 -0.00133 -0.00016 + D2 D3 + D2 0.00011 + D3 0.00027 0.00031 + ITU= 0 0 0 + Eigenvalues --- -0.00033 -0.00008 0.00065 0.01185 0.03298 + Eigenvalues --- 0.17237 0.22895 0.34500 0.39459 0.39521 + Eigenvalues --- 0.472631000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.85342 -0.43300 -0.18948 -0.18777 -0.10952 + R3 A2 R1 A1 R5 + 1 0.02009 0.01754 -0.01733 0.00408 -0.00104 + Eigenvalue 2 is -8.34D-05 should be greater than 0.000000 Eigenvector: + D3 A4 A3 R4 D2 + 1 0.97160 -0.15363 -0.13925 -0.11334 -0.00919 + A2 R3 R1 A1 R2 + 1 0.00498 -0.00458 -0.00392 0.00052 0.00015 + RFO step: Lambda0=9.360483606D-08 Lambda=-8.40198552D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.017 + Iteration 1 RMS(Cart)= 0.03095779 RMS(Int)= 0.00619299 + Iteration 2 RMS(Cart)= 0.00245765 RMS(Int)= 0.00002668 + Iteration 3 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.67D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58896 0.00024 0.00000 -0.00075 -0.00075 2.58821 + R2 1.94686 0.00005 0.00000 0.00003 0.00003 1.94689 + R3 1.84025 -0.00027 0.00000 -0.00092 -0.00092 1.83932 + R4 3.67693 -0.00006 0.00000 -0.02220 -0.02220 3.65473 + R5 1.96256 0.00003 0.00000 0.00003 0.00003 1.96258 + A1 1.77164 0.00012 0.00000 0.00010 0.00010 1.77174 + A2 1.82673 0.00004 0.00000 0.00097 0.00097 1.82771 + A3 3.02383 -0.00005 0.00000 -0.02730 -0.02730 2.99653 + A4 2.84812 0.00003 0.00000 -0.02990 -0.02990 2.81821 + D1 -2.50583 -0.02000 0.00000 0.00000 0.00000 -2.50583 + D2 1.06257 0.00001 0.00000 -0.00193 -0.00193 1.06063 + D3 0.01369 -0.00000 0.00000 0.19111 0.19111 0.20480 + Item Value Threshold Converged? + Maximum Force 0.000275 0.000450 YES + RMS Force 0.000120 0.000300 YES + Maximum Displacement 0.046661 0.001800 NO + RMS Displacement 0.030610 0.001200 NO + Predicted change in Energy=-3.006063D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.834269 -1.545036 -0.034673 + 2 8 0 -0.693259 -2.226085 -0.366534 + 3 1 0 -2.389127 -2.283466 0.421691 + 4 1 0 0.025282 -1.582214 -0.238088 + 5 7 0 1.370789 -0.295224 0.284994 + 6 1 0 1.986795 0.303178 0.868987 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.369622 0.000000 + 3 H 1.030250 1.870979 0.000000 + 4 H 1.871013 0.973329 2.599314 0.000000 + 5 N 3.454940 2.900518 4.255439 1.933998 0.000000 + 6 H 4.339704 3.886692 5.102891 2.937321 1.038555 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.23D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.358623 -0.574895 -0.094183 + 2 8 0 0.744395 0.644757 0.010873 + 3 1 0 2.132404 -0.474074 0.578508 + 4 1 0 -0.205313 0.452041 -0.080147 + 5 7 0 -2.061425 -0.089115 -0.031711 + 6 1 0 -2.962638 -0.487954 0.295917 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.0709202 4.6704632 4.2206187 + Leave Link 202 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.3285738766 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:38 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000116 0.000043 0.000097 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7427 S= 0.9116 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.284528021303 + Leave Link 401 at Thu Jul 27 13:02:39 2023, MaxMem= 1879048192 cpu: 1.9 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332472182330 + DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332472182330 IErMin= 1 ErrMin= 3.32D-03 + ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.713 Goal= None Shift= 0.000 + Gap= 0.740 Goal= None Shift= 0.000 + GapD= 0.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.34D-04 MaxDP=5.90D-03 OVMax= 1.92D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333080980713 Delta-E= -0.000608798383 Rises=F Damp=F + DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333080980713 IErMin= 2 ErrMin= 1.14D-03 + ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 1.25D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 + Coeff-Com: -0.103D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.99D-05 MaxDP=1.38D-03 DE=-6.09D-04 OVMax= 9.00D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333141888121 Delta-E= -0.000060907408 Rises=F Damp=F + DIIS: error= 2.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333141888121 IErMin= 3 ErrMin= 2.77D-04 + ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 + Coeff-Com: -0.211D-02-0.203D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.210D-02-0.203D+00 0.120D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.91D-05 MaxDP=6.86D-04 DE=-6.09D-05 OVMax= 4.54D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333151645237 Delta-E= -0.000009757116 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333151645237 IErMin= 4 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 6.53D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.115D-01-0.234D+00 0.496D+00 0.727D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.115D-01-0.233D+00 0.495D+00 0.727D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=2.02D-04 DE=-9.76D-06 OVMax= 1.49D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333152884379 Delta-E= -0.000001239143 Rises=F Damp=F + DIIS: error= 8.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333152884379 IErMin= 5 ErrMin= 8.61D-05 + ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 3.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.873D-02-0.130D+00 0.973D-01 0.499D+00 0.525D+00 + Coeff: 0.873D-02-0.130D+00 0.973D-01 0.499D+00 0.525D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.95D-06 MaxDP=1.00D-04 DE=-1.24D-06 OVMax= 5.26D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.333154773746 Delta-E= -0.000001889366 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333154773746 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.95D-06 MaxDP=1.00D-04 DE=-1.89D-06 OVMax= 2.02D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333154757347 Delta-E= 0.000000016398 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.333154773746 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D+00 0.360D+00 + Coeff: 0.640D+00 0.360D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=3.52D-05 DE= 1.64D-08 OVMax= 1.09D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333154815029 Delta-E= -0.000000057682 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333154815029 IErMin= 3 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D-01 0.101D+00 0.847D+00 + Coeff: 0.514D-01 0.101D+00 0.847D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.99D-07 MaxDP=1.07D-05 DE=-5.77D-08 OVMax= 5.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333154819467 Delta-E= -0.000000004438 Rises=F Damp=F + DIIS: error= 3.77D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333154819467 IErMin= 4 ErrMin= 3.77D-06 + ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 8.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D+00-0.887D-01 0.478D+00 0.858D+00 + Coeff: -0.247D+00-0.887D-01 0.478D+00 0.858D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.10D-07 MaxDP=9.68D-06 DE=-4.44D-09 OVMax= 5.78D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333154822728 Delta-E= -0.000000003261 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154822728 IErMin= 5 ErrMin= 3.57D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 3.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-01-0.198D-01 0.400D-01 0.207D+00 0.827D+00 + Coeff: -0.540D-01-0.198D-01 0.400D-01 0.207D+00 0.827D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=4.96D-06 DE=-3.26D-09 OVMax= 3.53D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333154823955 Delta-E= -0.000000001227 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333154823955 IErMin= 6 ErrMin= 3.57D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 5.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D-01 0.168D-01-0.115D+00-0.144D+00 0.246D+00 0.952D+00 + Coeff: 0.449D-01 0.168D-01-0.115D+00-0.144D+00 0.246D+00 0.952D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=6.44D-06 DE=-1.23D-09 OVMax= 4.67D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333154825482 Delta-E= -0.000000001527 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333154825482 IErMin= 7 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 4.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-01 0.721D-02-0.394D-01-0.676D-01-0.470D-01 0.291D+00 + Coeff-Com: 0.837D+00 + Coeff: 0.183D-01 0.721D-02-0.394D-01-0.676D-01-0.470D-01 0.291D+00 + Coeff: 0.837D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=5.28D-06 DE=-1.53D-09 OVMax= 3.98D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333154826762 Delta-E= -0.000000001280 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333154826762 IErMin= 8 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 3.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.421D-01-0.150D-01 0.951D-01 0.140D+00-0.615D-01-0.656D+00 + Coeff-Com: -0.595D+00 0.213D+01 + Coeff: -0.421D-01-0.150D-01 0.951D-01 0.140D+00-0.615D-01-0.656D+00 + Coeff: -0.595D+00 0.213D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.67D-07 MaxDP=1.30D-05 DE=-1.28D-09 OVMax= 9.81D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333154829900 Delta-E= -0.000000003138 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333154829900 IErMin= 9 ErrMin= 3.55D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 3.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.899D-03-0.279D-02-0.122D-01 0.106D-01 0.237D+00 0.134D+00 + Coeff-Com: -0.125D+01-0.421D+01 0.609D+01 + Coeff: -0.899D-03-0.279D-02-0.122D-01 0.106D-01 0.237D+00 0.134D+00 + Coeff: -0.125D+01-0.421D+01 0.609D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.41D-06 MaxDP=7.24D-05 DE=-3.14D-09 OVMax= 5.48D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333154847245 Delta-E= -0.000000017345 Rises=F Damp=F + DIIS: error= 3.49D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333154847245 IErMin=10 ErrMin= 3.49D-06 + ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 3.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+00 0.318D-01-0.249D+00-0.331D+00 0.316D+00 0.183D+01 + Coeff-Com: 0.111D+01-0.729D+01 0.178D+01 0.369D+01 + Coeff: 0.100D+00 0.318D-01-0.249D+00-0.331D+00 0.316D+00 0.183D+01 + Coeff: 0.111D+01-0.729D+01 0.178D+01 0.369D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=2.35D-04 DE=-1.73D-08 OVMax= 1.78D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333154901438 Delta-E= -0.000000054193 Rises=F Damp=F + DIIS: error= 3.27D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333154901438 IErMin=11 ErrMin= 3.27D-06 + ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 3.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 18.33 CofMax= 10.00 Det=-7.96D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 15.93 CofMax= 10.00 Det=-1.20D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.29 CofMax= 10.00 Det=-1.37D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 15.12 CofMax= 10.00 Det=-1.42D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 15.44 CofMax= 10.00 Det=-1.44D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.262D+00 0.135D+01 0.658D+01-0.935D+01-0.223D+01 0.493D+01 + Coeff: -0.262D+00 0.135D+01 0.658D+01-0.935D+01-0.223D+01 0.493D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.08D-05 MaxDP=9.52D-04 DE=-5.42D-08 OVMax= 7.18D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333155084461 Delta-E= -0.000000183023 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155084461 IErMin= 7 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 3.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 11.08 CofMax= 10.00 Det=-1.93D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.99 CofMax= 10.00 Det=-1.94D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.665D+01-0.819D+01-0.286D+01 0.556D+01-0.164D+00 + Coeff: 0.665D+01-0.819D+01-0.286D+01 0.556D+01-0.164D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=3.92D-05 DE=-1.83D-07 OVMax= 2.94D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333155078042 Delta-E= 0.000000006418 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.333155084461 IErMin= 5 ErrMin= 2.54D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 3.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.621D+01-0.776D+01-0.267D+01 0.535D+01 0.268D+00-0.399D+00 + Coeff: 0.621D+01-0.776D+01-0.267D+01 0.535D+01 0.268D+00-0.399D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.11D-07 MaxDP=1.24D-05 DE= 6.42D-09 OVMax= 9.24D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333155080074 Delta-E= -0.000000002031 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= -186.333155084461 IErMin= 5 ErrMin= 2.54D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 3.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 23.79 CofMax= 10.00 Det=-2.09D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 19.40 CofMax= 10.00 Det=-3.56D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.75 CofMax= 10.00 Det=-4.14D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 15.30 CofMax= 10.00 Det=-4.15D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 17.53 CofMax= 10.00 Det=-9.39D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.143D+01 0.243D+01 + Coeff: -0.143D+01 0.243D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=2.32D-05 DE=-2.03D-09 OVMax= 1.59D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333155083590 Delta-E= -0.000000003516 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333155083590 IErMin= 3 ErrMin= 2.40D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 5.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.467D+01 0.502D+01 0.651D+00 + Coeff: -0.467D+01 0.502D+01 0.651D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=5.37D-05 DE=-3.52D-09 OVMax= 4.03D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333155092281 Delta-E= -0.000000008691 Rises=F Damp=F + DIIS: error= 2.36D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333155092281 IErMin= 4 ErrMin= 2.36D-06 + ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 4.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D+01 0.274D+01 0.318D+00 0.674D+00 + Coeff: -0.273D+01 0.274D+01 0.318D+00 0.674D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=1.97D-05 DE=-8.69D-09 OVMax= 1.46D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333155095377 Delta-E= -0.000000003096 Rises=F Damp=F + DIIS: error= 2.34D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155095377 IErMin= 5 ErrMin= 2.34D-06 + ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.553D+00 0.532D+00 0.857D-02 0.805D-01 0.932D+00 + Coeff: -0.553D+00 0.532D+00 0.857D-02 0.805D-01 0.932D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.41D-07 MaxDP=1.01D-05 DE=-3.10D-09 OVMax= 7.52D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333155096960 Delta-E= -0.000000001583 Rises=F Damp=F + DIIS: error= 2.33D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155096960 IErMin= 6 ErrMin= 2.33D-06 + ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D+01-0.317D+01-0.484D+00-0.100D+01 0.487D+00 0.202D+01 + Coeff: 0.315D+01-0.317D+01-0.484D+00-0.100D+01 0.487D+00 0.202D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=3.22D-05 DE=-1.58D-09 OVMax= 2.41D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333155101985 Delta-E= -0.000000005025 Rises=F Damp=F + DIIS: error= 2.31D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155101985 IErMin= 7 ErrMin= 2.31D-06 + ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.873D+00 0.933D+00 0.124D+00 0.603D-01-0.177D+01-0.184D+01 + Coeff-Com: 0.437D+01 + Coeff: -0.873D+00 0.933D+00 0.124D+00 0.603D-01-0.177D+01-0.184D+01 + Coeff: 0.437D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.22D-04 DE=-5.03D-09 OVMax= 9.13D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333155120473 Delta-E= -0.000000018488 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155120473 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 26.61 CofMax= 10.00 Det=-4.47D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.134D-01-0.745D-02-0.102D+00 0.132D+01-0.460D+01 0.149D+01 + Coeff-Com: 0.291D+01 + Coeff: -0.134D-01-0.745D-02-0.102D+00 0.132D+01-0.460D+01 0.149D+01 + Coeff: 0.291D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=3.38D-04 DE=-1.85D-08 OVMax= 2.52D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333155166880 Delta-E= -0.000000046407 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155166880 IErMin= 8 ErrMin= 1.89D-06 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 20.65 CofMax= 10.00 Det=-1.52D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.706D-01-0.380D+00 0.274D+01-0.202D+01-0.261D+01 0.137D+01 + Coeff-Com: 0.182D+01 + Coeff: 0.706D-01-0.380D+00 0.274D+01-0.202D+01-0.261D+01 0.137D+01 + Coeff: 0.182D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.79D-05 MaxDP=5.17D-04 DE=-4.64D-08 OVMax= 3.84D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333155224240 Delta-E= -0.000000057360 Rises=F Damp=F + DIIS: error= 1.42D-06 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155224240 IErMin= 8 ErrMin= 1.42D-06 + ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 10.22 CofMax= 10.00 Det=-5.40D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.492D+00 0.245D+01-0.164D+01-0.231D+01 0.133D+01 0.157D+01 + Coeff-Com: 0.906D-01 + Coeff: -0.492D+00 0.245D+01-0.164D+01-0.231D+01 0.133D+01 0.157D+01 + Coeff: 0.906D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.91D-05 DE=-5.74D-08 OVMax= 1.41D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333155222423 Delta-E= 0.000000001817 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -186.333155224240 IErMin= 7 ErrMin= 1.42D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 21.50 CofMax= 10.00 Det=-8.78D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 17.49 CofMax= 10.00 Det=-1.22D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.750D+00-0.458D+00 0.155D+00 0.171D+01-0.327D+01 0.361D+01 + Coeff: -0.750D+00-0.458D+00 0.155D+00 0.171D+01-0.327D+01 0.361D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.43D-04 DE= 1.82D-09 OVMax= 1.06D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333155235570 Delta-E= -0.000000013147 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 24 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155235570 IErMin= 7 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 13.94 CofMax= 10.00 Det=-2.86D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.21 CofMax= 10.00 Det=-3.54D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.97 CofMax= 10.00 Det=-3.73D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.115D+00-0.749D+01 0.692D+01 0.146D+01 + Coeff: 0.115D+00-0.749D+01 0.692D+01 0.146D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.66D-06 MaxDP=1.34D-04 DE=-1.31D-08 OVMax= 9.79D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333155223448 Delta-E= 0.000000012123 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 25 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.333155235570 IErMin= 4 ErrMin= 1.39D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D+01-0.877D+01 0.868D+01 0.164D+01 0.179D+01 + Coeff: -0.234D+01-0.877D+01 0.868D+01 0.164D+01 0.179D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.10D-05 MaxDP=1.25D-03 DE= 1.21D-08 OVMax= 9.22D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333155296374 Delta-E= -0.000000072926 Rises=F Damp=F + DIIS: error= 3.97D-06 at cycle 26 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155296374 IErMin= 4 ErrMin= 1.39D-06 + ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 9.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 16.43 CofMax= 10.00 Det=-1.17D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 20.40 CofMax= 10.00 Det=-1.57D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.279D+00-0.343D-01 0.739D+00 0.166D-01 + Coeff: 0.279D+00-0.343D-01 0.739D+00 0.166D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.95D-05 MaxDP=1.23D-03 DE=-7.29D-08 OVMax= 9.07D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333155225408 Delta-E= 0.000000070966 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 27 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.333155296374 IErMin= 2 ErrMin= 1.39D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 9.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+01-0.499D+00 0.150D+01 0.719D+00 0.120D+01 + Coeff: -0.191D+01-0.499D+00 0.150D+01 0.719D+00 0.120D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.97D-05 MaxDP=8.23D-04 DE= 7.10D-08 OVMax= 6.06D-03 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333155225 A.U. after 33 cycles + NFock= 32 Conv=0.60D-04 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7397 S= 0.9106 + = 0.00000000000 + KE= 1.859192536339D+02 PE=-5.595799384786D+02 EE= 1.269989557427D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7397, after 0.7676 + Leave Link 502 at Thu Jul 27 13:02:42 2023, MaxMem= 1879048192 cpu: 22.2 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333155282896 Grad=5.295D-06 Max rot= 0.0001 deg. + QCNR: CnvC1=5.29D-11 CnvC2=5.29D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=3.00D-07 Max=7.59D-06 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-07 Max=3.02D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.36D-07 Max=1.74D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-07 Max=1.74D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-08 Max=6.90D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.59D-08 Max=2.50D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=7.65D-09 Max=1.22D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.53D-09 Max=3.22D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=7.38D-10 Max=1.28D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.39D-10 Max=3.84D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=6.00D-11 Max=7.04D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-11 Max=1.13D-10 NDo= 1 + Linear equations converged to 5.295D-11 5.295D-10 after 11 iterations. + Angle between quadratic step and gradient= 65.57 degrees. + ILin= 1 X=0.000D+00 Y=-1.863331552829D+02 DE= 0.00D+00 F= -3.57D-08 + ILin= 2 X=1.000D+00 Y=-1.863331553007D+02 DE=-1.78D-08 + Iteration 2 EE= -186.333155300707 Delta-E= -0.000000017810 Grad=5.548D-06 Max rot= 0.0002 deg. + QCNR: CnvC1=5.55D-11 CnvC2=5.55D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=5.41D-08 Max=1.25D-06 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=9.31D-09 Max=1.29D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-08 Max=3.72D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=7.63D-09 Max=1.51D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-09 Max=3.21D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-09 Max=2.68D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-09 Max=1.77D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=4.43D-10 Max=3.95D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-10 Max=2.14D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.42D-11 Max=5.90D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-12 Max=1.06D-10 NDo= 1 + Linear equations converged to 5.548D-11 5.548D-10 after 10 iterations. + Angle between quadratic step and gradient= 74.27 degrees. + ILin= 1 X=0.000D+00 Y=-1.863331553007D+02 DE= 0.00D+00 F= -2.51D-11 + ILin= 2 X=1.000D+00 Y=-1.863331553007D+02 DE=-1.26D-11 + Iteration 3 EE= -186.333155300719 Delta-E= -0.000000000013 Grad=6.112D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333155301 a.u. after 3 cycles + Convg = 0.6112D-07 24 Fock formations. + S**2 = 1.7397 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7397 S= 0.9106 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7397, after 0.7676 + Leave Link 508 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 19.8 elap: 2.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.04599041D+00-1.61329409D-01 5.22860257D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004673042 0.003509335 0.008658947 + 2 8 0.000324058 -0.004900221 0.011068551 + 3 1 -0.004265463 -0.002539438 -0.009183449 + 4 1 -0.000805115 0.004002765 -0.010547462 + 5 7 0.000098935 -0.000082511 0.000009842 + 6 1 -0.000025457 0.000010070 -0.000006429 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011068551 RMS 0.005231717 + Leave Link 716 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019914637 RMS 0.005752250 + Search for a saddle point. + Step number 4 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38859 + R2 0.00837 0.39468 + R3 0.03871 -0.00394 0.35462 + R4 -0.01675 0.00014 0.01770 0.01946 + R5 -0.00468 0.00021 0.00309 -0.00480 0.39488 + A1 0.09065 0.00785 0.00401 0.00172 0.00051 + A2 0.06890 0.00337 0.00506 0.00666 0.00095 + A3 0.00122 -0.00010 0.00687 0.00755 -0.00337 + A4 -0.00015 -0.00010 -0.00150 -0.00814 0.00278 + D1 0.01152 -0.00172 -0.01011 -0.00004 -0.00003 + D2 0.00095 -0.00010 0.00000 0.00143 -0.00032 + D3 0.00072 -0.00011 -0.00030 0.00174 -0.00047 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02678 0.19345 + A3 0.00024 0.00439 0.02168 + A4 -0.00059 -0.00054 -0.01014 0.00674 + D1 -0.00548 -0.00979 0.00014 -0.00021 0.03641 + D2 0.00004 -0.00062 0.00167 -0.00066 -0.00011 + D3 0.00027 0.00097 0.00183 -0.00117 -0.00041 + D2 D3 + D2 0.00016 + D3 0.00019 0.00035 + ITU= 0 0 0 0 + Eigenvalues --- -0.00028 0.00010 0.00064 0.01185 0.03299 + Eigenvalues --- 0.17237 0.22896 0.34525 0.39460 0.39521 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.83337 -0.45114 -0.21759 -0.20518 0.10841 + A2 R1 R3 A1 R5 + 1 0.01766 -0.01594 0.01407 0.00352 -0.00071 + RFO step: Lambda0=1.529786873D-06 Lambda=-5.74475213D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.660 + Iteration 1 RMS(Cart)= 0.02550781 RMS(Int)= 0.00192237 + Iteration 2 RMS(Cart)= 0.00327132 RMS(Int)= 0.00001082 + Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.97D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58821 0.00002 0.00000 0.00129 0.00129 2.58950 + R2 1.94689 0.00005 0.00000 0.00004 0.00004 1.94693 + R3 1.83932 0.00067 0.00000 -0.00027 -0.00027 1.83906 + R4 3.65473 0.00000 0.00000 0.01981 0.01981 3.67453 + R5 1.96258 -0.00001 0.00000 0.00003 0.00003 1.96261 + A1 1.77174 0.00011 0.00000 0.00000 0.00000 1.77175 + A2 1.82771 -0.00003 0.00000 -0.00111 -0.00111 1.82660 + A3 2.99653 0.00006 0.00000 0.02367 0.02367 3.02021 + A4 2.81821 -0.00000 0.00000 0.03745 0.03745 2.85567 + D1 -2.50583 -0.01991 0.00000 0.00000 -0.00000 -2.50583 + D2 1.06063 0.00003 0.00000 -0.01173 -0.01173 1.04890 + D3 0.20480 -0.00002 0.00000 -0.11841 -0.11841 0.08639 + Item Value Threshold Converged? + Maximum Force 0.000668 0.000450 NO + RMS Force 0.000206 0.000300 YES + Maximum Displacement 0.039670 0.001800 NO + RMS Displacement 0.028317 0.001200 NO + Predicted change in Energy=-1.904860D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.841217 -1.546902 -0.025673 + 2 8 0 -0.700510 -2.221116 -0.374892 + 3 1 0 -2.399715 -2.297415 0.405911 + 4 1 0 0.018627 -1.583015 -0.224025 + 5 7 0 1.385775 -0.304568 0.302739 + 6 1 0 2.003251 0.324170 0.852318 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370304 0.000000 + 3 H 1.030269 1.871569 0.000000 + 4 H 1.870740 0.973186 2.599147 0.000000 + 5 N 3.473432 2.912889 4.279254 1.944479 0.000000 + 6 H 4.364827 3.910863 5.143743 2.955436 1.038569 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.79D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.365941 -0.575462 -0.091411 + 2 8 0 0.747676 0.643476 0.006932 + 3 1 0 2.149108 -0.462640 0.568417 + 4 1 0 -0.202050 0.444591 -0.067626 + 5 7 0 -2.072189 -0.086136 -0.023959 + 6 1 0 -2.984728 -0.498573 0.251349 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3399516 4.6219472 4.1804732 + Leave Link 202 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2058291658 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:45 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000571 -0.000014 -0.000021 Ang= 0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7399 S= 0.9107 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.284087053744 + Leave Link 401 at Thu Jul 27 13:02:46 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332620950779 + DIIS: error= 2.65D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332620950779 IErMin= 1 ErrMin= 2.65D-03 + ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-04 BMatP= 9.78D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.713 Goal= None Shift= 0.000 + Gap= 0.741 Goal= None Shift= 0.000 + GapD= 0.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.96D-04 MaxDP=5.31D-03 OVMax= 1.66D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333098714223 Delta-E= -0.000477763444 Rises=F Damp=F + DIIS: error= 9.01D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333098714223 IErMin= 2 ErrMin= 9.01D-04 + ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 9.78D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 + Coeff-Com: -0.989D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.980D-01 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.91D-05 MaxDP=1.30D-03 DE=-4.78D-04 OVMax= 7.84D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333146483155 Delta-E= -0.000047768933 Rises=F Damp=F + DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333146483155 IErMin= 3 ErrMin= 2.14D-04 + ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 4.64D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 + Coeff-Com: -0.206D-01-0.668D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.206D-01-0.667D-02 0.103D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.15D-05 MaxDP=5.38D-04 DE=-4.78D-05 OVMax= 3.51D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333153697287 Delta-E= -0.000007214131 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333153697287 IErMin= 4 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 7.16D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.100D-01-0.242D+00 0.501D+00 0.731D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.100D-01-0.241D+00 0.500D+00 0.731D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.07D-05 MaxDP=2.78D-04 DE=-7.21D-06 OVMax= 1.69D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333155744245 Delta-E= -0.000002046958 Rises=F Damp=F + DIIS: error= 5.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155744245 IErMin= 5 ErrMin= 5.75D-05 + ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 4.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.964D-02-0.155D+00 0.154D+00 0.426D+00 0.566D+00 + Coeff: 0.964D-02-0.155D+00 0.154D+00 0.426D+00 0.566D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.15D-06 MaxDP=8.05D-05 DE=-2.05D-06 OVMax= 5.61D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.333157002213 Delta-E= -0.000001257968 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333157002213 IErMin= 1 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 2.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.15D-06 MaxDP=8.05D-05 DE=-1.26D-06 OVMax= 2.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333156931112 Delta-E= 0.000000071101 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.333157002213 IErMin= 1 ErrMin= 2.98D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-07 BMatP= 2.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D+00 0.342D+00 + Coeff: 0.658D+00 0.342D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=4.92D-05 DE= 7.11D-08 OVMax= 1.73D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333157070538 Delta-E= -0.000000139425 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157070538 IErMin= 3 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 2.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-01 0.757D-01 0.826D+00 + Coeff: 0.984D-01 0.757D-01 0.826D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.67D-07 MaxDP=1.70D-05 DE=-1.39D-07 OVMax= 6.37D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333157074966 Delta-E= -0.000000004429 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157074966 IErMin= 4 ErrMin= 3.28D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 8.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D+00-0.119D+00 0.390D+00 0.956D+00 + Coeff: -0.227D+00-0.119D+00 0.390D+00 0.956D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.99D-07 MaxDP=1.03D-05 DE=-4.43D-09 OVMax= 6.24D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333157077385 Delta-E= -0.000000002419 Rises=F Damp=F + DIIS: error= 8.63D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157077385 IErMin= 5 ErrMin= 8.63D-07 + ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 3.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D-01-0.442D-01 0.540D-01 0.255D+00 0.811D+00 + Coeff: -0.763D-01-0.442D-01 0.540D-01 0.255D+00 0.811D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=2.07D-06 DE=-2.42D-09 OVMax= 1.58D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333157077513 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157077513 IErMin= 6 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-01 0.502D-02-0.475D-01-0.797D-01 0.270D+00 0.838D+00 + Coeff: 0.137D-01 0.502D-02-0.475D-01-0.797D-01 0.270D+00 0.838D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.02D-08 MaxDP=1.04D-06 DE=-1.28D-10 OVMax= 7.30D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333157077544 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 3.32D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157077544 IErMin= 7 ErrMin= 3.32D-07 + ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-12 BMatP= 3.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-01 0.124D-01-0.268D-01-0.905D-01-0.967D-01 0.307D+00 + Coeff-Com: 0.871D+00 + Coeff: 0.241D-01 0.124D-01-0.268D-01-0.905D-01-0.967D-01 0.307D+00 + Coeff: 0.871D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.22D-08 MaxDP=5.93D-07 DE=-3.10D-11 OVMax= 4.07D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333157077560 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 3.37D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157077560 IErMin= 7 ErrMin= 3.32D-07 + ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 9.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02-0.197D-02 0.455D-02 0.131D-01 0.138D-01-0.928D-01 + Coeff-Com: -0.165D+00 0.123D+01 + Coeff: -0.349D-02-0.197D-02 0.455D-02 0.131D-01 0.138D-01-0.928D-01 + Coeff: -0.165D+00 0.123D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.82D-08 MaxDP=6.22D-07 DE=-1.58D-11 OVMax= 4.78D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333157077575 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157077575 IErMin= 7 ErrMin= 3.32D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 3.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.894D-04-0.349D-04 0.289D-03 0.590D-03 0.367D-02-0.305D-02 + Coeff-Com: -0.292D-01-0.223D+00 0.125D+01 + Coeff: -0.894D-04-0.349D-04 0.289D-03 0.590D-03 0.367D-02-0.305D-02 + Coeff: -0.292D-01-0.223D+00 0.125D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.93D-08 MaxDP=6.54D-07 DE=-1.46D-11 OVMax= 5.00D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333157077590 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157077590 IErMin= 7 ErrMin= 3.32D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-02 0.259D-02-0.589D-02-0.188D-01-0.195D-01 0.737D-01 + Coeff-Com: 0.177D+00-0.431D+00-0.623D+00 0.184D+01 + Coeff: 0.494D-02 0.259D-02-0.589D-02-0.188D-01-0.195D-01 0.737D-01 + Coeff: 0.177D+00-0.431D+00-0.623D+00 0.184D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.98D-08 MaxDP=1.06D-06 DE=-1.55D-11 OVMax= 8.09D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333157077615 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 3.35D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157077615 IErMin= 7 ErrMin= 3.32D-07 + ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 3.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-02-0.950D-03 0.276D-02 0.729D-02 0.108D-02-0.873D-01 + Coeff-Com: -0.779D-01 0.196D+01-0.224D+01-0.657D+01 0.801D+01 + Coeff: -0.154D-02-0.950D-03 0.276D-02 0.729D-02 0.108D-02-0.873D-01 + Coeff: -0.779D-01 0.196D+01-0.224D+01-0.657D+01 0.801D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.40D-07 MaxDP=7.22D-06 DE=-2.43D-11 OVMax= 5.47D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157077777 Delta-E= -0.000000000163 Rises=F Damp=F + DIIS: error= 3.30D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157077777 IErMin=12 ErrMin= 3.30D-07 + ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 3.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 28.52 CofMax= 10.00 Det=-5.30D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 15.20 CofMax= 10.00 Det=-1.13D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 15.32 CofMax= 10.00 Det=-1.13D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 15.35 CofMax= 10.00 Det=-1.18D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 13.47 CofMax= 10.00 Det=-1.29D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.48 CofMax= 10.00 Det=-1.29D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.515D-01 0.103D+01-0.940D+00-0.835D+01 0.304D+01 0.627D+01 + Coeff: -0.515D-01 0.103D+01-0.940D+00-0.835D+01 0.304D+01 0.627D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.49D-06 MaxDP=4.67D-05 DE=-1.63D-10 OVMax= 3.54D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157078770 Delta-E= -0.000000000992 Rises=F Damp=F + DIIS: error= 2.95D-07 at cycle 13 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157078770 IErMin= 7 ErrMin= 2.95D-07 + ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 3.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 12.55 CofMax= 10.00 Det=-1.69D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.753D+00 0.176D+01-0.492D+01-0.535D+01 0.843D+01 0.184D+01 + Coeff: -0.753D+00 0.176D+01-0.492D+01-0.535D+01 0.843D+01 0.184D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.26D-06 MaxDP=1.10D-04 DE=-9.92D-10 OVMax= 8.37D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157080670 Delta-E= -0.000000001901 Rises=F Damp=F + DIIS: error= 2.13D-07 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157080670 IErMin= 7 ErrMin= 2.13D-07 + ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 2.82D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 15.64 CofMax= 10.00 Det=-1.77D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.172D+01-0.137D+01-0.823D+01 0.543D+01 0.236D+01 0.109D+01 + Coeff: 0.172D+01-0.137D+01-0.823D+01 0.543D+01 0.236D+01 0.109D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=1.80D-04 DE=-1.90D-09 OVMax= 1.37D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157082436 Delta-E= -0.000000001765 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157082436 IErMin= 7 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D+01-0.151D+01-0.887D+01 0.584D+01 0.253D+01 0.117D+01 + Coeff-Com: -0.724D-01 + Coeff: 0.190D+01-0.151D+01-0.887D+01 0.584D+01 0.253D+01 0.117D+01 + Coeff: -0.724D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.16D-08 MaxDP=6.96D-07 DE=-1.77D-09 OVMax= 5.23D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157082439 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157082439 IErMin= 7 ErrMin= 1.31D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 1.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 12.27 CofMax= 10.00 Det=-2.27D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.63 CofMax= 10.00 Det=-2.51D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.43 CofMax= 10.00 Det=-2.97D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 14.16 CofMax= 10.00 Det=-4.17D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 14.39 CofMax= 10.00 Det=-5.05D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 13.48 CofMax= 10.00 Det=-6.21D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.65 CofMax= 10.00 Det=-1.29D-14 + Coeff-Com: 0.117D+02-0.107D+02 + Coeff: 0.117D+02-0.107D+02 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.92D-07 MaxDP=7.99D-06 DE=-3.30D-12 OVMax= 6.01D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157082397 Delta-E= 0.000000000042 Rises=F Damp=F + DIIS: error= 8.24D-08 at cycle 17 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.333157082439 IErMin= 3 ErrMin= 8.24D-08 + ErrMax= 8.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 1.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.528D+01-0.496D+01 0.682D+00 + Coeff: 0.528D+01-0.496D+01 0.682D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.48D-08 MaxDP=1.01D-06 DE= 4.19D-11 OVMax= 7.59D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157082392 Delta-E= 0.000000000006 Rises=F Damp=F + DIIS: error= 8.31D-08 at cycle 18 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.333157082439 IErMin= 3 ErrMin= 8.24D-08 + ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 3.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D+01-0.226D+01 0.351D+00 0.507D+00 + Coeff: 0.240D+01-0.226D+01 0.351D+00 0.507D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.20D-09 MaxDP=8.57D-08 DE= 5.54D-12 OVMax= 6.26D-07 + + SCF Done: E(UB3LYP) = -186.333157082 A.U. after 23 cycles + NFock= 23 Conv=0.62D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7427 S= 0.9116 + = 0.00000000000 + KE= 1.859185723485D+02 PE=-5.593399960150D+02 EE= 1.268824374183D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7427, after 0.7678 + Leave Link 502 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 14.5 elap: 2.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06093019D+00-1.66798318D-01 4.93606515D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004653569 0.003229647 0.008817182 + 2 8 0.000409063 -0.004942833 0.011017504 + 3 1 -0.004211336 -0.002248490 -0.009312398 + 4 1 -0.000857998 0.004015954 -0.010535337 + 5 7 0.000013132 -0.000068754 0.000026307 + 6 1 -0.000006429 0.000014476 -0.000013258 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011017504 RMS 0.005234440 + Leave Link 716 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019964077 RMS 0.005763987 + Search for a saddle point. + Step number 5 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38862 + R2 0.00836 0.39468 + R3 0.03862 -0.00394 0.35490 + R4 -0.01672 0.00013 0.01749 0.01964 + R5 -0.00467 0.00021 0.00308 -0.00481 0.39488 + A1 0.09064 0.00785 0.00403 0.00170 0.00051 + A2 0.06889 0.00337 0.00508 0.00663 0.00095 + A3 0.00124 -0.00011 0.00669 0.00780 -0.00339 + A4 -0.00016 -0.00011 -0.00185 -0.00795 0.00273 + D1 0.01151 -0.00172 -0.01008 -0.00011 -0.00003 + D2 0.00088 -0.00007 0.00037 0.00128 -0.00033 + D3 0.00059 -0.00009 0.00041 0.00165 -0.00047 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19347 + A3 0.00022 0.00435 0.02201 + A4 -0.00063 -0.00055 -0.00988 0.00632 + D1 -0.00548 -0.00978 0.00007 -0.00033 0.03642 + D2 0.00011 -0.00046 0.00135 -0.00050 0.00009 + D3 0.00030 0.00098 0.00170 -0.00102 -0.00030 + D2 D3 + D2 0.00011 + D3 0.00013 0.00033 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00023 0.00013 0.00061 0.01185 0.03299 + Eigenvalues --- 0.17238 0.22898 0.34549 0.39460 0.39522 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.84966 -0.43146 -0.19264 -0.19007 0.13457 + A2 R1 R3 A1 R5 + 1 0.01533 -0.01435 0.01102 0.00286 -0.00042 + RFO step: Lambda0=3.218419649D-07 Lambda=-8.82355369D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01498531 RMS(Int)= 0.00071307 + Iteration 2 RMS(Cart)= 0.00118297 RMS(Int)= 0.00000218 + Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.22D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58950 -0.00001 0.00000 0.00052 0.00052 2.59002 + R2 1.94693 0.00002 0.00000 0.00004 0.00004 1.94696 + R3 1.83906 0.00034 0.00000 0.00041 0.00041 1.83946 + R4 3.67453 -0.00003 0.00000 0.00979 0.00979 3.68432 + R5 1.96261 -0.00000 0.00000 -0.00003 -0.00003 1.96258 + A1 1.77175 0.00004 0.00000 0.00008 0.00008 1.77183 + A2 1.82660 -0.00000 0.00000 -0.00052 -0.00052 1.82608 + A3 3.02021 -0.00002 0.00000 0.01175 0.01175 3.03196 + A4 2.85567 0.00002 0.00000 0.02419 0.02419 2.87986 + D1 -2.50583 -0.01996 0.00000 0.00000 -0.00000 -2.50583 + D2 1.04890 0.00001 0.00000 -0.01795 -0.01795 1.03095 + D3 0.08639 -0.00001 0.00000 -0.05520 -0.05520 0.03119 + Item Value Threshold Converged? + Maximum Force 0.000337 0.000450 YES + RMS Force 0.000104 0.000300 YES + Maximum Displacement 0.022161 0.001800 NO + RMS Displacement 0.015993 0.001200 NO + Predicted change in Energy=-2.800250D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.844776 -1.548052 -0.020668 + 2 8 0 -0.704368 -2.218231 -0.379576 + 3 1 0 -2.405399 -2.304914 0.396890 + 4 1 0 0.015406 -1.583605 -0.216217 + 5 7 0 1.392046 -0.309081 0.314466 + 6 1 0 2.013302 0.335035 0.841484 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370578 0.000000 + 3 H 1.030288 1.871877 0.000000 + 4 H 1.870770 0.973401 2.599324 0.000000 + 5 N 3.482007 2.919160 4.290773 1.949659 0.000000 + 6 H 4.378823 3.923759 5.166422 2.965046 1.038554 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.88D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.369294 -0.575872 -0.089730 + 2 8 0 0.749528 0.642936 0.004515 + 3 1 0 2.157575 -0.456846 0.562911 + 4 1 0 -0.200509 0.441315 -0.060973 + 5 7 0 -2.077253 -0.085242 -0.019220 + 6 1 0 -2.997576 -0.500157 0.224591 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.4719662 4.5985842 4.1609859 + Leave Link 202 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1451746632 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:48 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:49 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000474 -0.000006 0.000033 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7428 S= 0.9117 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.283878037075 + Leave Link 401 at Thu Jul 27 13:02:49 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332977083868 + DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332977083868 IErMin= 1 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.25D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.715 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + GapD= 0.715 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.70D-04 MaxDP=3.13D-03 OVMax= 9.45D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333136942701 Delta-E= -0.000159858833 Rises=F Damp=F + DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333136942701 IErMin= 2 ErrMin= 4.88D-04 + ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 3.25D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.15D-05 MaxDP=7.73D-04 DE=-1.60D-04 OVMax= 4.47D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333153396852 Delta-E= -0.000016454151 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333153396852 IErMin= 3 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 1.56D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: -0.121D-01-0.109D+00 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.121D-01-0.109D+00 0.112D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=3.44D-04 DE=-1.65D-05 OVMax= 2.14D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333155990212 Delta-E= -0.000002593360 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333155990212 IErMin= 4 ErrMin= 6.08D-05 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-01-0.247D+00 0.463D+00 0.772D+00 + Coeff: 0.123D-01-0.247D+00 0.463D+00 0.772D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=1.62D-04 DE=-2.59D-06 OVMax= 9.07D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333156514684 Delta-E= -0.000000524472 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333156514684 IErMin= 5 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-02-0.111D+00 0.780D-01 0.339D+00 0.686D+00 + Coeff: 0.746D-02-0.111D+00 0.780D-01 0.339D+00 0.686D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=4.00D-05 DE=-5.24D-07 OVMax= 2.60D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.333157303489 Delta-E= -0.000000788805 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333157303489 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 6.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=4.00D-05 DE=-7.89D-07 OVMax= 1.39D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333157276163 Delta-E= 0.000000027327 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.333157303489 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.664D+00 0.336D+00 + Coeff: 0.664D+00 0.336D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=3.02D-05 DE= 2.73D-08 OVMax= 9.54D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333157319304 Delta-E= -0.000000043141 Rises=F Damp=F + DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157319304 IErMin= 3 ErrMin= 1.57D-06 + ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 6.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D+00-0.285D-01 0.117D+01 + Coeff: -0.142D+00-0.285D-01 0.117D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.98D-07 MaxDP=5.18D-06 DE=-4.31D-08 OVMax= 3.46D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333157320162 Delta-E= -0.000000000858 Rises=F Damp=F + DIIS: error= 9.61D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157320162 IErMin= 4 ErrMin= 9.61D-07 + ErrMax= 9.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 1.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00-0.821D-01 0.611D+00 0.691D+00 + Coeff: -0.221D+00-0.821D-01 0.611D+00 0.691D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.37D-07 MaxDP=2.49D-06 DE=-8.58D-10 OVMax= 1.67D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333157320425 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 7.29D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157320425 IErMin= 5 ErrMin= 7.29D-07 + ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 5.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-01 0.573D-02-0.111D+00-0.134D-01 0.110D+01 + Coeff: 0.150D-01 0.573D-02-0.111D+00-0.134D-01 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=1.29D-06 DE=-2.63D-10 OVMax= 9.71D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333157320506 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 7.33D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157320506 IErMin= 5 ErrMin= 7.29D-07 + ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 3.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-01 0.134D-01-0.133D+00-0.102D+00 0.444D+00 0.743D+00 + Coeff: 0.346D-01 0.134D-01-0.133D+00-0.102D+00 0.444D+00 0.743D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.97D-08 MaxDP=1.10D-06 DE=-8.19D-11 OVMax= 7.49D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333157320558 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 7.32D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157320558 IErMin= 5 ErrMin= 7.29D-07 + ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 2.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-03 0.219D-03 0.370D-02-0.605D-02-0.130D+00 0.181D+00 + Coeff-Com: 0.952D+00 + Coeff: -0.378D-03 0.219D-03 0.370D-02-0.605D-02-0.130D+00 0.181D+00 + Coeff: 0.952D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.89D-08 MaxDP=1.19D-06 DE=-5.16D-11 OVMax= 8.93D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333157320617 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 7.32D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157320617 IErMin= 5 ErrMin= 7.29D-07 + ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-01-0.493D-02 0.444D-01 0.365D-01-0.121D+00-0.162D+00 + Coeff-Com: 0.116D+00 0.110D+01 + Coeff: -0.131D-01-0.493D-02 0.444D-01 0.365D-01-0.121D+00-0.162D+00 + Coeff: 0.116D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.39D-06 DE=-5.91D-11 OVMax= 1.06D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333157320686 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 7.30D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157320686 IErMin= 5 ErrMin= 7.29D-07 + ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.573D-02-0.286D-02 0.772D-02 0.165D-01 0.126D+00-0.133D+00 + Coeff-Com: -0.764D+00-0.938D+00 0.269D+01 + Coeff: -0.573D-02-0.286D-02 0.772D-02 0.165D-01 0.126D+00-0.133D+00 + Coeff: -0.764D+00-0.938D+00 0.269D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=4.10D-06 DE=-6.91D-11 OVMax= 3.11D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333157320889 Delta-E= -0.000000000203 Rises=F Damp=F + DIIS: error= 7.27D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157320889 IErMin=10 ErrMin= 7.27D-07 + ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-02-0.929D-03-0.221D-02 0.459D-02 0.729D-01 0.112D-01 + Coeff-Com: -0.178D+00-0.713D+00-0.555D+00 0.236D+01 + Coeff: -0.178D-02-0.929D-03-0.221D-02 0.459D-02 0.729D-01 0.112D-01 + Coeff: -0.178D+00-0.713D+00-0.555D+00 0.236D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.77D-07 MaxDP=7.70D-06 DE=-2.03D-10 OVMax= 5.85D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333157321268 Delta-E= -0.000000000379 Rises=F Damp=F + DIIS: error= 7.22D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157321268 IErMin=11 ErrMin= 7.22D-07 + ErrMax= 7.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 26.61 CofMax= 10.00 Det=-2.81D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 20.08 CofMax= 10.00 Det=-3.15D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 17.72 CofMax= 10.00 Det=-5.08D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.43 CofMax= 10.00 Det=-8.13D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.30 CofMax= 10.00 Det=-8.36D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.525D-02 0.549D+00 0.167D+01-0.439D+01-0.558D+01 0.876D+01 + Coeff: -0.525D-02 0.549D+00 0.167D+01-0.439D+01-0.558D+01 0.876D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.93D-06 MaxDP=6.58D-05 DE=-3.79D-10 OVMax= 5.01D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157324399 Delta-E= -0.000000003132 Rises=F Damp=F + DIIS: error= 6.77D-07 at cycle 12 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157324399 IErMin= 7 ErrMin= 6.77D-07 + ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 25.83 CofMax= 10.00 Det=-4.93D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.70 CofMax= 10.00 Det=-7.51D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.62 CofMax= 10.00 Det=-7.53D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 12.22 CofMax= 10.00 Det=-8.52D-15 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.916D+01 0.799D+01 0.216D+01 + Coeff: -0.916D+01 0.799D+01 0.216D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.48D-04 DE=-3.13D-09 OVMax= 1.13D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157330713 Delta-E= -0.000000006313 Rises=F Damp=F + DIIS: error= 5.77D-07 at cycle 13 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157330713 IErMin= 4 ErrMin= 5.77D-07 + ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D+01-0.385D+00 0.289D+01 0.119D+01 + Coeff: -0.270D+01-0.385D+00 0.289D+01 0.119D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=2.51D-04 DE=-6.31D-09 OVMax= 1.92D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157339166 Delta-E= -0.000000008453 Rises=F Damp=F + DIIS: error= 4.04D-07 at cycle 14 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157339166 IErMin= 5 ErrMin= 4.04D-07 + ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+01-0.296D+00 0.230D+01 0.936D+00 0.237D+00 + Coeff: -0.217D+01-0.296D+00 0.230D+01 0.936D+00 0.237D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=1.27D-05 DE=-8.45D-09 OVMax= 9.72D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157339516 Delta-E= -0.000000000350 Rises=F Damp=F + DIIS: error= 3.96D-07 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157339516 IErMin= 6 ErrMin= 3.96D-07 + ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 1.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D+01 0.395D+00 0.767D+00-0.176D+00-0.552D+01 0.697D+01 + Coeff: -0.144D+01 0.395D+00 0.767D+00-0.176D+00-0.552D+01 0.697D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=3.12D-04 DE=-3.50D-10 OVMax= 2.39D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157345762 Delta-E= -0.000000006246 Rises=F Damp=F + DIIS: error= 4.38D-07 at cycle 16 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157345762 IErMin= 6 ErrMin= 3.96D-07 + ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 8.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 11.51 CofMax= 10.00 Det=-9.49D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.19 CofMax= 10.00 Det=-6.45D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.43 CofMax= 10.00 Det=-6.84D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.12 CofMax= 10.00 Det=-7.57D-14 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.807D+01 0.824D+01 0.836D+00 + Coeff: -0.807D+01 0.824D+01 0.836D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.88D-06 MaxDP=5.12D-05 DE=-6.25D-09 OVMax= 3.93D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157346359 Delta-E= -0.000000000598 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 17 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157346359 IErMin= 4 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 8.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D+01 0.692D+01 0.708D+00 0.531D+00 + Coeff: -0.716D+01 0.692D+01 0.708D+00 0.531D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.41D-04 DE=-5.98D-10 OVMax= 1.08D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157347357 Delta-E= -0.000000000997 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157347357 IErMin= 4 ErrMin= 1.54D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 6.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D+01 0.366D+01 0.572D-01 0.399D+00 0.663D+00 + Coeff: -0.378D+01 0.366D+01 0.572D-01 0.399D+00 0.663D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=4.05D-05 DE=-9.97D-10 OVMax= 3.11D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333157347473 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157347473 IErMin= 6 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 4.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D+01-0.191D+01-0.655D+00-0.119D+00-0.508D+00 0.201D+01 + Coeff: 0.218D+01-0.191D+01-0.655D+00-0.119D+00-0.508D+00 0.201D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=2.10D-05 DE=-1.16D-10 OVMax= 1.59D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333157347502 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157347502 IErMin= 7 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+01-0.123D+01-0.238D+00-0.106D+00-0.359D+00 0.114D+01 + Coeff-Com: 0.433D+00 + Coeff: 0.135D+01-0.123D+01-0.238D+00-0.106D+00-0.359D+00 0.114D+01 + Coeff: 0.433D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.55D-07 MaxDP=8.67D-06 DE=-2.94D-11 OVMax= 6.65D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333157347493 Delta-E= 0.000000000009 Rises=F Damp=F + DIIS: error= 5.94D-08 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -186.333157347502 IErMin= 8 ErrMin= 5.94D-08 + ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D+00 0.440D+00 0.340D+00 0.241D-01 0.646D+00-0.115D+01 + Coeff-Com: -0.915D+00 0.229D+01 + Coeff: -0.680D+00 0.440D+00 0.340D+00 0.241D-01 0.646D+00-0.115D+01 + Coeff: -0.915D+00 0.229D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=2.61D-05 DE= 9.38D-12 OVMax= 1.99D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333157347511 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157347511 IErMin= 8 ErrMin= 5.94D-08 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 5.10D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-02-0.900D-01 0.110D+00-0.259D-01 0.184D+00-0.406D+00 + Coeff-Com: -0.309D+00 0.119D+01 0.345D+00 + Coeff: 0.340D-02-0.900D-01 0.110D+00-0.259D-01 0.184D+00-0.406D+00 + Coeff: -0.309D+00 0.119D+01 0.345D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=1.86D-06 DE=-1.86D-11 OVMax= 1.37D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333157347511 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.45D-08 at cycle 23 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -186.333157347511 IErMin=10 ErrMin= 3.45D-08 + ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 5.10D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.132D+00 0.389D-01 0.753D-02 0.373D-01-0.101D+00 + Coeff-Com: -0.563D-01 0.153D+00-0.452D+00 0.139D+01 + Coeff: -0.153D+00 0.132D+00 0.389D-01 0.753D-02 0.373D-01-0.101D+00 + Coeff: -0.563D-01 0.153D+00-0.452D+00 0.139D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=3.04D-07 DE= 5.68D-14 OVMax= 2.11D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333157347511 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.47D-09 at cycle 24 NSaved= 11. + NSaved=11 IEnMin= 9 EnMin= -186.333157347511 IErMin=11 ErrMin= 9.47D-09 + ErrMax= 9.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-15 BMatP= 1.24D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-01 0.666D-01 0.416D-02 0.647D-02-0.193D-02 0.748D-02 + Coeff-Com: 0.224D-02-0.817D-01-0.222D+00 0.171D+00 0.111D+01 + Coeff: -0.654D-01 0.666D-01 0.416D-02 0.647D-02-0.193D-02 0.748D-02 + Coeff: 0.224D-02-0.817D-01-0.222D+00 0.171D+00 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.29D-09 MaxDP=8.03D-08 DE= 5.68D-14 OVMax= 5.33D-07 + + SCF Done: E(UB3LYP) = -186.333157348 A.U. after 29 cycles + NFock= 29 Conv=0.53D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7441 S= 0.9121 + = 0.00000000000 + KE= 1.859178362271D+02 PE=-5.592216820222D+02 EE= 1.268255137844D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7441, after 0.7679 + Leave Link 502 at Thu Jul 27 13:02:51 2023, MaxMem= 1879048192 cpu: 18.5 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:51 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06950892D+00-1.66568893D-01 4.75820421D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004615517 0.003096439 0.008904115 + 2 8 0.000665641 -0.004852025 0.011005353 + 3 1 -0.004170773 -0.002083391 -0.009377072 + 4 1 -0.001085661 0.003888041 -0.010543489 + 5 7 -0.000032524 -0.000073481 0.000015491 + 6 1 0.000007801 0.000024417 -0.000004398 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011005353 RMS 0.005230310 + Leave Link 716 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019978108 RMS 0.005767278 + Search for a saddle point. + Step number 6 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38866 + R2 0.00836 0.39468 + R3 0.03852 -0.00393 0.35524 + R4 -0.01665 0.00013 0.01760 0.02030 + R5 -0.00468 0.00021 0.00306 -0.00492 0.39489 + A1 0.09064 0.00785 0.00404 0.00173 0.00050 + A2 0.06888 0.00337 0.00510 0.00666 0.00095 + A3 0.00130 -0.00011 0.00693 0.00858 -0.00352 + A4 -0.00000 -0.00014 -0.00191 -0.00691 0.00237 + D1 0.01149 -0.00172 -0.01005 -0.00017 -0.00004 + D2 0.00049 -0.00002 0.00120 0.00020 -0.00006 + D3 0.00084 -0.00013 -0.00137 0.00190 -0.00044 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19346 + A3 0.00026 0.00439 0.02292 + A4 -0.00057 -0.00031 -0.00870 0.00479 + D1 -0.00548 -0.00977 0.00000 -0.00059 0.03643 + D2 0.00010 -0.00055 0.00002 0.00023 0.00050 + D3 0.00020 0.00090 0.00209 -0.00104 -0.00059 + D2 D3 + D2 0.00001 + D3 -0.00000 0.00035 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.00012 0.00005 0.00061 0.01185 0.03290 + Eigenvalues --- 0.17240 0.22901 0.34584 0.39461 0.39522 + Eigenvalues --- 0.472631000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.89338 -0.37592 0.18031 -0.11802 -0.11791 + A2 R1 R3 A1 R2 + 1 0.01068 -0.00884 0.00458 0.00139 0.00009 + RFO step: Lambda0=1.051837613D-09 Lambda=-1.88692048D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00135597 RMS(Int)= 0.00002123 + Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.67D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59002 0.00000 0.00000 0.00008 0.00008 2.59010 + R2 1.94696 -0.00000 0.00000 -0.00001 -0.00001 1.94695 + R3 1.83946 -0.00009 0.00000 -0.00037 -0.00037 1.83909 + R4 3.68432 -0.00005 0.00000 0.00003 0.00003 3.68436 + R5 1.96258 0.00002 0.00000 0.00003 0.00003 1.96261 + A1 1.77183 -0.00001 0.00000 -0.00004 -0.00004 1.77179 + A2 1.82608 -0.00001 0.00000 0.00005 0.00005 1.82613 + A3 3.03196 -0.00005 0.00000 -0.00023 -0.00023 3.03172 + A4 2.87986 0.00002 0.00000 -0.00077 -0.00077 2.87909 + D1 -2.50583 -0.01998 0.00000 0.00000 -0.00000 -2.50583 + D2 1.03095 -0.00000 0.00000 0.00771 0.00771 1.03866 + D3 0.03119 -0.00001 0.00000 -0.02333 -0.02333 0.00786 + Item Value Threshold Converged? + Maximum Force 0.000086 0.000450 YES + RMS Force 0.000035 0.000300 YES + Maximum Displacement 0.002667 0.001800 NO + RMS Displacement 0.001355 0.001200 NO + Predicted change in Energy=-9.381988D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.844700 -1.547832 -0.020452 + 2 8 0 -0.704389 -2.218027 -0.379809 + 3 1 0 -2.405179 -2.304748 0.397186 + 4 1 0 0.015345 -1.583603 -0.216653 + 5 7 0 1.393144 -0.310493 0.314479 + 6 1 0 2.011991 0.335857 0.841626 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370623 0.000000 + 3 H 1.030281 1.871878 0.000000 + 4 H 1.870707 0.973206 2.599190 0.000000 + 5 N 3.482359 2.918967 4.290822 1.949677 0.000000 + 6 H 4.377845 3.923384 5.165434 2.964941 1.038567 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.26D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.369463 -0.575827 -0.089813 + 2 8 0 0.749359 0.642851 0.004538 + 3 1 0 2.157479 -0.456742 0.563125 + 4 1 0 -0.200430 0.441114 -0.061301 + 5 7 0 -2.077371 -0.084759 -0.018970 + 6 1 0 -2.996561 -0.503075 0.223358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.4761216 4.5984742 4.1609254 + Leave Link 202 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1456067167 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000100 -0.000001 -0.000028 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7441 S= 0.9121 + Leave Link 401 at Thu Jul 27 13:02:52 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.333155492349 + DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333155492349 IErMin= 1 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.48D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.715 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=2.89D-04 OVMax= 8.62D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -186.333157246425 Delta-E= -0.000001754076 Rises=F Damp=F + DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333157246425 IErMin= 2 ErrMin= 4.34D-05 + ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 3.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D+00 0.111D+01 + Coeff: -0.105D+00 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=7.80D-05 DE=-1.75D-06 OVMax= 4.09D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -186.333157427831 Delta-E= -0.000000181406 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157427831 IErMin= 3 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.526D-01 0.316D+00 0.737D+00 + Coeff: -0.526D-01 0.316D+00 0.737D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=2.79D-05 DE=-1.81D-07 OVMax= 1.29D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.333157447037 Delta-E= -0.000000019206 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157447037 IErMin= 3 ErrMin= 1.39D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 6.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.859D-02-0.271D+00 0.620D+00 0.642D+00 + Coeff: 0.859D-02-0.271D+00 0.620D+00 0.642D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=2.05D-05 DE=-1.92D-08 OVMax= 1.22D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.333157468725 Delta-E= -0.000000021688 Rises=F Damp=F + DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157468725 IErMin= 5 ErrMin= 2.99D-06 + ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 6.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.993D-02-0.153D+00 0.130D+00 0.222D+00 0.791D+00 + Coeff: 0.993D-02-0.153D+00 0.130D+00 0.222D+00 0.791D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=6.51D-06 DE=-2.17D-08 OVMax= 4.18D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -186.333157470064 Delta-E= -0.000000001338 Rises=F Damp=F + DIIS: error= 6.74D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157470064 IErMin= 6 ErrMin= 6.74D-07 + ErrMax= 6.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 2.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-02-0.313D-01-0.671D-02 0.153D-01 0.255D+00 0.764D+00 + Coeff: 0.306D-02-0.313D-01-0.671D-02 0.153D-01 0.255D+00 0.764D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=2.31D-06 DE=-1.34D-09 OVMax= 1.23D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333157470201 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157470201 IErMin= 7 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-11 BMatP= 3.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-02 0.266D-01-0.228D-01-0.431D-01-0.148D+00 0.285D+00 + Coeff-Com: 0.904D+00 + Coeff: -0.138D-02 0.266D-01-0.228D-01-0.431D-01-0.148D+00 0.285D+00 + Coeff: 0.904D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.56D-08 MaxDP=1.03D-06 DE=-1.38D-10 OVMax= 4.79D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333157470243 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 3.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157470243 IErMin= 8 ErrMin= 3.73D-07 + ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 8.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-03 0.973D-03 0.899D-03-0.168D-02-0.175D-01-0.167D-01 + Coeff-Com: 0.323D-01 0.100D+01 + Coeff: -0.103D-03 0.973D-03 0.899D-03-0.168D-02-0.175D-01-0.167D-01 + Coeff: 0.323D-01 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.39D-08 MaxDP=5.93D-07 DE=-4.16D-11 OVMax= 4.22D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333157470257 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 3.70D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157470257 IErMin= 9 ErrMin= 3.70D-07 + ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 4.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-04-0.128D-02 0.154D-02 0.191D-02 0.280D-02-0.198D-01 + Coeff-Com: -0.433D-01 0.233D+00 0.825D+00 + Coeff: 0.475D-04-0.128D-02 0.154D-02 0.191D-02 0.280D-02-0.198D-01 + Coeff: -0.433D-01 0.233D+00 0.825D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.56D-08 MaxDP=4.75D-07 DE=-1.44D-11 OVMax= 3.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333157470269 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.69D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157470269 IErMin=10 ErrMin= 3.69D-07 + ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 4.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-04-0.246D-03 0.764D-04 0.337D-03 0.285D-02 0.215D-02 + Coeff-Com: -0.831D-02-0.125D+00-0.264D-01 0.115D+01 + Coeff: 0.184D-04-0.246D-03 0.764D-04 0.337D-03 0.285D-02 0.215D-02 + Coeff: -0.831D-02-0.125D+00-0.264D-01 0.115D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.06D-08 MaxDP=6.72D-07 DE=-1.19D-11 OVMax= 5.12D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333157470286 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 3.68D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157470286 IErMin=11 ErrMin= 3.68D-07 + ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 3.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-04 0.643D-03-0.888D-03-0.982D-03-0.949D-04 0.126D-01 + Coeff-Com: 0.221D-01-0.181D+00-0.539D+00 0.327D+00 0.136D+01 + Coeff: -0.210D-04 0.643D-03-0.888D-03-0.982D-03-0.949D-04 0.126D-01 + Coeff: 0.221D-01-0.181D+00-0.539D+00 0.327D+00 0.136D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.67D-08 MaxDP=1.14D-06 DE=-1.71D-11 OVMax= 8.79D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333157470315 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 3.68D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157470315 IErMin=12 ErrMin= 3.68D-07 + ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 3.94D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.957D-05-0.104D-03 0.722D-04 0.322D-03-0.147D-02-0.971D-02 + Coeff-Com: -0.153D-02 0.171D+00 0.269D+00-0.170D+01-0.935D+00 0.321D+01 + Coeff: -0.957D-05-0.104D-03 0.722D-04 0.322D-03-0.147D-02-0.971D-02 + Coeff: -0.153D-02 0.171D+00 0.269D+00-0.170D+01-0.935D+00 0.321D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=3.62D-06 DE=-2.88D-11 OVMax= 2.79D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333157470406 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.65D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333157470406 IErMin=13 ErrMin= 3.65D-07 + ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 3.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-03-0.431D-02 0.533D-02 0.772D-02 0.542D-02-0.701D-01 + Coeff-Com: -0.129D+00 0.785D+00 0.337D+01 0.441D+00-0.916D+01-0.306D+01 + Coeff-Com: 0.880D+01 + Coeff: 0.159D-03-0.431D-02 0.533D-02 0.772D-02 0.542D-02-0.701D-01 + Coeff: -0.129D+00 0.785D+00 0.337D+01 0.441D+00-0.916D+01-0.306D+01 + Coeff: 0.880D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=2.91D-05 DE=-9.14D-11 OVMax= 2.25D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333157471120 Delta-E= -0.000000000714 Rises=F Damp=F + DIIS: error= 3.46D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.333157471120 IErMin=14 ErrMin= 3.46D-07 + ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 3.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 14 BigCof= 33.80 CofMax= 10.00 Det=-1.03D-15 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 33.33 CofMax= 10.00 Det=-1.04D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 32.73 CofMax= 10.00 Det=-1.07D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 32.47 CofMax= 10.00 Det=-1.07D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 30.23 CofMax= 10.00 Det=-1.12D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 28.83 CofMax= 10.00 Det=-1.26D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 18.53 CofMax= 10.00 Det=-1.75D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.51 CofMax= 10.00 Det=-2.27D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.39 CofMax= 10.00 Det=-2.30D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.29 CofMax= 10.00 Det=-2.34D-15 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.228D+01-0.489D+01-0.114D+01 0.474D+01 + Coeff: 0.228D+01-0.489D+01-0.114D+01 0.474D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.84D-06 MaxDP=1.16D-04 DE=-7.14D-10 OVMax= 8.97D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333157473571 Delta-E= -0.000000002451 Rises=F Damp=F + DIIS: error= 2.68D-07 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157473571 IErMin= 5 ErrMin= 2.68D-07 + ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 3.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D+01-0.506D+01-0.324D+01 0.491D+01 0.115D+01 + Coeff: 0.324D+01-0.506D+01-0.324D+01 0.491D+01 0.115D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.27D-05 MaxDP=1.68D-04 DE=-2.45D-09 OVMax= 1.29D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333157475992 Delta-E= -0.000000002420 Rises=F Damp=F + DIIS: error= 1.56D-07 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157475992 IErMin= 6 ErrMin= 1.56D-07 + ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 2.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D+01-0.898D+00-0.574D+01 0.310D+01 0.105D+01 0.427D+00 + Coeff: 0.306D+01-0.898D+00-0.574D+01 0.310D+01 0.105D+01 0.427D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.01D-06 MaxDP=5.29D-05 DE=-2.42D-09 OVMax= 4.06D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157476481 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157476481 IErMin= 7 ErrMin= 1.36D-07 + ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 2.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D+00-0.240D+00-0.165D+01 0.236D+01 0.280D+00-0.682D+00 + Coeff-Com: 0.131D+01 + Coeff: -0.374D+00-0.240D+00-0.165D+01 0.236D+01 0.280D+00-0.682D+00 + Coeff: 0.131D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.63D-07 MaxDP=1.14D-05 DE=-4.89D-10 OVMax= 8.75D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157476569 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.11D-07 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157476569 IErMin= 8 ErrMin= 1.11D-07 + ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-13 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+01-0.238D+01 0.804D+00 0.599D+00-0.458D+00-0.161D+01 + Coeff-Com: 0.786D+00 0.211D+01 + Coeff: 0.116D+01-0.238D+01 0.804D+00 0.599D+00-0.458D+00-0.161D+01 + Coeff: 0.786D+00 0.211D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.56D-04 DE=-8.88D-11 OVMax= 1.20D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157477171 Delta-E= -0.000000000602 Rises=F Damp=F + DIIS: error= 7.25D-08 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157477171 IErMin= 9 ErrMin= 7.25D-08 + ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-13 BMatP= 9.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D+00-0.137D+01 0.140D+01 0.508D+00-0.415D+00-0.111D+01 + Coeff-Com: 0.187D+00 0.153D+01 0.519D+00 + Coeff: -0.247D+00-0.137D+01 0.140D+01 0.508D+00-0.415D+00-0.111D+01 + Coeff: 0.187D+00 0.153D+01 0.519D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=2.51D-06 DE=-6.02D-10 OVMax= 1.88D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157477172 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.20D-08 at cycle 20 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157477172 IErMin=10 ErrMin= 2.20D-08 + ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-14 BMatP= 6.04D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D+00-0.564D+00-0.594D+00 0.301D+00 0.648D-01-0.191D-01 + Coeff-Com: -0.120D+00 0.214D+00-0.336D+00 0.125D+01 + Coeff: 0.802D+00-0.564D+00-0.594D+00 0.301D+00 0.648D-01-0.191D-01 + Coeff: -0.120D+00 0.214D+00-0.336D+00 0.125D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.84D-06 DE=-6.82D-13 OVMax= 2.17D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157477172 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.99D-08 at cycle 21 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157477172 IErMin=11 ErrMin= 1.99D-08 + ErrMax= 1.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 5.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D+00-0.100D-01-0.570D+00 0.106D+00 0.956D-01 0.193D+00 + Coeff-Com: -0.969D-01-0.210D+00-0.475D+00 0.760D+00 0.787D+00 + Coeff: 0.419D+00-0.100D-01-0.570D+00 0.106D+00 0.956D-01 0.193D+00 + Coeff: -0.969D-01-0.210D+00-0.475D+00 0.760D+00 0.787D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=2.07D-07 DE=-1.71D-13 OVMax= 1.32D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157477172 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.18D-09 at cycle 22 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -186.333157477172 IErMin=12 ErrMin= 1.18D-09 + ErrMax= 1.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-16 BMatP= 4.43D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.428D-02-0.628D-02 0.674D-02 0.326D-02-0.105D-02-0.959D-02 + Coeff-Com: 0.133D-01 0.491D-02 0.411D-02-0.172D-01-0.921D-01 0.110D+01 + Coeff: -0.428D-02-0.628D-02 0.674D-02 0.326D-02-0.105D-02-0.959D-02 + Coeff: 0.133D-01 0.491D-02 0.411D-02-0.172D-01-0.921D-01 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.50D-10 MaxDP=1.03D-08 DE= 1.71D-13 OVMax= 7.47D-08 + + SCF Done: E(UB3LYP) = -186.333157477 A.U. after 22 cycles + NFock= 22 Conv=0.75D-09 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7442 S= 0.9122 + = 0.00000000000 + KE= 1.859181213129D+02 PE=-5.592225746774D+02 EE= 1.268256891707D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7442, after 0.7679 + Leave Link 502 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 16.4 elap: 2.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06915851D+00-1.68677444D-01 4.74937267D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004638902 0.003088391 0.008900301 + 2 8 0.000523433 -0.004957677 0.010977093 + 3 1 -0.004178747 -0.002082254 -0.009376655 + 4 1 -0.000961507 0.003988527 -0.010511530 + 5 7 -0.000026499 -0.000051801 0.000019083 + 6 1 0.000004418 0.000014815 -0.000008293 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010977093 RMS 0.005231691 + Leave Link 716 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019983057 RMS 0.005768703 + Search for a saddle point. + Step number 7 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38869 + R2 0.00836 0.39468 + R3 0.03839 -0.00392 0.35566 + R4 -0.01665 0.00013 0.01751 0.02046 + R5 -0.00467 0.00021 0.00303 -0.00493 0.39488 + A1 0.09063 0.00785 0.00407 0.00173 0.00050 + A2 0.06889 0.00337 0.00512 0.00673 0.00096 + A3 0.00125 -0.00011 0.00700 0.00878 -0.00354 + A4 0.00006 -0.00017 -0.00279 -0.00629 0.00220 + D1 0.01148 -0.00172 -0.01003 -0.00020 -0.00004 + D2 0.00060 -0.00002 0.00075 0.00059 -0.00017 + D3 0.00019 -0.00003 0.00228 0.00043 -0.00015 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19344 + A3 0.00026 0.00445 0.02316 + A4 -0.00054 0.00013 -0.00794 0.00398 + D1 -0.00548 -0.00976 -0.00000 -0.00083 0.03642 + D2 0.00012 -0.00048 0.00043 0.00002 0.00041 + D3 0.00016 -0.00011 0.00028 -0.00006 0.00014 + D2 D3 + D2 0.00002 + D3 -0.00001 0.00005 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.00014 0.00004 0.00059 0.01185 0.03222 + Eigenvalues --- 0.17239 0.22904 0.34625 0.39462 0.39521 + Eigenvalues --- 0.472631000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.84649 -0.37981 0.33823 -0.11276 -0.10895 + A2 R1 R3 A1 R5 + 1 0.01175 -0.00837 0.00148 0.00108 0.00008 + RFO step: Lambda0=3.384239831D-08 Lambda=-6.86246736D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00430406 RMS(Int)= 0.00065479 + Iteration 2 RMS(Cart)= 0.00019545 RMS(Int)= 0.00000013 + Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 7.58D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59010 -0.00002 0.00000 -0.00034 -0.00034 2.58977 + R2 1.94695 0.00000 0.00000 0.00001 0.00001 1.94696 + R3 1.83909 0.00009 0.00000 0.00092 0.00092 1.84001 + R4 3.68436 -0.00004 0.00000 -0.00273 -0.00273 3.68162 + R5 1.96261 0.00001 0.00000 -0.00004 -0.00004 1.96257 + A1 1.77179 -0.00000 0.00000 0.00011 0.00011 1.77190 + A2 1.82613 -0.00002 0.00000 0.00019 0.00019 1.82632 + A3 3.03172 -0.00004 0.00000 -0.00257 -0.00257 3.02915 + A4 2.87909 0.00002 0.00000 -0.00433 -0.00433 2.87476 + D1 -2.50583 -0.01998 0.00000 0.00000 0.00000 -2.50583 + D2 1.03866 -0.00000 0.00000 0.05339 0.05339 1.09205 + D3 0.00786 -0.00001 0.00000 -0.09346 -0.09346 -0.08560 + Item Value Threshold Converged? + Maximum Force 0.000088 0.000450 YES + RMS Force 0.000034 0.000300 YES + Maximum Displacement 0.007578 0.001800 NO + RMS Displacement 0.004257 0.001200 NO + Predicted change in Energy=-3.261371D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.845054 -1.548016 -0.021506 + 2 8 0 -0.704087 -2.217669 -0.379104 + 3 1 0 -2.404253 -2.304228 0.399126 + 4 1 0 0.015269 -1.581406 -0.218561 + 5 7 0 1.396335 -0.314503 0.313624 + 6 1 0 2.008000 0.336974 0.842798 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370445 0.000000 + 3 H 1.030287 1.871817 0.000000 + 4 H 1.871029 0.973693 2.599634 0.000000 + 5 N 3.484318 2.917822 4.290779 1.948232 0.000000 + 6 H 4.375641 3.921053 5.161469 2.962708 1.038548 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.84D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.370943 -0.574907 -0.090332 + 2 8 0 0.748231 0.642170 0.004913 + 3 1 0 2.156709 -0.455924 0.565341 + 4 1 0 -0.201462 0.438808 -0.064406 + 5 7 0 -2.077807 -0.083531 -0.018600 + 6 1 0 -2.993051 -0.511181 0.222285 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.5511271 4.5970189 4.1607527 + Leave Link 202 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1484836707 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:02:55 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:02:56 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000291 0.000008 -0.000197 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7442 S= 0.9122 + Leave Link 401 at Thu Jul 27 13:02:56 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.333139666941 + DIIS: error= 4.47D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333139666941 IErMin= 1 ErrMin= 4.47D-04 + ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.715 Goal= None Shift= 0.000 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=5.46D-05 MaxDP=8.15D-04 OVMax= 2.66D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.333155543467 Delta-E= -0.000015876526 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333155543467 IErMin= 2 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 3.43D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: -0.857D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.856D-01 0.109D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=2.06D-04 DE=-1.59D-05 OVMax= 1.22D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.333156742443 Delta-E= -0.000001198976 Rises=F Damp=F + DIIS: error= 8.21D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333156742443 IErMin= 3 ErrMin= 8.21D-05 + ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-01 0.584D+00 0.483D+00 + Coeff: -0.671D-01 0.584D+00 0.483D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.32D-06 MaxDP=9.82D-05 DE=-1.20D-06 OVMax= 3.56D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.333157080763 Delta-E= -0.000000338320 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157080763 IErMin= 4 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 1.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.667D-02-0.222D+00 0.294D+00 0.921D+00 + Coeff: 0.667D-02-0.222D+00 0.294D+00 0.921D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.79D-06 MaxDP=7.15D-05 DE=-3.38D-07 OVMax= 4.75D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.333157252795 Delta-E= -0.000000172033 Rises=F Damp=F + DIIS: error= 9.46D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157252795 IErMin= 5 ErrMin= 9.46D-06 + ErrMax= 9.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 3.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-01-0.166D+00 0.358D-01 0.327D+00 0.792D+00 + Coeff: 0.103D-01-0.166D+00 0.358D-01 0.327D+00 0.792D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=2.45D-05 DE=-1.72D-07 OVMax= 1.53D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.333157269233 Delta-E= -0.000000016437 Rises=F Damp=F + DIIS: error= 2.65D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157269233 IErMin= 6 ErrMin= 2.65D-06 + ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-02-0.431D-01-0.229D-01 0.271D-01 0.304D+00 0.731D+00 + Coeff: 0.363D-02-0.431D-01-0.229D-01 0.271D-01 0.304D+00 0.731D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.92D-07 MaxDP=9.58D-06 DE=-1.64D-08 OVMax= 4.20D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333157271339 Delta-E= -0.000000002106 Rises=F Damp=F + DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157271339 IErMin= 7 ErrMin= 1.79D-06 + ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 4.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.252D-01-0.955D-02-0.441D-01-0.132D+00 0.164D+00 + Coeff-Com: 0.997D+00 + Coeff: -0.129D-02 0.252D-01-0.955D-02-0.441D-01-0.132D+00 0.164D+00 + Coeff: 0.997D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.74D-07 MaxDP=4.32D-06 DE=-2.11D-09 OVMax= 2.25D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333157271991 Delta-E= -0.000000000652 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157271991 IErMin= 8 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 6.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-03 0.449D-02 0.476D-03-0.319D-02-0.406D-01-0.316D-01 + Coeff-Com: 0.133D+00 0.938D+00 + Coeff: -0.296D-03 0.449D-02 0.476D-03-0.319D-02-0.406D-01-0.316D-01 + Coeff: 0.133D+00 0.938D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.06D-07 MaxDP=2.60D-06 DE=-6.52D-10 OVMax= 1.91D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333157272305 Delta-E= -0.000000000314 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157272305 IErMin= 9 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-11 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-03-0.324D-02 0.944D-03 0.662D-02 0.119D-01-0.238D-01 + Coeff-Com: -0.110D+00-0.805D-02 0.113D+01 + Coeff: 0.149D-03-0.324D-02 0.944D-03 0.662D-02 0.119D-01-0.238D-01 + Coeff: -0.110D+00-0.805D-02 0.113D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=3.09D-06 DE=-3.14D-10 OVMax= 2.35D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333157272668 Delta-E= -0.000000000363 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157272668 IErMin=10 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-11 BMatP= 8.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.361D-04-0.401D-03-0.214D-03 0.126D-03 0.562D-02 0.911D-02 + Coeff-Com: -0.790D-02-0.161D+00-0.834D-01 0.124D+01 + Coeff: 0.361D-04-0.401D-03-0.214D-03 0.126D-03 0.562D-02 0.911D-02 + Coeff: -0.790D-02-0.161D+00-0.834D-01 0.124D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=3.47D-06 DE=-3.63D-10 OVMax= 2.68D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333157273076 Delta-E= -0.000000000408 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157273076 IErMin=11 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 8.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-04 0.551D-03-0.334D-03-0.147D-02-0.753D-04 0.975D-02 + Coeff-Com: 0.198D-01-0.643D-01-0.293D+00 0.439D+00 0.890D+00 + Coeff: -0.186D-04 0.551D-03-0.334D-03-0.147D-02-0.753D-04 0.975D-02 + Coeff: 0.198D-01-0.643D-01-0.293D+00 0.439D+00 0.890D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=3.06D-06 DE=-4.08D-10 OVMax= 2.34D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333157273433 Delta-E= -0.000000000357 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157273433 IErMin=12 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 8.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-04-0.244D-03 0.510D-03 0.107D-02-0.396D-02-0.151D-01 + Coeff-Com: -0.174D-01 0.192D+00 0.347D+00-0.151D+01-0.731D+00 0.273D+01 + Coeff: -0.142D-04-0.244D-03 0.510D-03 0.107D-02-0.396D-02-0.151D-01 + Coeff: -0.174D-01 0.192D+00 0.347D+00-0.151D+01-0.731D+00 0.273D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.12D-07 MaxDP=9.43D-06 DE=-3.57D-10 OVMax= 7.22D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333157274529 Delta-E= -0.000000001097 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333157274529 IErMin=13 ErrMin= 1.69D-06 + ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 8.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 15.83 CofMax= 10.00 Det=-3.67D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 14.35 CofMax= 10.00 Det=-4.02D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.26 CofMax= 10.00 Det=-4.07D-14 + Inversion failed. Reducing to 10 matrices. + Coeff-Com: -0.948D-03-0.209D-02-0.684D-02 0.139D-01 0.587D-01 0.500D+00 + Coeff-Com: -0.391D+00-0.436D+01-0.358D+01 0.877D+01 + Coeff: -0.948D-03-0.209D-02-0.684D-02 0.139D-01 0.587D-01 0.500D+00 + Coeff: -0.391D+00-0.436D+01-0.358D+01 0.877D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.49D-06 MaxDP=8.61D-05 DE=-1.10D-09 OVMax= 6.58D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333157284336 Delta-E= -0.000000009807 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 14 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157284336 IErMin=11 ErrMin= 1.64D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 8.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 45.88 CofMax= 10.00 Det=-1.63D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 29.46 CofMax= 10.00 Det=-2.07D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 21.98 CofMax= 10.00 Det=-3.05D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 22.37 CofMax= 10.00 Det=-3.07D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 20.41 CofMax= 10.00 Det=-3.39D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.60 CofMax= 10.00 Det=-3.73D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.61 CofMax= 10.00 Det=-3.96D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 12.69 CofMax= 10.00 Det=-5.22D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.81 CofMax= 10.00 Det=-6.73D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.160D+01 0.260D+01 + Coeff: -0.160D+01 0.260D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.40D-04 DE=-9.81D-09 OVMax= 1.07D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333157299548 Delta-E= -0.000000015212 Rises=F Damp=F + DIIS: error= 1.55D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157299548 IErMin= 3 ErrMin= 1.55D-06 + ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 7.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.685D+01 0.615D+01 0.170D+01 + Coeff: -0.685D+01 0.615D+01 0.170D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.19D-05 MaxDP=6.94D-04 DE=-1.52D-08 OVMax= 5.27D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333157361415 Delta-E= -0.000000061867 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157361415 IErMin= 4 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 7.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.645D+01 0.573D+01 0.164D+01 0.747D-01 + Coeff: -0.645D+01 0.573D+01 0.164D+01 0.747D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.48D-06 MaxDP=1.99D-05 DE=-6.19D-08 OVMax= 1.50D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157362864 Delta-E= -0.000000001449 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157362864 IErMin= 5 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 7.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D+01 0.492D+01 0.118D+01-0.417D+01 0.441D+01 + Coeff: -0.533D+01 0.492D+01 0.118D+01-0.417D+01 0.441D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.58D-06 MaxDP=6.15D-05 DE=-1.45D-09 OVMax= 4.64D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157367243 Delta-E= -0.000000004379 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157367243 IErMin= 6 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 7.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 18.38 CofMax= 10.00 Det=-7.39D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 19.30 CofMax= 10.00 Det=-1.07D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 19.19 CofMax= 10.00 Det=-1.08D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.986D+01 0.706D+01 0.380D+01 + Coeff: -0.986D+01 0.706D+01 0.380D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.75D-05 MaxDP=3.70D-04 DE=-4.38D-09 OVMax= 2.79D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157389939 Delta-E= -0.000000022696 Rises=F Damp=F + DIIS: error= 7.89D-07 at cycle 19 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157389939 IErMin= 4 ErrMin= 7.89D-07 + ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 1.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.617D+01 0.441D+01 0.210D+01 0.664D+00 + Coeff: -0.617D+01 0.441D+01 0.210D+01 0.664D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.06D-06 MaxDP=1.09D-04 DE=-2.27D-08 OVMax= 8.17D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157395444 Delta-E= -0.000000005505 Rises=F Damp=F + DIIS: error= 7.20D-07 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157395444 IErMin= 5 ErrMin= 7.20D-07 + ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.728D+01-0.510D+01-0.370D+01 0.257D+00 0.226D+01 + Coeff: 0.728D+01-0.510D+01-0.370D+01 0.257D+00 0.226D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.12D-05 MaxDP=4.23D-04 DE=-5.50D-09 OVMax= 3.16D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157411851 Delta-E= -0.000000016407 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 21 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157411851 IErMin= 6 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 2.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.702D+01-0.465D+01-0.402D+01-0.406D-01 0.171D+01 0.976D+00 + Coeff: 0.702D+01-0.465D+01-0.402D+01-0.406D-01 0.171D+01 0.976D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.69D-05 MaxDP=5.04D-04 DE=-1.64D-08 OVMax= 3.74D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157421160 Delta-E= -0.000000009309 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157421160 IErMin= 6 ErrMin= 4.48D-07 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D+01 0.145D+01 0.307D+00 0.404D+00 0.955D-01 0.758D+00 + Coeff-Com: 0.337D+00 + Coeff: -0.236D+01 0.145D+01 0.307D+00 0.404D+00 0.955D-01 0.758D+00 + Coeff: 0.337D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=5.42D-05 DE=-9.31D-09 OVMax= 4.01D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157421512 Delta-E= -0.000000000351 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157421512 IErMin= 6 ErrMin= 4.48D-07 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D+01 0.158D+01 0.519D+00 0.503D+00 0.952D-01 0.632D+00 + Coeff-Com: -0.700D+00 0.104D+01 + Coeff: -0.267D+01 0.158D+01 0.519D+00 0.503D+00 0.952D-01 0.632D+00 + Coeff: -0.700D+00 0.104D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=4.57D-06 DE=-3.51D-10 OVMax= 3.35D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333157421542 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 24 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157421542 IErMin= 6 ErrMin= 4.48D-07 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D+01-0.409D+01-0.368D+01 0.520D-01 0.114D+01 0.415D+00 + Coeff-Com: -0.554D+00-0.697D+01 0.808D+01 + Coeff: 0.660D+01-0.409D+01-0.368D+01 0.520D-01 0.114D+01 0.415D+00 + Coeff: -0.554D+00-0.697D+01 0.808D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=7.02D-05 DE=-3.04D-11 OVMax= 5.19D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333157421832 Delta-E= -0.000000000290 Rises=F Damp=F + DIIS: error= 4.98D-07 at cycle 25 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157421832 IErMin= 6 ErrMin= 4.48D-07 + ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.808D+00-0.307D+00-0.572D+00 0.234D-02-0.884D-01 0.144D+00 + Coeff-Com: 0.143D+01-0.140D+01-0.104D+01 0.202D+01 + Coeff: 0.808D+00-0.307D+00-0.572D+00 0.234D-02-0.884D-01 0.144D+00 + Coeff: 0.143D+01-0.140D+01-0.104D+01 0.202D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=5.41D-05 DE=-2.90D-10 OVMax= 4.00D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333157421899 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 6.98D-08 at cycle 26 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157421899 IErMin=11 ErrMin= 6.98D-08 + ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-13 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.837D+00 0.578D+00 0.359D+00 0.158D-01-0.148D+00 0.159D-01 + Coeff-Com: 0.402D+00 0.530D+00-0.124D+01 0.390D+00 0.930D+00 + Coeff: -0.837D+00 0.578D+00 0.359D+00 0.158D-01-0.148D+00 0.159D-01 + Coeff: 0.402D+00 0.530D+00-0.124D+01 0.390D+00 0.930D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.50D-06 DE=-6.70D-11 OVMax= 1.07D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333157421899 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.84D-09 at cycle 27 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157421899 IErMin=12 ErrMin= 2.84D-09 + ErrMax= 2.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 5.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.784D-01 0.242D-01 0.515D-01 0.265D-02 0.108D-01 0.983D-03 + Coeff-Com: -0.127D+00 0.528D-01 0.150D+00-0.133D+00-0.214D-01 0.107D+01 + Coeff: -0.784D-01 0.242D-01 0.515D-01 0.265D-02 0.108D-01 0.983D-03 + Coeff: -0.127D+00 0.528D-01 0.150D+00-0.133D+00-0.214D-01 0.107D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=1.85D-06 DE=-5.68D-14 OVMax= 1.37D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333157421899 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.00D-08 at cycle 28 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333157421899 IErMin=12 ErrMin= 2.84D-09 + ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.59D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.892D-01-0.633D-01-0.377D-01-0.225D-02 0.200D-01-0.310D-02 + Coeff-Com: -0.591D-01-0.394D-01 0.127D+00-0.531D-01-0.108D+00 0.155D+00 + Coeff-Com: 0.974D+00 + Coeff: 0.892D-01-0.633D-01-0.377D-01-0.225D-02 0.200D-01-0.310D-02 + Coeff: -0.591D-01-0.394D-01 0.127D+00-0.531D-01-0.108D+00 0.155D+00 + Coeff: 0.974D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=7.58D-07 DE=-2.27D-13 OVMax= 5.58D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333157421899 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.95D-10 at cycle 29 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -186.333157421899 IErMin=14 ErrMin= 6.95D-10 + ErrMax= 6.95D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-17 BMatP= 2.59D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-01-0.585D-02-0.586D-02 0.392D-03-0.110D-03 0.654D-03 + Coeff-Com: 0.672D-02 0.346D-03-0.105D-01 0.734D-02-0.956D-02-0.825D-01 + Coeff-Com: 0.532D-01 0.104D+01 + Coeff: 0.104D-01-0.585D-02-0.586D-02 0.392D-03-0.110D-03 0.654D-03 + Coeff: 0.672D-02 0.346D-03-0.105D-01 0.734D-02-0.956D-02-0.825D-01 + Coeff: 0.532D-01 0.104D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=2.29D-07 DE= 1.14D-13 OVMax= 1.69D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333157421899 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.14D-09 at cycle 30 NSaved= 15. + NSaved=15 IEnMin=13 EnMin= -186.333157421899 IErMin=14 ErrMin= 6.95D-10 + ErrMax= 1.14D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-16 BMatP= 6.37D-17 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-02 0.257D-02 0.132D-02 0.925D-04-0.580D-03 0.247D-03 + Coeff-Com: 0.267D-02 0.109D-02-0.613D-02 0.293D-02 0.549D-02-0.734D-02 + Coeff-Com: -0.669D-01 0.487D-01 0.102D+01 + Coeff: -0.356D-02 0.257D-02 0.132D-02 0.925D-04-0.580D-03 0.247D-03 + Coeff: 0.267D-02 0.109D-02-0.613D-02 0.293D-02 0.549D-02-0.734D-02 + Coeff: -0.669D-01 0.487D-01 0.102D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.28D-10 MaxDP=8.55D-09 DE=-2.84D-14 OVMax= 5.26D-08 + + SCF Done: E(UB3LYP) = -186.333157422 A.U. after 30 cycles + NFock= 30 Conv=0.53D-09 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7442 S= 0.9122 + = 0.00000000000 + KE= 1.859177343422D+02 PE=-5.592275700411D+02 EE= 1.268281946063D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7442, after 0.7679 + Leave Link 502 at Thu Jul 27 13:02:59 2023, MaxMem= 1879048192 cpu: 23.9 elap: 3.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:02:59 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:02:59 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:02:59 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:02:59 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06902098D+00-1.75067022D-01 4.73855476D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004548795 0.003180540 0.008923724 + 2 8 0.000912701 -0.004670911 0.011020583 + 3 1 -0.004180891 -0.002119996 -0.009378424 + 4 1 -0.001257094 0.003608437 -0.010563941 + 5 7 -0.000042672 0.000000986 -0.000010994 + 6 1 0.000019159 0.000000944 0.000009052 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011020583 RMS 0.005221075 + Leave Link 716 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020001753 RMS 0.005774862 + Search for a saddle point. + Step number 8 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38868 + R2 0.00835 0.39468 + R3 0.03830 -0.00388 0.35639 + R4 -0.01695 0.00014 0.01861 0.02029 + R5 -0.00467 0.00020 0.00299 -0.00493 0.39488 + A1 0.09060 0.00785 0.00419 0.00174 0.00050 + A2 0.06892 0.00338 0.00510 0.00676 0.00097 + A3 0.00081 -0.00009 0.00867 0.00860 -0.00356 + A4 -0.00177 -0.00011 0.00364 -0.00614 0.00194 + D1 0.01147 -0.00172 -0.00999 -0.00009 -0.00005 + D2 0.00035 -0.00001 0.00163 0.00087 -0.00029 + D3 0.00116 -0.00007 -0.00110 0.00044 -0.00003 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02680 0.19339 + A3 0.00028 0.00449 0.02297 + A4 -0.00045 0.00077 -0.00771 0.00378 + D1 -0.00547 -0.00974 0.00016 -0.00039 0.03642 + D2 0.00013 -0.00046 0.00069 -0.00016 0.00046 + D3 0.00013 -0.00036 0.00027 -0.00002 -0.00008 + D2 D3 + D2 -0.00003 + D3 -0.00001 0.00009 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00029 0.00002 0.00032 0.01189 0.03181 + Eigenvalues --- 0.17237 0.22912 0.34709 0.39463 0.39520 + Eigenvalues --- 0.472661000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.64532 -0.57941 0.43345 -0.18261 -0.15965 + A2 R3 R1 A1 R5 + 1 0.02027 0.01937 -0.01849 0.00361 -0.00078 + RFO step: Lambda0=9.544881667D-09 Lambda=-9.58819551D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02429955 RMS(Int)= 0.00130967 + Iteration 2 RMS(Cart)= 0.00128894 RMS(Int)= 0.00000824 + Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.58977 0.00009 0.00000 0.00146 0.00146 2.59122 + R2 1.94696 -0.00000 0.00000 -0.00004 -0.00004 1.94692 + R3 1.84001 -0.00033 0.00000 -0.00275 -0.00275 1.83726 + R4 3.68162 -0.00002 0.00000 0.01000 0.01000 3.69162 + R5 1.96257 0.00002 0.00000 0.00014 0.00014 1.96271 + A1 1.77190 -0.00000 0.00000 -0.00036 -0.00036 1.77155 + A2 1.82632 -0.00002 0.00000 -0.00113 -0.00113 1.82519 + A3 3.02915 -0.00002 0.00000 0.00948 0.00948 3.03863 + A4 2.87476 0.00001 0.00000 0.04357 0.04357 2.91833 + D1 -2.50583 -0.02000 0.00000 0.00000 -0.00000 -2.50583 + D2 1.09205 0.00000 0.00000 0.08050 0.08050 1.17255 + D3 -0.08560 0.00001 0.00000 -0.04037 -0.04037 -0.12597 + Item Value Threshold Converged? + Maximum Force 0.000329 0.000450 YES + RMS Force 0.000104 0.000300 YES + Maximum Displacement 0.052524 0.001800 NO + RMS Displacement 0.025251 0.001200 NO + Predicted change in Energy=-4.795684D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.853935 -1.554267 -0.023921 + 2 8 0 -0.705235 -2.214502 -0.377211 + 3 1 0 -2.411136 -2.317072 0.387296 + 4 1 0 0.006874 -1.574886 -0.206809 + 5 7 0 1.393849 -0.308613 0.330873 + 6 1 0 2.035795 0.340493 0.826150 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.371217 0.000000 + 3 H 1.030264 1.872188 0.000000 + 4 H 1.869888 0.972236 2.598186 0.000000 + 5 N 3.496517 2.922319 4.302906 1.953523 0.000000 + 6 H 4.409391 3.935647 5.199080 2.975265 1.038620 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.43D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.379307 -0.572742 -0.088210 + 2 8 0 0.747109 0.640690 0.002046 + 3 1 0 2.166377 -0.443336 0.563877 + 4 1 0 -0.199551 0.428773 -0.062525 + 5 7 0 -2.082726 -0.088500 -0.014234 + 6 1 0 -3.019765 -0.482267 0.199392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.9469257 4.5651640 4.1375321 + Leave Link 202 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0823753842 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 0.001940 0.000080 -0.000392 Ang= 0.23 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7443 S= 0.9122 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.283547379063 + Leave Link 401 at Thu Jul 27 13:03:00 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332779889458 + DIIS: error= 2.36D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332779889458 IErMin= 1 ErrMin= 2.36D-03 + ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.716 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + GapD= 0.716 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.32D-04 MaxDP=3.74D-03 OVMax= 1.47D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333113826667 Delta-E= -0.000333937209 Rises=F Damp=F + DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333113826667 IErMin= 2 ErrMin= 8.56D-04 + ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.22D-05 MaxDP=1.06D-03 DE=-3.34D-04 OVMax= 6.91D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333147376086 Delta-E= -0.000033549419 Rises=F Damp=F + DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333147376086 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 3.36D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 + Coeff-Com: -0.386D-01 0.183D+00 0.856D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.386D-01 0.182D+00 0.856D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.08D-05 MaxDP=3.26D-04 DE=-3.35D-05 OVMax= 2.60D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333151009261 Delta-E= -0.000003633175 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333151009261 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 8.57D-06 + IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 + Coeff-Com: 0.409D-02-0.220D+00 0.650D+00 0.566D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.165D-02-0.887D-01 0.262D+00 0.825D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.82D-05 MaxDP=4.35D-04 DE=-3.63D-06 OVMax= 1.50D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333151048106 Delta-E= -0.000000038845 Rises=F Damp=F + DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333151048106 IErMin= 3 ErrMin= 2.12D-04 + ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 8.57D-06 + IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 + Coeff-Com: 0.106D-01-0.170D+00-0.449D-02 0.676D+00 0.487D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.497D+00 0.503D+00 + Coeff: 0.395D-02-0.629D-01-0.167D-02 0.563D+00 0.497D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=2.70D-04 DE=-3.88D-08 OVMax= 9.35D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.333154365273 Delta-E= -0.000003317167 Rises=F Damp=F + DIIS: error= 4.92D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333154365273 IErMin= 6 ErrMin= 4.92D-05 + ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 8.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-02-0.416D-01-0.125D+00 0.126D+00 0.275D+00 0.763D+00 + Coeff: 0.354D-02-0.416D-01-0.125D+00 0.126D+00 0.275D+00 0.763D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.23D-06 MaxDP=8.24D-05 DE=-3.32D-06 OVMax= 6.22D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.333154838489 Delta-E= -0.000000473216 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333154838489 IErMin= 1 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 6.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.23D-06 MaxDP=8.24D-05 DE=-4.73D-07 OVMax= 5.16D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333154842245 Delta-E= -0.000000003757 Rises=F Damp=F + DIIS: error= 4.96D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333154842245 IErMin= 1 ErrMin= 4.36D-06 + ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 6.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D+00 0.575D+00 + Coeff: 0.425D+00 0.575D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=1.13D-05 DE=-3.76D-09 OVMax= 2.74D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333154844065 Delta-E= -0.000000001820 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333154844065 IErMin= 3 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 4.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00 0.386D-01 0.111D+01 + Coeff: -0.149D+00 0.386D-01 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.53D-07 MaxDP=8.30D-06 DE=-1.82D-09 OVMax= 5.31D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333154846038 Delta-E= -0.000000001973 Rises=F Damp=F + DIIS: error= 3.95D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333154846038 IErMin= 3 ErrMin= 3.93D-06 + ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 7.42D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D+00-0.395D-01 0.636D+00 0.528D+00 + Coeff: -0.125D+00-0.395D-01 0.636D+00 0.528D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=3.96D-06 DE=-1.97D-09 OVMax= 2.79D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333154847047 Delta-E= -0.000000001010 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154847047 IErMin= 3 ErrMin= 3.93D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 6.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-01-0.346D-01 0.141D+00 0.342D+00 0.595D+00 + Coeff: -0.436D-01-0.346D-01 0.141D+00 0.342D+00 0.595D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=4.54D-06 DE=-1.01D-09 OVMax= 3.23D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333154848185 Delta-E= -0.000000001137 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333154848185 IErMin= 3 ErrMin= 3.93D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 4.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01-0.145D-01 0.301D-02 0.949D-01 0.226D+00 0.702D+00 + Coeff: -0.108D-01-0.145D-01 0.301D-02 0.949D-01 0.226D+00 0.702D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=4.64D-06 DE=-1.14D-09 OVMax= 3.36D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333154849358 Delta-E= -0.000000001174 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333154849358 IErMin= 7 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 4.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-02-0.245D-02 0.653D-02-0.373D-01-0.882D-01-0.161D-01 + Coeff-Com: 0.114D+01 + Coeff: -0.595D-02-0.245D-02 0.653D-02-0.373D-01-0.882D-01-0.161D-01 + Coeff: 0.114D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.27D-07 MaxDP=7.37D-06 DE=-1.17D-09 OVMax= 5.35D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333154851226 Delta-E= -0.000000001868 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333154851226 IErMin= 8 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 4.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-01-0.206D-01 0.509D+00 0.349D+00 0.118D+00-0.383D+01 + Coeff-Com: -0.252D+01 0.649D+01 + Coeff: -0.975D-01-0.206D-01 0.509D+00 0.349D+00 0.118D+00-0.383D+01 + Coeff: -0.252D+01 0.649D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.69D-06 MaxDP=5.14D-05 DE=-1.87D-09 OVMax= 3.74D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333154864239 Delta-E= -0.000000013012 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333154864239 IErMin= 9 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 4.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.27 CofMax= 10.00 Det=-7.32D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 13.65 CofMax= 10.00 Det=-1.01D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.331D-01 0.267D+00 0.103D+01 0.260D+01-0.390D+01-0.781D+01 + Coeff-Com: 0.884D+01 + Coeff: -0.331D-01 0.267D+00 0.103D+01 0.260D+01-0.390D+01-0.781D+01 + Coeff: 0.884D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.76D-05 MaxDP=3.84D-04 DE=-1.30D-08 OVMax= 2.80D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333154958436 Delta-E= -0.000000094198 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333154958436 IErMin= 8 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 4.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 20.80 CofMax= 10.00 Det=-1.30D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 14.91 CofMax= 10.00 Det=-1.77D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.91 CofMax= 10.00 Det=-1.83D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.52 CofMax= 10.00 Det=-2.07D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.121D+01-0.583D+01 0.586D+01 0.219D+01 + Coeff: -0.121D+01-0.583D+01 0.586D+01 0.219D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.96D-05 MaxDP=8.22D-04 DE=-9.42D-08 OVMax= 6.05D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333155142477 Delta-E= -0.000000184040 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155142477 IErMin= 5 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 3.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D+01-0.589D+01 0.604D+01 0.233D+01-0.493D-01 + Coeff: -0.142D+01-0.589D+01 0.604D+01 0.233D+01-0.493D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.23D-07 MaxDP=9.94D-06 DE=-1.84D-07 OVMax= 7.33D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333155144530 Delta-E= -0.000000002053 Rises=F Damp=F + DIIS: error= 3.15D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155144530 IErMin= 6 ErrMin= 3.15D-06 + ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 3.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 14.32 CofMax= 10.00 Det=-1.39D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 14.36 CofMax= 10.00 Det=-1.46D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 17.25 CofMax= 10.00 Det=-1.62D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 17.81 CofMax= 10.00 Det=-1.74D-13 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 12.57 CofMax= 10.00 Det=-2.20D-12 + Coeff-Com: 0.126D+02-0.116D+02 + Coeff: 0.126D+02-0.116D+02 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.74D-06 MaxDP=1.21D-04 DE=-2.05D-09 OVMax= 8.87D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333155119379 Delta-E= 0.000000025151 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 13 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.333155144530 IErMin= 2 ErrMin= 3.15D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 6.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D+01-0.618D+01 0.592D+00 + Coeff: 0.659D+01-0.618D+01 0.592D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.47D-07 MaxDP=1.17D-05 DE= 2.52D-08 OVMax= 8.59D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333155116907 Delta-E= 0.000000002471 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 14 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.333155144530 IErMin= 2 ErrMin= 3.15D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 3.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D+01-0.242D+01 0.380D+00 0.488D+00 + Coeff: 0.255D+01-0.242D+01 0.380D+00 0.488D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.77D-08 MaxDP=1.25D-06 DE= 2.47D-09 OVMax= 8.81D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333155117163 Delta-E= -0.000000000256 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.333155144530 IErMin= 2 ErrMin= 3.15D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 3.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D+01 0.270D+01-0.236D+00-0.122D-01 0.139D+01 + Coeff: -0.284D+01 0.270D+01-0.236D+00-0.122D-01 0.139D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=1.14D-05 DE=-2.56D-10 OVMax= 8.42D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333155119593 Delta-E= -0.000000002430 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.333155144530 IErMin= 2 ErrMin= 3.15D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 3.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 12.26 CofMax= 10.00 Det=-2.34D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.336D+01 0.319D+01-0.262D+00 0.555D+00 0.875D+00 + Coeff: -0.336D+01 0.319D+01-0.262D+00 0.555D+00 0.875D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.80D-07 MaxDP=1.21D-05 DE=-2.43D-09 OVMax= 8.93D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333155122162 Delta-E= -0.000000002569 Rises=F Damp=F + DIIS: error= 3.23D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.333155144530 IErMin= 2 ErrMin= 3.15D-06 + ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 3.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D+01 0.728D+01-0.927D+00-0.648D+01 0.251D+01 0.614D+01 + Coeff: -0.753D+01 0.728D+01-0.927D+00-0.648D+01 0.251D+01 0.614D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.36D-05 MaxDP=1.86D-04 DE=-2.57D-09 OVMax= 1.38D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333155161154 Delta-E= -0.000000038992 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155161154 IErMin= 7 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 3.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 115.48 CofMax= 10.00 Det=-6.93D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 73.15 CofMax= 10.00 Det=-1.24D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.211D+01 0.194D+01-0.742D+00-0.368D+00 0.227D+01 + Coeff: -0.211D+01 0.194D+01-0.742D+00-0.368D+00 0.227D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=2.54D-04 DE=-3.90D-08 OVMax= 1.88D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333155212064 Delta-E= -0.000000050910 Rises=F Damp=F + DIIS: error= 2.97D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155212064 IErMin= 6 ErrMin= 2.97D-06 + ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 2.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D+01-0.275D+01-0.920D+00-0.292D+01 0.293D+01 0.186D+01 + Coeff: 0.280D+01-0.275D+01-0.920D+00-0.292D+01 0.293D+01 0.186D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.68D-05 MaxDP=9.06D-04 DE=-5.09D-08 OVMax= 6.78D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333155374145 Delta-E= -0.000000162081 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155374145 IErMin= 7 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-10 BMatP= 2.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 12.23 CofMax= 10.00 Det=-1.36D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.202D+01-0.412D+00 0.585D+01-0.449D+01-0.243D+00 0.232D+01 + Coeff: -0.202D+01-0.412D+00 0.585D+01-0.449D+01-0.243D+00 0.232D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.43D-05 MaxDP=5.95D-04 DE=-1.62D-07 OVMax= 4.50D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333155463388 Delta-E= -0.000000089243 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155463388 IErMin= 7 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.37 CofMax= 10.00 Det=-1.85D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.481D+01-0.456D+01-0.197D+01 0.905D+00 0.251D+00 0.157D+01 + Coeff: 0.481D+01-0.456D+01-0.197D+01 0.905D+00 0.251D+00 0.157D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=1.44D-03 DE=-8.92D-08 OVMax= 1.09D-02 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333155616007 Delta-E= -0.000000152620 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155616007 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D+01-0.198D+01 0.279D+01-0.555D+00-0.404D+01 0.223D+01 + Coeff-Com: 0.136D+01 + Coeff: 0.119D+01-0.198D+01 0.279D+01-0.555D+00-0.404D+01 0.223D+01 + Coeff: 0.136D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.30D-05 MaxDP=3.24D-04 DE=-1.53D-07 OVMax= 2.33D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333155639058 Delta-E= -0.000000023051 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155639058 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+01-0.447D+01-0.863D+00-0.126D+00-0.868D+00 0.131D+01 + Coeff-Com: 0.558D+00 0.531D+00 + Coeff: 0.493D+01-0.447D+01-0.863D+00-0.126D+00-0.868D+00 0.131D+01 + Coeff: 0.558D+00 0.531D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.72D-05 MaxDP=1.35D-03 DE=-2.31D-08 OVMax= 9.86D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333155682739 Delta-E= -0.000000043681 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 24 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155682739 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.840D+00-0.638D+00-0.138D+01 0.332D+00 0.230D+01-0.122D+01 + Coeff-Com: -0.137D+01 0.125D+01 0.883D+00 + Coeff: 0.840D+00-0.638D+00-0.138D+01 0.332D+00 0.230D+01-0.122D+01 + Coeff: -0.137D+01 0.125D+01 0.883D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=2.43D-05 DE=-4.37D-08 OVMax= 8.53D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333155687525 Delta-E= -0.000000004786 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 25 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333155687525 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.566D-02 0.724D-01-0.497D+00 0.110D+00 0.721D+00-0.348D+00 + Coeff-Com: -0.383D+00 0.284D+00-0.878D-01 0.112D+01 + Coeff: 0.566D-02 0.724D-01-0.497D+00 0.110D+00 0.721D+00-0.348D+00 + Coeff: -0.383D+00 0.284D+00-0.878D-01 0.112D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=1.90D-04 DE=-4.79D-09 OVMax= 1.40D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333155688636 Delta-E= -0.000000001111 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 26 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333155688636 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-01-0.675D-01 0.244D+00-0.734D-01-0.497D+00 0.329D+00 + Coeff-Com: 0.246D+00-0.161D+00-0.371D+00 0.106D+00 0.122D+01 + Coeff: 0.308D-01-0.675D-01 0.244D+00-0.734D-01-0.497D+00 0.329D+00 + Coeff: 0.246D+00-0.161D+00-0.371D+00 0.106D+00 0.122D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.59D-07 MaxDP=1.32D-05 DE=-1.11D-09 OVMax= 7.48D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333155689 A.U. after 33 cycles + NFock= 32 Conv=0.76D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7451 S= 0.9125 + = 0.00000000000 + KE= 1.859189074785D+02 PE=-5.590996727795D+02 EE= 1.267652342281D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7451, after 0.7679 + Leave Link 502 at Thu Jul 27 13:03:03 2023, MaxMem= 1879048192 cpu: 21.5 elap: 3.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333155688816 Grad=4.306D-07 Max rot= 0.0000 deg. + QCNR: CnvC1=4.31D-12 CnvC2=4.31D-11 + LinEq1: Iter= 0 NonCon= 1 RMS=1.46D-08 Max=4.24D-07 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=9.18D-09 Max=1.46D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=5.29D-09 Max=1.22D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-09 Max=1.85D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.11D-09 Max=1.29D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=6.57D-10 Max=9.73D-09 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=4.94D-10 Max=6.24D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.66D-10 Max=6.99D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=4.61D-11 Max=5.81D-10 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-11 Max=2.87D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=3.48D-12 Max=6.19D-11 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-13 Max=1.51D-11 NDo= 1 + Linear equations converged to 4.306D-12 4.306D-11 after 11 iterations. + Angle between quadratic step and gradient= 84.99 degrees. + ILin= 1 X=0.000D+00 Y=-1.863331556888D+02 DE= 0.00D+00 F= -1.52D-11 + ILin= 2 X=1.000D+00 Y=-1.863331556888D+02 DE=-7.67D-12 + Iteration 2 EE= -186.333155688824 Delta-E= -0.000000000008 Grad=1.851D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333155689 a.u. after 2 cycles + Convg = 0.1851D-07 13 Fock formations. + S**2 = 1.7451 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7451 S= 0.9125 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7451, after 0.7679 + Leave Link 508 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 11.9 elap: 1.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 1.1 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.08432532D+00-1.55890193D-01 4.57864930D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004716762 0.002957612 0.008879711 + 2 8 -0.000281422 -0.005222717 0.010872177 + 3 1 -0.004104349 -0.002086745 -0.009400390 + 4 1 -0.000298980 0.004333839 -0.010340907 + 5 7 -0.000013975 0.000041649 -0.000004975 + 6 1 -0.000018037 -0.000023638 -0.000005616 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010872177 RMS 0.005221649 + Leave Link 716 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019969851 RMS 0.005769912 + Search for a saddle point. + Step number 9 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38880 + R2 0.00835 0.39468 + R3 0.03800 -0.00390 0.35689 + R4 -0.01654 0.00012 0.01713 0.02028 + R5 -0.00466 0.00020 0.00297 -0.00487 0.39488 + A1 0.09061 0.00785 0.00415 0.00171 0.00050 + A2 0.06888 0.00339 0.00526 0.00668 0.00097 + A3 0.00125 -0.00011 0.00709 0.00857 -0.00349 + A4 0.00014 -0.00025 -0.00349 -0.00591 0.00216 + D1 0.01143 -0.00172 -0.00994 -0.00031 -0.00005 + D2 0.00163 -0.00007 -0.00278 0.00098 -0.00015 + D3 0.00035 -0.00003 0.00158 0.00068 -0.00020 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02680 0.19339 + A3 0.00024 0.00438 0.02290 + A4 -0.00060 0.00057 -0.00750 0.00351 + D1 -0.00548 -0.00971 -0.00007 -0.00153 0.03642 + D2 0.00004 -0.00087 0.00072 -0.00018 -0.00013 + D3 0.00021 0.00008 0.00062 -0.00009 0.00020 + D2 D3 + D2 -0.00007 + D3 0.00003 0.00008 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00031 -0.00001 0.00052 0.01190 0.03154 + Eigenvalues --- 0.17236 0.22913 0.34741 0.39464 0.39520 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.89151 -0.36392 0.20520 -0.13680 -0.10641 + A2 R1 R3 A1 R5 + 1 0.01638 -0.01398 0.01239 0.00264 -0.00049 + Eigenvalue 2 is -6.99D-06 should be greater than 0.000000 Eigenvector: + D3 D2 A4 A3 R4 + 1 0.90788 -0.32657 -0.24651 -0.07431 -0.05280 + R3 A2 R1 A1 R5 + 1 -0.00487 0.00304 -0.00128 -0.00056 0.00038 + RFO step: Lambda0=6.152555438D-07 Lambda=-1.22329159D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.131 + Iteration 1 RMS(Cart)= 0.02508419 RMS(Int)= 0.00662143 + Iteration 2 RMS(Cart)= 0.00123845 RMS(Int)= 0.00000787 + Iteration 3 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.82D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59122 -0.00023 0.00000 -0.00033 -0.00033 2.59089 + R2 1.94692 0.00001 0.00000 -0.00003 -0.00003 1.94689 + R3 1.83726 0.00081 0.00000 -0.00055 -0.00055 1.83671 + R4 3.69162 -0.00001 0.00000 -0.00953 -0.00953 3.68209 + R5 1.96271 -0.00003 0.00000 0.00005 0.00005 1.96276 + A1 1.77155 0.00002 0.00000 -0.00006 -0.00006 1.77149 + A2 1.82519 0.00006 0.00000 0.00059 0.00059 1.82578 + A3 3.03863 -0.00000 0.00000 -0.01304 -0.01304 3.02559 + A4 2.91833 -0.00002 0.00000 -0.04438 -0.04438 2.87395 + D1 -2.50583 -0.01997 0.00000 0.00000 -0.00000 -2.50583 + D2 1.17255 -0.00001 0.00000 -0.06263 -0.06263 1.10992 + D3 -0.12597 0.00000 0.00000 0.15163 0.15163 0.02566 + Item Value Threshold Converged? + Maximum Force 0.000806 0.000450 NO + RMS Force 0.000254 0.000300 YES + Maximum Displacement 0.038228 0.001800 NO + RMS Displacement 0.025085 0.001200 NO + Predicted change in Energy=-1.602229D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.846434 -1.550250 -0.026934 + 2 8 0 -0.701228 -2.219397 -0.374061 + 3 1 0 -2.403352 -2.304294 0.400471 + 4 1 0 0.013412 -1.579207 -0.218761 + 5 7 0 1.387622 -0.303337 0.310644 + 6 1 0 2.016191 0.327639 0.845020 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.371041 0.000000 + 3 H 1.030250 1.871986 0.000000 + 4 H 1.869937 0.971943 2.598066 0.000000 + 5 N 3.482510 2.916060 4.287585 1.948478 0.000000 + 6 H 4.382539 3.918918 5.163047 2.962906 1.038646 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.13D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.371582 -0.574149 -0.090466 + 2 8 0 0.746893 0.642523 0.005581 + 3 1 0 2.154743 -0.455485 0.568316 + 4 1 0 -0.200500 0.438122 -0.067487 + 5 7 0 -2.076109 -0.087768 -0.021656 + 6 1 0 -2.997704 -0.489400 0.239381 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.5604993 4.6001540 4.1643380 + Leave Link 202 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1573934966 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:05 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001224 -0.000037 0.000293 Ang= -0.14 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7450 S= 0.9125 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.283805026421 + Leave Link 401 at Thu Jul 27 13:03:06 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332746156843 + DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332746156843 IErMin= 1 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-04 BMatP= 7.31D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.716 Goal= None Shift= 0.000 + Gap= 0.743 Goal= None Shift= 0.000 + GapD= 0.716 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.47D-04 MaxDP=4.47D-03 OVMax= 1.27D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333110020133 Delta-E= -0.000363863290 Rises=F Damp=F + DIIS: error= 6.47D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333110020133 IErMin= 2 ErrMin= 6.47D-04 + ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 7.31D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 + Coeff-Com: -0.107D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.106D+00 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.59D-05 MaxDP=1.13D-03 DE=-3.64D-04 OVMax= 5.97D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333147469911 Delta-E= -0.000037449778 Rises=F Damp=F + DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333147469911 IErMin= 3 ErrMin= 1.67D-04 + ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 3.47D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 + Coeff-Com: -0.656D-02-0.166D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.655D-02-0.166D+00 0.117D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.58D-05 MaxDP=5.15D-04 DE=-3.74D-05 OVMax= 2.89D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333152911431 Delta-E= -0.000005441520 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333152911431 IErMin= 4 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 4.50D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.103D-01-0.256D+00 0.701D+00 0.545D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-01-0.256D+00 0.701D+00 0.545D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=1.64D-04 DE=-5.44D-06 OVMax= 8.89D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333154078168 Delta-E= -0.000001166738 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154078168 IErMin= 5 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-07 BMatP= 4.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.936D-02-0.139D+00 0.127D+00 0.353D+00 0.650D+00 + Coeff: 0.936D-02-0.139D+00 0.127D+00 0.353D+00 0.650D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.06D-06 MaxDP=8.84D-05 DE=-1.17D-06 OVMax= 5.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.333155381364 Delta-E= -0.000001303196 Rises=F Damp=F + DIIS: error= 8.44D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333155381364 IErMin= 1 ErrMin= 8.44D-06 + ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.06D-06 MaxDP=8.84D-05 DE=-1.30D-06 OVMax= 9.17D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333155385402 Delta-E= -0.000000004038 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333155385402 IErMin= 1 ErrMin= 8.44D-06 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.581D+00 0.419D+00 + Coeff: 0.581D+00 0.419D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.22D-06 MaxDP=2.97D-05 DE=-4.04D-09 OVMax= 5.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333155399233 Delta-E= -0.000000013831 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333155399233 IErMin= 3 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00 0.205D+00 0.689D+00 + Coeff: 0.107D+00 0.205D+00 0.689D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.26D-07 MaxDP=7.41D-06 DE=-1.38D-08 OVMax= 2.64D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333155401148 Delta-E= -0.000000001915 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333155401148 IErMin= 4 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D+00-0.632D-01 0.424D+00 0.865D+00 + Coeff: -0.225D+00-0.632D-01 0.424D+00 0.865D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=6.01D-06 DE=-1.91D-09 OVMax= 3.14D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333155402436 Delta-E= -0.000000001288 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155402436 IErMin= 5 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-01-0.139D-01 0.246D-01 0.130D+00 0.893D+00 + Coeff: -0.337D-01-0.139D-01 0.246D-01 0.130D+00 0.893D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.22D-07 MaxDP=2.92D-06 DE=-1.29D-09 OVMax= 2.12D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333155402841 Delta-E= -0.000000000405 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155402841 IErMin= 5 ErrMin= 2.03D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-01 0.126D-01-0.108D+00-0.183D+00 0.354D+00 0.878D+00 + Coeff: 0.476D-01 0.126D-01-0.108D+00-0.183D+00 0.354D+00 0.878D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=3.67D-06 DE=-4.05D-10 OVMax= 2.54D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333155403308 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155403308 IErMin= 5 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-01 0.727D-02-0.463D-01-0.901D-01 0.237D-01 0.291D+00 + Coeff-Com: 0.791D+00 + Coeff: 0.234D-01 0.727D-02-0.463D-01-0.901D-01 0.237D-01 0.291D+00 + Coeff: 0.791D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=2.89D-06 DE=-4.67D-10 OVMax= 2.10D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333155403690 Delta-E= -0.000000000382 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155403690 IErMin= 8 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D-02 0.226D-02-0.865D-02-0.200D-01-0.137D-01 0.831D-02 + Coeff-Com: 0.755D-01 0.950D+00 + Coeff: 0.580D-02 0.226D-02-0.865D-02-0.200D-01-0.137D-01 0.831D-02 + Coeff: 0.755D-01 0.950D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=3.17D-06 DE=-3.82D-10 OVMax= 2.29D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333155404104 Delta-E= -0.000000000414 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155404104 IErMin= 9 ErrMin= 2.02D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 12.46 CofMax= 10.00 Det=-1.07D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.61 CofMax= 10.00 Det=-1.38D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.196D-02 0.178D-02 0.102D+00 0.673D-01-0.936D+00-0.587D+01 + Coeff-Com: 0.763D+01 + Coeff: 0.196D-02 0.178D-02 0.102D+00 0.673D-01-0.936D+00-0.587D+01 + Coeff: 0.763D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=2.54D-05 DE=-4.14D-10 OVMax= 1.83D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333155407405 Delta-E= -0.000000003301 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155407405 IErMin= 8 ErrMin= 2.00D-06 + ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-01-0.335D-01 0.168D+00 0.341D+00-0.711D-02-0.746D+01 + Coeff-Com: 0.393D+01 0.409D+01 + Coeff: -0.242D-01-0.335D-01 0.168D+00 0.341D+00-0.711D-02-0.746D+01 + Coeff: 0.393D+01 0.409D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.17D-06 MaxDP=1.01D-04 DE=-3.30D-09 OVMax= 7.27D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333155420215 Delta-E= -0.000000012810 Rises=F Damp=F + DIIS: error= 1.93D-06 at cycle 11 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155420215 IErMin= 9 ErrMin= 1.93D-06 + ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 52.85 CofMax= 10.00 Det=-5.08D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 24.53 CofMax= 10.00 Det=-8.27D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 21.42 CofMax= 10.00 Det=-8.66D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 15.06 CofMax= 10.00 Det=-1.42D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.28 CofMax= 10.00 Det=-1.50D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.264D+01-0.595D+01 0.238D+01 0.193D+01 + Coeff: 0.264D+01-0.595D+01 0.238D+01 0.193D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=1.71D-04 DE=-1.28D-08 OVMax= 1.24D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333155441012 Delta-E= -0.000000020797 Rises=F Damp=F + DIIS: error= 1.81D-06 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155441012 IErMin= 5 ErrMin= 1.81D-06 + ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.02 CofMax= 10.00 Det=-2.55D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.200D+00-0.257D+01 0.187D+01 0.190D+01 + Coeff: -0.200D+00-0.257D+01 0.187D+01 0.190D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.13D-05 MaxDP=4.37D-04 DE=-2.08D-08 OVMax= 3.18D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333155488364 Delta-E= -0.000000047352 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333155488364 IErMin= 5 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D+01-0.356D+01 0.842D+00 0.185D+01 0.417D+00 + Coeff: 0.145D+01-0.356D+01 0.842D+00 0.185D+01 0.417D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.91D-06 MaxDP=1.38D-04 DE=-4.74D-08 OVMax= 1.01D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333155501562 Delta-E= -0.000000013198 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155501562 IErMin= 6 ErrMin= 1.43D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+01 0.623D+00 0.100D+01 0.521D+00-0.170D+01 0.225D+01 + Coeff: -0.170D+01 0.623D+00 0.100D+01 0.521D+00-0.170D+01 0.225D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.46D-04 DE=-1.32D-08 OVMax= 1.06D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333155514608 Delta-E= -0.000000013046 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 15 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155514608 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 9.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D+01 0.300D+01 0.175D+01-0.967D+00-0.582D+01 0.322D+01 + Coeff-Com: 0.413D+01 + Coeff: -0.432D+01 0.300D+01 0.175D+01-0.967D+00-0.582D+01 0.322D+01 + Coeff: 0.413D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.25D-04 MaxDP=1.71D-03 DE=-1.30D-08 OVMax= 1.26D-02 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333155594876 Delta-E= -0.000000080268 Rises=F Damp=F + DIIS: error= 6.36D-06 at cycle 16 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155594876 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 7.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.936D+01 0.824D+01 0.339D+01-0.223D+01-0.754D+01 0.330D+01 + Coeff-Com: 0.510D+01 0.101D+00 + Coeff: -0.936D+01 0.824D+01 0.339D+01-0.223D+01-0.754D+01 0.330D+01 + Coeff: 0.510D+01 0.101D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.47D-06 MaxDP=3.51D-05 DE=-8.03D-08 OVMax= 2.50D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333155595448 Delta-E= -0.000000000572 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 17 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155595448 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 7.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.930D+01 0.822D+01 0.319D+01-0.232D+01-0.820D+01 0.388D+01 + Coeff-Com: 0.558D+01 0.777D+00-0.827D+00 + Coeff: -0.930D+01 0.822D+01 0.319D+01-0.232D+01-0.820D+01 0.388D+01 + Coeff: 0.558D+01 0.777D+00-0.827D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.57D-07 MaxDP=1.02D-05 DE=-5.72D-10 OVMax= 6.63D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333155595110 Delta-E= 0.000000000338 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 18 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -186.333155595448 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 7.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D+01-0.477D+01-0.883D+00 0.759D+00 0.555D+00 0.457D+00 + Coeff-Com: -0.325D+00 0.138D+00 0.526D+01-0.450D+01 + Coeff: 0.430D+01-0.477D+01-0.883D+00 0.759D+00 0.555D+00 0.457D+00 + Coeff: -0.325D+00 0.138D+00 0.526D+01-0.450D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.45D-04 DE= 3.38D-10 OVMax= 1.03D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333155596548 Delta-E= -0.000000001438 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 19 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333155596548 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 7.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+01-0.135D+01-0.349D+00 0.247D+00 0.407D+00 0.419D-01 + Coeff-Com: -0.353D+00 0.840D-01 0.182D+01-0.198D+01 0.108D+01 + Coeff: 0.135D+01-0.135D+01-0.349D+00 0.247D+00 0.407D+00 0.419D-01 + Coeff: -0.353D+00 0.840D-01 0.182D+01-0.198D+01 0.108D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=1.07D-05 DE=-1.44D-09 OVMax= 6.11D-05 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333155596703 Delta-E= -0.000000000155 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 20 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333155596703 IErMin=12 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-14 BMatP= 7.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D+01 0.106D+01 0.220D+00-0.210D+00-0.401D+00 0.128D+00 + Coeff-Com: 0.243D+00 0.107D+00-0.114D+01 0.839D+00-0.125D-01 0.118D+01 + Coeff: -0.101D+01 0.106D+01 0.220D+00-0.210D+00-0.401D+00 0.128D+00 + Coeff: 0.243D+00 0.107D+00-0.114D+01 0.839D+00-0.125D-01 0.118D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.46D-08 MaxDP=1.39D-06 DE=-1.55D-10 OVMax= 9.54D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333155596703 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.04D-08 at cycle 21 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -186.333155596703 IErMin=12 ErrMin= 2.45D-08 + ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 8.06D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.832D-01 0.853D-01 0.208D-01-0.190D-01-0.241D-01 0.166D-03 + Coeff-Com: 0.198D-01-0.281D-02-0.112D+00 0.120D+00-0.379D-01-0.957D-02 + Coeff-Com: 0.104D+01 + Coeff: -0.832D-01 0.853D-01 0.208D-01-0.190D-01-0.241D-01 0.166D-03 + Coeff: 0.198D-01-0.281D-02-0.112D+00 0.120D+00-0.379D-01-0.957D-02 + Coeff: 0.104D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=2.52D-06 DE= 5.68D-14 OVMax= 1.82D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333155596703 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 9.54D-09 at cycle 22 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.333155596703 IErMin=14 ErrMin= 9.54D-09 + ErrMax= 9.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-15 BMatP= 8.06D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D-01-0.550D-01-0.125D-01 0.109D-01 0.210D-01-0.647D-02 + Coeff-Com: -0.119D-01-0.521D-02 0.656D-01-0.493D-01-0.119D-02-0.740D-01 + Coeff-Com: 0.530D-01 0.101D+01 + Coeff: 0.525D-01-0.550D-01-0.125D-01 0.109D-01 0.210D-01-0.647D-02 + Coeff: -0.119D-01-0.521D-02 0.656D-01-0.493D-01-0.119D-02-0.740D-01 + Coeff: 0.530D-01 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.16D-08 MaxDP=2.93D-07 DE=-1.14D-13 OVMax= 2.19D-06 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333155596703 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 8.45D-09 at cycle 23 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.333155596703 IErMin=15 ErrMin= 8.45D-09 + ErrMax= 8.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-15 BMatP= 8.26D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.818D-02-0.854D-02-0.200D-02 0.137D-02 0.615D-03 0.106D-02 + Coeff-Com: -0.258D-03 0.108D-02 0.129D-01-0.142D-01 0.107D-02 0.724D-03 + Coeff-Com: -0.728D-01-0.160D-01 0.109D+01 + Coeff: 0.818D-02-0.854D-02-0.200D-02 0.137D-02 0.615D-03 0.106D-02 + Coeff: -0.258D-03 0.108D-02 0.129D-01-0.142D-01 0.107D-02 0.724D-03 + Coeff: -0.728D-01-0.160D-01 0.109D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.39D-09 MaxDP=1.07D-07 DE=-1.71D-13 OVMax= 7.50D-07 + + SCF Done: E(UB3LYP) = -186.333155597 A.U. after 28 cycles + NFock= 28 Conv=0.74D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7434 S= 0.9119 + = 0.00000000000 + KE= 1.859194317612D+02 PE=-5.592452188968D+02 EE= 1.268352380423D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7434, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:08 2023, MaxMem= 1879048192 cpu: 19.1 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:08 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06811623D+00-1.61582596D-01 4.85196404D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004881099 0.003036689 0.008750369 + 2 8 -0.000675491 -0.005378118 0.010939317 + 3 1 -0.004167988 -0.002245313 -0.009327545 + 4 1 -0.000029993 0.004621429 -0.010369467 + 5 7 0.000027097 -0.000018585 0.000043161 + 6 1 -0.000034723 -0.000016101 -0.000035835 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010939317 RMS 0.005254476 + Leave Link 716 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019955997 RMS 0.005774721 + Search for a saddle point. + Step number 10 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38895 + R2 0.00834 0.39468 + R3 0.03751 -0.00388 0.35829 + R4 -0.01638 0.00010 0.01646 0.02011 + R5 -0.00464 0.00020 0.00292 -0.00480 0.39487 + A1 0.09059 0.00785 0.00419 0.00167 0.00050 + A2 0.06886 0.00339 0.00534 0.00657 0.00098 + A3 0.00129 -0.00011 0.00695 0.00840 -0.00343 + A4 0.00066 -0.00033 -0.00609 -0.00570 0.00222 + D1 0.01136 -0.00172 -0.00977 -0.00040 -0.00007 + D2 0.00195 -0.00017 -0.00487 0.00094 -0.00001 + D3 0.00168 -0.00020 -0.00430 0.00079 0.00005 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02680 0.19336 + A3 0.00023 0.00425 0.02270 + A4 -0.00071 0.00063 -0.00708 0.00302 + D1 -0.00547 -0.00969 -0.00004 -0.00204 0.03643 + D2 -0.00010 -0.00061 0.00089 -0.00041 -0.00081 + D3 -0.00003 0.00009 0.00094 -0.00051 -0.00103 + D2 D3 + D2 -0.00012 + D3 -0.00010 -0.00001 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00052 -0.00001 0.00023 0.01192 0.03100 + Eigenvalues --- 0.17233 0.22923 0.34887 0.39468 0.39519 + Eigenvalues --- 0.472631000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 R4 R3 + 1 0.77963 0.61063 0.12360 -0.05628 0.02397 + R1 A2 A3 A1 R5 + 1 -0.01378 0.00737 -0.00463 0.00435 -0.00183 + Eigenvalue 2 is -7.54D-06 should be greater than 0.000000 Eigenvector: + D3 D2 A4 A3 R4 + 1 0.66374 -0.58343 0.44733 0.10231 0.09137 + A2 R1 R3 R5 R2 + 1 -0.01061 0.00458 0.00114 -0.00055 0.00047 + RFO step: Lambda0=2.468808406D-06 Lambda=-8.16634312D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.071 + Iteration 1 RMS(Cart)= 0.02241040 RMS(Int)= 0.00261440 + Iteration 2 RMS(Cart)= 0.00061721 RMS(Int)= 0.00000100 + Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59089 -0.00036 0.00000 -0.00055 -0.00055 2.59035 + R2 1.94689 0.00003 0.00000 -0.00005 -0.00005 1.94684 + R3 1.83671 0.00134 0.00000 0.00006 0.00006 1.83677 + R4 3.68209 -0.00003 0.00000 -0.00967 -0.00967 3.67242 + R5 1.96276 -0.00005 0.00000 0.00005 0.00005 1.96280 + A1 1.77149 0.00004 0.00000 0.00004 0.00004 1.77153 + A2 1.82578 0.00007 0.00000 0.00115 0.00115 1.82693 + A3 3.02559 -0.00002 0.00000 -0.01054 -0.01054 3.01505 + A4 2.87395 0.00002 0.00000 -0.04694 -0.04694 2.82701 + D1 -2.50583 -0.01996 0.00000 0.00000 0.00000 -2.50583 + D2 1.10992 -0.00000 0.00000 0.05884 0.05884 1.16875 + D3 0.02566 -0.00001 0.00000 -0.07456 -0.07456 -0.04890 + Item Value Threshold Converged? + Maximum Force 0.001338 0.000450 NO + RMS Force 0.000419 0.000300 NO + Maximum Displacement 0.041579 0.001800 NO + RMS Displacement 0.022432 0.001200 NO + Predicted change in Energy=-4.361071D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.842664 -1.548287 -0.031052 + 2 8 0 -0.697358 -2.221199 -0.369319 + 3 1 0 -2.396492 -2.295341 0.412288 + 4 1 0 0.017129 -1.577390 -0.228776 + 5 7 0 1.391409 -0.305615 0.291412 + 6 1 0 1.994188 0.318984 0.861826 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370752 0.000000 + 3 H 1.030226 1.871754 0.000000 + 4 H 1.870501 0.971975 2.598458 0.000000 + 5 N 3.479576 2.910151 4.280399 1.943361 0.000000 + 6 H 4.359515 3.900342 5.129801 2.948628 1.038672 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.63D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.370731 -0.572734 -0.093009 + 2 8 0 0.743805 0.641978 0.008977 + 3 1 0 2.147456 -0.459681 0.574286 + 4 1 0 -0.202877 0.438308 -0.074972 + 5 7 0 -2.073859 -0.084955 -0.027294 + 6 1 0 -2.973117 -0.510633 0.270988 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.4992431 4.6162236 4.1791171 + Leave Link 202 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.2059569427 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001367 -0.000037 -0.000352 Ang= -0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7433 S= 0.9119 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.284119610298 + Leave Link 401 at Thu Jul 27 13:03:09 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332779349351 + DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332779349351 IErMin= 1 ErrMin= 1.90D-03 + ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-04 BMatP= 6.62D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.714 Goal= None Shift= 0.000 + Gap= 0.740 Goal= None Shift= 0.000 + GapD= 0.714 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.40D-04 MaxDP=3.28D-03 OVMax= 1.28D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333110774020 Delta-E= -0.000331424669 Rises=F Damp=F + DIIS: error= 7.07D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333110774020 IErMin= 2 ErrMin= 7.07D-04 + ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 6.62D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.40D-05 MaxDP=8.93D-04 DE=-3.31D-04 OVMax= 6.03D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333146220555 Delta-E= -0.000035446534 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333146220555 IErMin= 3 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 3.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 + Coeff-Com: -0.927D-02-0.137D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.925D-02-0.137D+00 0.115D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.50D-05 MaxDP=3.94D-04 DE=-3.54D-05 OVMax= 2.93D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333151050754 Delta-E= -0.000004830200 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333151050754 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 4.56D-06 + IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 + Coeff-Com: 0.943D-02-0.264D+00 0.761D+00 0.494D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.417D-02-0.117D+00 0.337D+00 0.776D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.09D-04 DE=-4.83D-06 OVMax= 9.77D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333151127902 Delta-E= -0.000000077148 Rises=F Damp=F + DIIS: error= 2.02D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333151127902 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 4.56D-06 + IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 + Coeff-Com: 0.943D-02-0.139D+00 0.330D-01 0.629D+00 0.467D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.488D+00 0.512D+00 + Coeff: 0.389D-02-0.572D-01 0.136D-01 0.546D+00 0.493D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=1.86D-04 DE=-7.71D-08 OVMax= 6.77D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.333152834058 Delta-E= -0.000001706156 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333152834058 IErMin= 6 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 4.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-04 0.105D-01-0.100D+00-0.635D-01 0.145D+00 0.101D+01 + Coeff: -0.333D-04 0.105D-01-0.100D+00-0.635D-01 0.145D+00 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=5.34D-05 DE=-1.71D-06 OVMax= 3.68D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.333153942205 Delta-E= -0.000001108147 Rises=F Damp=F + DIIS: error= 6.79D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333153942205 IErMin= 1 ErrMin= 6.79D-06 + ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=5.34D-05 DE=-1.11D-06 OVMax= 7.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333153945405 Delta-E= -0.000000003200 Rises=F Damp=F + DIIS: error= 6.15D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333153945405 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.550D+00 0.450D+00 + Coeff: 0.550D+00 0.450D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=1.77D-05 DE=-3.20D-09 OVMax= 4.07D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333153951817 Delta-E= -0.000000006412 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333153951817 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D+00 0.237D+00 0.506D+00 + Coeff: 0.256D+00 0.237D+00 0.506D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=4.91D-06 DE=-6.41D-09 OVMax= 3.70D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333153953998 Delta-E= -0.000000002181 Rises=F Damp=F + DIIS: error= 6.18D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333153953998 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00-0.837D-01 0.315D+00 0.904D+00 + Coeff: -0.135D+00-0.837D-01 0.315D+00 0.904D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.21D-07 MaxDP=1.15D-05 DE=-2.18D-09 OVMax= 8.31D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333153958675 Delta-E= -0.000000004677 Rises=F Damp=F + DIIS: error= 6.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333153958675 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-01 0.475D-02-0.145D+00-0.136D+00 0.126D+01 + Coeff: 0.149D-01 0.475D-02-0.145D+00-0.136D+00 0.126D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.18D-07 MaxDP=1.24D-05 DE=-4.68D-09 OVMax= 9.32D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333153963884 Delta-E= -0.000000005210 Rises=F Damp=F + DIIS: error= 6.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333153963884 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00 0.769D-01-0.153D+00-0.477D+00-0.106D+00 0.155D+01 + Coeff: 0.108D+00 0.769D-01-0.153D+00-0.477D+00-0.106D+00 0.155D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.89D-05 DE=-5.21D-09 OVMax= 1.42D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333153971808 Delta-E= -0.000000007924 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333153971808 IErMin= 2 ErrMin= 6.15D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01 0.254D-01 0.238D+00 0.101D+00-0.135D+01-0.164D+01 + Coeff-Com: 0.361D+01 + Coeff: 0.193D-01 0.254D-01 0.238D+00 0.101D+00-0.135D+01-0.164D+01 + Coeff: 0.361D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=6.48D-05 DE=-7.92D-09 OVMax= 4.83D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333153998690 Delta-E= -0.000000026882 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333153998690 IErMin= 8 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.785D-01-0.644D-01 0.139D+00 0.495D+00 0.132D+01-0.257D+01 + Coeff-Com: -0.448D+01 0.624D+01 + Coeff: -0.785D-01-0.644D-01 0.139D+00 0.495D+00 0.132D+01-0.257D+01 + Coeff: -0.448D+01 0.624D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=3.36D-04 DE=-2.69D-08 OVMax= 2.51D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333154134755 Delta-E= -0.000000136066 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333154134755 IErMin= 9 ErrMin= 5.84D-06 + ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 19.64 CofMax= 10.00 Det=-2.43D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 19.20 CofMax= 10.00 Det=-2.55D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.43 CofMax= 10.00 Det=-3.97D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.282D-01 0.188D+01 0.189D+00-0.916D+01 0.555D+01 0.251D+01 + Coeff: 0.282D-01 0.188D+01 0.189D+00-0.916D+01 0.555D+01 0.251D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.69D-05 MaxDP=9.01D-04 DE=-1.36D-07 OVMax= 6.78D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333154473317 Delta-E= -0.000000338561 Rises=F Damp=F + DIIS: error= 5.13D-06 at cycle 10 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333154473317 IErMin= 7 ErrMin= 5.13D-06 + ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-01 0.178D+01 0.212D+00-0.870D+01 0.540D+01 0.217D+01 + Coeff-Com: 0.126D+00 + Coeff: 0.122D-01 0.178D+01 0.212D+00-0.870D+01 0.540D+01 0.217D+01 + Coeff: 0.126D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=2.08D-05 DE=-3.39D-07 OVMax= 1.57D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333154480681 Delta-E= -0.000000007364 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 11 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333154480681 IErMin= 8 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 28.35 CofMax= 10.00 Det=-4.52D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 25.56 CofMax= 10.00 Det=-5.01D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 24.64 CofMax= 10.00 Det=-5.06D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 24.37 CofMax= 10.00 Det=-5.08D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 24.62 CofMax= 10.00 Det=-5.64D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 24.74 CofMax= 10.00 Det=-5.66D-13 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 12.72 CofMax= 10.00 Det=-2.24D-12 + Coeff-Com: -0.117D+02 0.127D+02 + Coeff: -0.117D+02 0.127D+02 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.87D-05 MaxDP=2.51D-04 DE=-7.36D-09 OVMax= 1.90D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333154567679 Delta-E= -0.000000086998 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 12 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333154567679 IErMin= 3 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.906D+01 0.962D+01 0.444D+00 + Coeff: -0.906D+01 0.962D+01 0.444D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=5.57D-05 DE=-8.70D-08 OVMax= 4.24D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333154586667 Delta-E= -0.000000018988 Rises=F Damp=F + DIIS: error= 4.95D-06 at cycle 13 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333154586667 IErMin= 4 ErrMin= 4.95D-06 + ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-10 BMatP= 9.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D+01 0.323D+01 0.223D+00 0.745D+00 + Coeff: -0.320D+01 0.323D+01 0.223D+00 0.745D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.82D-06 MaxDP=5.09D-05 DE=-1.90D-08 OVMax= 3.88D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333154603866 Delta-E= -0.000000017199 Rises=F Damp=F + DIIS: error= 4.91D-06 at cycle 14 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154603866 IErMin= 5 ErrMin= 4.91D-06 + ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 7.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 13.03 CofMax= 10.00 Det=-7.15D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.152D+00-0.500D-01 0.194D+00 0.101D+01 + Coeff: -0.152D+00-0.500D-01 0.194D+00 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.26D-06 MaxDP=5.67D-05 DE=-1.72D-08 OVMax= 4.32D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333154622879 Delta-E= -0.000000019014 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154622879 IErMin= 5 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 7.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 11.11 CofMax= 10.00 Det=-2.00D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.818D+00-0.385D+01-0.157D+01 0.724D+01 + Coeff: -0.818D+00-0.385D+01-0.157D+01 0.724D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.83D-05 MaxDP=6.41D-04 DE=-1.90D-08 OVMax= 4.90D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333154826277 Delta-E= -0.000000203398 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154826277 IErMin= 5 ErrMin= 4.40D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 6.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.81 CofMax= 10.00 Det=-1.40D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.176D+01-0.228D+01 0.404D+01 0.101D+01 + Coeff: -0.176D+01-0.228D+01 0.404D+01 0.101D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=3.27D-04 DE=-2.03D-07 OVMax= 2.51D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333154922133 Delta-E= -0.000000095856 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333154922133 IErMin= 5 ErrMin= 4.13D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.484D+01-0.393D+01 0.818D+01 0.401D+00 0.118D+01 + Coeff: -0.484D+01-0.393D+01 0.818D+01 0.401D+00 0.118D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.89D-05 MaxDP=1.18D-03 DE=-9.59D-08 OVMax= 9.01D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333155216996 Delta-E= -0.000000294863 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333155216996 IErMin= 5 ErrMin= 4.13D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D+01-0.533D+01 0.712D+01 0.220D+01 0.123D+01-0.329D+00 + Coeff: -0.389D+01-0.533D+01 0.712D+01 0.220D+01 0.123D+01-0.329D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.51D-05 MaxDP=4.74D-04 DE=-2.95D-07 OVMax= 3.56D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333155311048 Delta-E= -0.000000094052 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155311048 IErMin= 5 ErrMin= 4.13D-06 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 13.59 CofMax= 10.00 Det=-1.53D-12 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.113D+01-0.486D+00-0.171D+01-0.111D+01 0.654D+01-0.336D+01 + Coeff: 0.113D+01-0.486D+00-0.171D+01-0.111D+01 0.654D+01-0.336D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.06D-05 MaxDP=4.15D-04 DE=-9.41D-08 OVMax= 3.10D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333155387538 Delta-E= -0.000000076490 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333155387538 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D+01-0.827D+00-0.357D+01-0.107D+01 0.940D+01-0.546D+01 + Coeff-Com: 0.119D+01 + Coeff: 0.133D+01-0.827D+00-0.357D+01-0.107D+01 0.940D+01-0.546D+01 + Coeff: 0.119D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.35D-04 MaxDP=3.25D-03 DE=-7.65D-08 OVMax= 2.38D-02 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333155619098 Delta-E= -0.000000231560 Rises=F Damp=F + DIIS: error= 4.32D-05 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333155619098 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-01-0.403D+00-0.182D+01-0.697D+00 0.791D+01-0.538D+01 + Coeff-Com: 0.127D+01 0.149D+00 + Coeff: -0.299D-01-0.403D+00-0.182D+01-0.697D+00 0.791D+01-0.538D+01 + Coeff: 0.127D+01 0.149D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.31D-05 MaxDP=3.30D-04 DE=-2.32D-07 OVMax= 2.35D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333155631106 Delta-E= -0.000000012008 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333155631106 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D+01 0.509D+00 0.301D+01 0.669D+00-0.218D-01-0.166D+01 + Coeff-Com: 0.680D+00-0.320D+01 0.436D+01 + Coeff: -0.334D+01 0.509D+00 0.301D+01 0.669D+00-0.218D-01-0.166D+01 + Coeff: 0.680D+00-0.320D+01 0.436D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.84D-05 MaxDP=4.02D-04 DE=-1.20D-08 OVMax= 2.87D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333155646387 Delta-E= -0.000000015281 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 23 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333155646387 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D+01 0.417D+00 0.218D+01 0.461D+00-0.223D+00-0.100D+01 + Coeff-Com: 0.424D+00-0.299D+01 0.344D+01 0.707D+00 + Coeff: -0.242D+01 0.417D+00 0.218D+01 0.461D+00-0.223D+00-0.100D+01 + Coeff: 0.424D+00-0.299D+01 0.344D+01 0.707D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.89D-06 MaxDP=4.70D-05 DE=-1.53D-08 OVMax= 2.86D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333155654368 Delta-E= -0.000000007981 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 24 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333155654368 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D+00 0.239D+00 0.865D-01-0.456D-01 0.102D+01-0.809D+00 + Coeff-Com: 0.210D+00-0.747D+00 0.727D+00-0.117D+01 0.209D+01 + Coeff: -0.603D+00 0.239D+00 0.865D-01-0.456D-01 0.102D+01-0.809D+00 + Coeff: 0.210D+00-0.747D+00 0.727D+00-0.117D+01 0.209D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=2.60D-05 DE=-7.98D-09 OVMax= 1.25D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333155661130 Delta-E= -0.000000006763 Rises=F Damp=F + DIIS: error= 8.39D-06 at cycle 25 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333155661130 IErMin= 4 ErrMin= 4.13D-06 + ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D+00 0.132D+00 0.221D+00 0.372D-01 0.120D+00-0.225D+00 + Coeff-Com: 0.741D-01-0.162D+00 0.332D+00-0.235D+00-0.560D+00 0.163D+01 + Coeff: -0.361D+00 0.132D+00 0.221D+00 0.372D-01 0.120D+00-0.225D+00 + Coeff: 0.741D-01-0.162D+00 0.332D+00-0.235D+00-0.560D+00 0.163D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=2.68D-05 DE=-6.76D-09 OVMax= 1.64D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333155662618 Delta-E= -0.000000001488 Rises=F Damp=F + DIIS: error= 2.47D-06 at cycle 26 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333155662618 IErMin=13 ErrMin= 2.47D-06 + ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D-01-0.786D-03 0.944D-01 0.237D-01-0.953D-01 0.177D-01 + Coeff-Com: 0.364D-02-0.509D-01 0.937D-01 0.851D-01-0.383D+00 0.192D+00 + Coeff-Com: 0.108D+01 + Coeff: -0.598D-01-0.786D-03 0.944D-01 0.237D-01-0.953D-01 0.177D-01 + Coeff: 0.364D-02-0.509D-01 0.937D-01 0.851D-01-0.383D+00 0.192D+00 + Coeff: 0.108D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=4.44D-06 DE=-1.49D-09 OVMax= 1.71D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333155663 A.U. after 33 cycles + NFock= 32 Conv=0.18D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7419 S= 0.9114 + = 0.00000000000 + KE= 1.859197209802D+02 PE=-5.593364263350D+02 EE= 1.268775927495D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7419, after 0.7677 + Leave Link 502 at Thu Jul 27 13:03:13 2023, MaxMem= 1879048192 cpu: 22.0 elap: 3.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333155662758 Grad=1.111D-06 Max rot= 0.0000 deg. + QCNR: CnvC1=1.11D-11 CnvC2=1.11D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=2.59D-08 Max=6.13D-07 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.17D-08 Max=5.62D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=4.77D-09 Max=6.44D-08 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=3.06D-09 Max=5.84D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.78D-09 Max=1.72D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-09 Max=2.67D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-09 Max=1.53D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=3.87D-10 Max=5.01D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-10 Max=1.50D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.55D-11 Max=5.79D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=7.41D-12 Max=1.31D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-12 Max=1.32D-11 NDo= 1 + Linear equations converged to 1.111D-11 1.111D-10 after 11 iterations. + Angle between quadratic step and gradient= 85.16 degrees. + ILin= 1 X=0.000D+00 Y=-1.863331556628D+02 DE= 0.00D+00 F= -1.52D-12 + ILin= 2 X=1.000D+00 Y=-1.863331556628D+02 DE=-7.11D-13 + Iteration 2 EE= -186.333155662758 Delta-E= -0.000000000001 Grad=1.305D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333155663 a.u. after 2 cycles + Convg = 0.1305D-07 13 Fock formations. + S**2 = 1.7419 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7419 S= 0.9114 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7419, after 0.7677 + Leave Link 508 at Thu Jul 27 13:03:14 2023, MaxMem= 1879048192 cpu: 12.0 elap: 1.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:14 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.05127573D+00-1.78307330D-01 5.06419184D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004949912 0.003202963 0.008658216 + 2 8 -0.000817263 -0.005316205 0.011046914 + 3 1 -0.004213532 -0.002436408 -0.009272487 + 4 1 0.000097497 0.004578048 -0.010443681 + 5 7 0.000007675 0.000011551 0.000059902 + 6 1 -0.000024289 -0.000039948 -0.000048865 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011046914 RMS 0.005272599 + Leave Link 716 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019978142 RMS 0.005786065 + Search for a saddle point. + Step number 11 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + 11 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38899 + R2 0.00833 0.39468 + R3 0.03732 -0.00384 0.35923 + R4 -0.01651 0.00013 0.01713 0.01993 + R5 -0.00463 0.00020 0.00288 -0.00480 0.39487 + A1 0.09057 0.00785 0.00427 0.00170 0.00050 + A2 0.06886 0.00339 0.00530 0.00650 0.00100 + A3 0.00107 -0.00007 0.00802 0.00819 -0.00346 + A4 -0.00013 -0.00017 -0.00219 -0.00561 0.00199 + D1 0.01133 -0.00172 -0.00964 -0.00021 -0.00007 + D2 0.00204 -0.00033 -0.00600 0.00101 0.00010 + D3 0.00149 -0.00021 -0.00357 0.00080 0.00003 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02680 0.19335 + A3 0.00027 0.00418 0.02243 + A4 -0.00049 0.00065 -0.00711 0.00330 + D1 -0.00546 -0.00970 0.00024 -0.00113 0.03644 + D2 -0.00027 -0.00066 0.00087 -0.00024 -0.00144 + D3 -0.00003 0.00005 0.00088 -0.00033 -0.00097 + D2 D3 + D2 -0.00017 + D3 -0.00009 0.00006 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00065 0.00007 0.00044 0.01194 0.03062 + Eigenvalues --- 0.17232 0.22931 0.34978 0.39470 0.39518 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 R4 A3 + 1 0.85160 0.42956 -0.25102 -0.13349 -0.09010 + R3 R1 A2 A1 R5 + 1 0.02692 -0.01811 0.01499 0.00529 -0.00186 + RFO step: Lambda0=5.648407485D-06 Lambda=-9.66648353D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.771 + Iteration 1 RMS(Cart)= 0.02181184 RMS(Int)= 0.00121344 + Iteration 2 RMS(Cart)= 0.00165332 RMS(Int)= 0.00000782 + Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.89D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59035 -0.00039 0.00000 -0.00018 -0.00018 2.59017 + R2 1.94684 0.00004 0.00000 0.00007 0.00007 1.94692 + R3 1.83677 0.00156 0.00000 0.00187 0.00187 1.83863 + R4 3.67242 -0.00003 0.00000 0.00873 0.00873 3.68115 + R5 1.96280 -0.00006 0.00000 -0.00014 -0.00014 1.96266 + A1 1.77153 0.00006 0.00000 0.00020 0.00020 1.77172 + A2 1.82693 0.00006 0.00000 -0.00074 -0.00074 1.82619 + A3 3.01505 -0.00003 0.00000 0.01241 0.01241 3.02746 + A4 2.82701 0.00003 0.00000 0.04699 0.04699 2.87401 + D1 -2.50583 -0.01998 0.00000 0.00000 0.00000 -2.50583 + D2 1.16875 0.00001 0.00000 -0.07451 -0.07451 1.09424 + D3 -0.04890 0.00000 0.00000 0.01351 0.01351 -0.03539 + Item Value Threshold Converged? + Maximum Force 0.001565 0.000450 NO + RMS Force 0.000488 0.000300 NO + Maximum Displacement 0.038864 0.001800 NO + RMS Displacement 0.023004 0.001200 NO + Predicted change in Energy=-1.903917D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.845283 -1.548691 -0.023311 + 2 8 0 -0.702913 -2.218257 -0.377390 + 3 1 0 -2.403515 -2.304067 0.400041 + 4 1 0 0.014774 -1.580667 -0.219083 + 5 7 0 1.392554 -0.310104 0.311978 + 6 1 0 2.010593 0.332940 0.844144 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370657 0.000000 + 3 H 1.030263 1.871846 0.000000 + 4 H 1.870605 0.972964 2.598989 0.000000 + 5 N 3.482830 2.916721 4.288797 1.947981 0.000000 + 6 H 4.377305 3.919678 5.160948 2.962370 1.038595 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.52D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.370792 -0.574698 -0.090441 + 2 8 0 0.747679 0.642377 0.005260 + 3 1 0 2.155544 -0.456144 0.566485 + 4 1 0 -0.201148 0.438983 -0.065569 + 5 7 0 -2.076739 -0.085142 -0.019955 + 6 1 0 -2.994195 -0.502979 0.229778 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.5414340 4.6001254 4.1635842 + Leave Link 202 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1565272374 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000768 0.000002 0.000430 Ang= 0.10 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7421 S= 0.9114 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.283886970415 + Leave Link 401 at Thu Jul 27 13:03:15 2023, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.332715018400 + DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.332715018400 IErMin= 1 ErrMin= 2.49D-03 + ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-04 BMatP= 7.91D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.714 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + GapD= 0.714 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.64D-04 MaxDP=4.72D-03 OVMax= 1.40D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.333107186495 Delta-E= -0.000392168095 Rises=F Damp=F + DIIS: error= 7.22D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333107186495 IErMin= 2 ErrMin= 7.22D-04 + ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-05 BMatP= 7.91D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 + Coeff-Com: -0.104D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.103D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.06D-05 MaxDP=1.18D-03 DE=-3.92D-04 OVMax= 6.62D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.333148335960 Delta-E= -0.000041149465 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333148335960 IErMin= 3 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 3.92D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: -0.164D-01-0.693D-01 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.163D-01-0.691D-01 0.109D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.87D-05 MaxDP=5.08D-04 DE=-4.11D-05 OVMax= 3.01D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.333154255751 Delta-E= -0.000005919792 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333154255751 IErMin= 4 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 5.65D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: 0.884D-02-0.244D+00 0.653D+00 0.582D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.882D-02-0.244D+00 0.652D+00 0.583D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=1.92D-04 DE=-5.92D-06 OVMax= 1.19D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.333156002202 Delta-E= -0.000001746450 Rises=F Damp=F + DIIS: error= 6.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333156002202 IErMin= 5 ErrMin= 6.87D-05 + ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 5.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.988D-02-0.159D+00 0.176D+00 0.367D+00 0.607D+00 + Coeff: 0.988D-02-0.159D+00 0.176D+00 0.367D+00 0.607D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.15D-06 MaxDP=9.29D-05 DE=-1.75D-06 OVMax= 5.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.333156698753 Delta-E= -0.000000696552 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333156698753 IErMin= 1 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.15D-06 MaxDP=9.29D-05 DE=-6.97D-07 OVMax= 2.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333156689933 Delta-E= 0.000000008820 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.333156698753 IErMin= 1 ErrMin= 1.80D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D+00 0.393D+00 + Coeff: 0.607D+00 0.393D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=3.43D-05 DE= 8.82D-09 OVMax= 1.03D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333156745044 Delta-E= -0.000000055111 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333156745044 IErMin= 3 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D+00 0.194D+00 0.621D+00 + Coeff: 0.185D+00 0.194D+00 0.621D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.15D-07 MaxDP=1.33D-05 DE=-5.51D-08 OVMax= 3.64D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333156750246 Delta-E= -0.000000005202 Rises=F Damp=F + DIIS: error= 4.05D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333156750246 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D+00-0.987D-01 0.264D+00 0.106D+01 + Coeff: -0.222D+00-0.987D-01 0.264D+00 0.106D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.20D-05 DE=-5.20D-09 OVMax= 6.69D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333156754686 Delta-E= -0.000000004439 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333156754686 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 3.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.982D-01-0.493D-01 0.493D-01 0.396D+00 0.702D+00 + Coeff: -0.982D-01-0.493D-01 0.493D-01 0.396D+00 0.702D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.97D-07 MaxDP=5.41D-06 DE=-4.44D-09 OVMax= 3.76D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333156756175 Delta-E= -0.000000001490 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333156756175 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 7.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-01 0.503D-02-0.455D-01-0.966D-01 0.195D+00 0.927D+00 + Coeff: 0.150D-01 0.503D-02-0.455D-01-0.966D-01 0.195D+00 0.927D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.07D-07 MaxDP=7.24D-06 DE=-1.49D-09 OVMax= 5.07D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333156758084 Delta-E= -0.000000001909 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333156758084 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 5.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-01 0.107D-01-0.154D-01-0.804D-01-0.982D-01 0.187D+00 + Coeff-Com: 0.976D+00 + Coeff: 0.203D-01 0.107D-01-0.154D-01-0.804D-01-0.982D-01 0.187D+00 + Coeff: 0.976D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.21D-07 MaxDP=7.54D-06 DE=-1.91D-09 OVMax= 5.27D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333156760053 Delta-E= -0.000000001968 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333156760053 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 5.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D-01-0.211D-01 0.347D-01 0.170D+00 0.143D+00-0.517D+00 + Coeff-Com: -0.160D+01 0.284D+01 + Coeff: -0.415D-01-0.211D-01 0.347D-01 0.170D+00 0.143D+00-0.517D+00 + Coeff: -0.160D+01 0.284D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.98D-05 DE=-1.97D-09 OVMax= 1.38D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333156765202 Delta-E= -0.000000005150 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333156765202 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 5.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-01 0.957D-02-0.128D-01-0.104D+00-0.647D-01 0.702D+00 + Coeff-Com: 0.115D+01-0.858D+01 0.788D+01 + Coeff: 0.241D-01 0.957D-02-0.128D-01-0.104D+00-0.647D-01 0.702D+00 + Coeff: 0.115D+01-0.858D+01 0.788D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.75D-06 MaxDP=1.27D-04 DE=-5.15D-09 OVMax= 8.88D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333156797835 Delta-E= -0.000000032633 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333156797835 IErMin= 4 ErrMin= 4.05D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 5.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00 0.643D-01-0.109D+00-0.559D+00-0.532D+00 0.180D+01 + Coeff-Com: 0.627D+01-0.975D+01-0.725D+00 0.442D+01 + Coeff: 0.130D+00 0.643D-01-0.109D+00-0.559D+00-0.532D+00 0.180D+01 + Coeff: 0.627D+01-0.975D+01-0.725D+00 0.442D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.05D-05 MaxDP=4.40D-04 DE=-3.26D-08 OVMax= 3.09D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333156906574 Delta-E= -0.000000108738 Rises=F Damp=F + DIIS: error= 3.79D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333156906574 IErMin=11 ErrMin= 3.79D-06 + ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 4.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D-01-0.778D-02 0.477D-01 0.624D-01-0.424D-01-0.334D+00 + Coeff-Com: -0.562D+00 0.666D+01-0.794D+01 0.684D+00 0.246D+01 + Coeff: -0.254D-01-0.778D-02 0.477D-01 0.624D-01-0.424D-01-0.334D+00 + Coeff: -0.562D+00 0.666D+01-0.794D+01 0.684D+00 0.246D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.62D-05 MaxDP=8.07D-04 DE=-1.09D-07 OVMax= 5.70D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157086806 Delta-E= -0.000000180232 Rises=F Damp=F + DIIS: error= 3.27D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157086806 IErMin=12 ErrMin= 3.27D-06 + ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 4.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 51.52 CofMax= 10.00 Det=-2.22D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 34.80 CofMax= 10.00 Det=-4.94D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 30.60 CofMax= 10.00 Det=-5.55D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 31.43 CofMax= 10.00 Det=-5.89D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 31.96 CofMax= 10.00 Det=-6.33D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 30.94 CofMax= 10.00 Det=-6.51D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.20 CofMax= 10.00 Det=-1.48D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.14 CofMax= 10.00 Det=-1.48D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.163D+01-0.440D+00 0.355D+01-0.474D+00 + Coeff: -0.163D+01-0.440D+00 0.355D+01-0.474D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.98D-06 MaxDP=7.13D-05 DE=-1.80D-07 OVMax= 5.06D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157071828 Delta-E= 0.000000014978 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.333157086806 IErMin= 4 ErrMin= 3.27D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 4.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+01 0.141D+00 0.301D+01 0.308D-01-0.322D+00 + Coeff: -0.186D+01 0.141D+00 0.301D+01 0.308D-01-0.322D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=4.10D-05 DE= 1.50D-08 OVMax= 2.91D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157080457 Delta-E= -0.000000008629 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin= -186.333157086806 IErMin= 4 ErrMin= 3.27D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-10 BMatP= 4.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 17.26 CofMax= 10.00 Det=-1.06D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.114D+01 0.347D+00 0.514D+01-0.998D+01 0.664D+01 + Coeff: -0.114D+01 0.347D+00 0.514D+01-0.998D+01 0.664D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.66D-03 DE=-8.63D-09 OVMax= 1.19D-02 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157373373 Delta-E= -0.000000292916 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157373373 IErMin= 3 ErrMin= 3.27D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 4.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.78 CofMax= 10.00 Det=-8.17D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.75 CofMax= 10.00 Det=-1.39D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.386D+01-0.917D+01 0.607D+01 0.251D+00 + Coeff: 0.386D+01-0.917D+01 0.607D+01 0.251D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.32D-05 MaxDP=7.49D-04 DE=-2.93D-07 OVMax= 5.40D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157255435 Delta-E= 0.000000117937 Rises=F Damp=F + DIIS: error= 2.71D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.333157373373 IErMin= 5 ErrMin= 2.71D-06 + ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 5.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.763D+00-0.410D+01 0.277D+01 0.324D+00 0.125D+01 + Coeff: 0.763D+00-0.410D+01 0.277D+01 0.324D+00 0.125D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.75D-05 MaxDP=9.49D-04 DE= 1.18D-07 OVMax= 6.85D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157402220 Delta-E= -0.000000146785 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157402220 IErMin= 5 ErrMin= 2.71D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 13.07 CofMax= 10.00 Det=-2.15D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.788D+00-0.939D-01-0.181D+00 0.104D+01 0.102D+01 + Coeff: -0.788D+00-0.939D-01-0.181D+00 0.104D+01 0.102D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.70D-05 MaxDP=6.54D-04 DE=-1.47D-07 OVMax= 4.76D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157481915 Delta-E= -0.000000079695 Rises=F Damp=F + DIIS: error= 4.10D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157481915 IErMin= 4 ErrMin= 2.71D-06 + ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.634D-01 0.177D+00-0.138D+01 0.436D+00-0.146D+01 0.316D+01 + Coeff: 0.634D-01 0.177D+00-0.138D+01 0.436D+00-0.146D+01 0.316D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.04D-05 MaxDP=8.33D-04 DE=-7.97D-08 OVMax= 6.12D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333157558174 Delta-E= -0.000000076259 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157558174 IErMin= 7 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D+00 0.259D+00-0.789D+00-0.741D+00-0.226D+01 0.257D+01 + Coeff-Com: 0.136D+01 + Coeff: 0.602D+00 0.259D+00-0.789D+00-0.741D+00-0.226D+01 0.257D+01 + Coeff: 0.136D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.47D-03 DE=-7.63D-08 OVMax= 1.10D-02 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333157618048 Delta-E= -0.000000059874 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157618048 IErMin= 7 ErrMin= 1.11D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 7.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D+00 0.106D+00-0.609D+00 0.261D-01-0.105D+01 0.941D+00 + Coeff-Com: 0.748D+00 0.592D+00 + Coeff: 0.248D+00 0.106D+00-0.609D+00 0.261D-01-0.105D+01 0.941D+00 + Coeff: 0.748D+00 0.592D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.62D-06 MaxDP=4.03D-05 DE=-5.99D-08 OVMax= 2.63D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333157618213 Delta-E= -0.000000000165 Rises=F Damp=F + DIIS: error= 3.52D-07 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157618213 IErMin= 9 ErrMin= 3.52D-07 + ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 7.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-01-0.867D-02 0.107D+00-0.122D+00 0.102D+00-0.111D+00 + Coeff-Com: 0.502D-01-0.186D+00 0.121D+01 + Coeff: -0.366D-01-0.867D-02 0.107D+00-0.122D+00 0.102D+00-0.111D+00 + Coeff: 0.502D-01-0.186D+00 0.121D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=2.20D-04 DE=-1.65D-10 OVMax= 1.66D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333157619114 Delta-E= -0.000000000901 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157619114 IErMin= 9 ErrMin= 3.52D-07 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D+00-0.513D-01 0.141D+00 0.133D+00 0.469D+00-0.509D+00 + Coeff-Com: -0.246D+00-0.388D+00 0.962D+00 0.627D+00 + Coeff: -0.138D+00-0.513D-01 0.141D+00 0.133D+00 0.469D+00-0.509D+00 + Coeff: -0.246D+00-0.388D+00 0.962D+00 0.627D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=1.86D-05 DE=-9.01D-10 OVMax= 1.15D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333157619252 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 1.48D-08 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157619252 IErMin=11 ErrMin= 1.48D-08 + ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-01-0.168D-01 0.440D-01 0.378D-01 0.139D+00-0.149D+00 + Coeff-Com: -0.796D-01-0.117D+00 0.216D+00 0.184D+00 0.779D+00 + Coeff: -0.360D-01-0.168D-01 0.440D-01 0.378D-01 0.139D+00-0.149D+00 + Coeff: -0.796D-01-0.117D+00 0.216D+00 0.184D+00 0.779D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.52D-07 MaxDP=7.45D-06 DE=-1.38D-10 OVMax= 5.60D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333157619253 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 8.14D-08 at cycle 24 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157619253 IErMin=11 ErrMin= 1.48D-08 + ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-13 BMatP= 2.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-01 0.618D-02-0.163D-01-0.131D-01-0.503D-01 0.546D-01 + Coeff-Com: 0.280D-01 0.450D-01-0.105D+00-0.222D-01-0.174D+00 0.123D+01 + Coeff: 0.138D-01 0.618D-02-0.163D-01-0.131D-01-0.503D-01 0.546D-01 + Coeff: 0.280D-01 0.450D-01-0.105D+00-0.222D-01-0.174D+00 0.123D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.13D-08 MaxDP=4.02D-07 DE=-1.59D-12 OVMax= 2.05D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333157619253 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.71D-09 at cycle 25 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -186.333157619253 IErMin=13 ErrMin= 6.71D-09 + ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-15 BMatP= 2.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.295D-02 0.139D-02-0.356D-02-0.309D-02-0.111D-01 0.119D-01 + Coeff-Com: 0.664D-02 0.949D-02-0.192D-01-0.993D-02-0.569D-01 0.370D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.295D-02 0.139D-02-0.356D-02-0.309D-02-0.111D-01 0.119D-01 + Coeff: 0.664D-02 0.949D-02-0.192D-01-0.993D-02-0.569D-01 0.370D-01 + Coeff: 0.103D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=1.64D-07 DE= 1.71D-13 OVMax= 1.18D-06 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333157619253 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.77D-09 at cycle 26 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.333157619253 IErMin=14 ErrMin= 3.77D-09 + ErrMax= 3.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 4.63D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-03-0.257D-03 0.752D-03 0.538D-03 0.221D-02-0.247D-02 + Coeff-Com: -0.117D-02-0.209D-02 0.537D-02-0.173D-02 0.910D-02-0.779D-01 + Coeff-Com: -0.164D-01 0.108D+01 + Coeff: -0.625D-03-0.257D-03 0.752D-03 0.538D-03 0.221D-02-0.247D-02 + Coeff: -0.117D-02-0.209D-02 0.537D-02-0.173D-02 0.910D-02-0.779D-01 + Coeff: -0.164D-01 0.108D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.93D-09 MaxDP=4.22D-08 DE=-2.27D-13 OVMax= 2.96D-07 + + SCF Done: E(UB3LYP) = -186.333157619 A.U. after 31 cycles + NFock= 31 Conv=0.29D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7438 S= 0.9120 + = 0.00000000000 + KE= 1.859185109811D+02 PE=-5.592435754103D+02 EE= 1.268353795726D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7438, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:18 2023, MaxMem= 1879048192 cpu: 20.5 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:18 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:18 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.06830157D+00-1.69937682D-01 4.78864310D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004686206 0.003129320 0.008852914 + 2 8 0.000267234 -0.004991736 0.010976087 + 3 1 -0.004185996 -0.002169710 -0.009354149 + 4 1 -0.000755135 0.004042705 -0.010478470 + 5 7 -0.000005742 -0.000000119 0.000016349 + 6 1 -0.000006568 -0.000010460 -0.000012730 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010976087 RMS 0.005228307 + Leave Link 716 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019983920 RMS 0.005769914 + Search for a saddle point. + Step number 12 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + 11 12 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38903 + R2 0.00832 0.39468 + R3 0.03713 -0.00381 0.35997 + R4 -0.01652 0.00013 0.01719 0.01965 + R5 -0.00462 0.00020 0.00283 -0.00474 0.39486 + A1 0.09054 0.00785 0.00435 0.00168 0.00050 + A2 0.06886 0.00339 0.00535 0.00637 0.00101 + A3 0.00096 -0.00006 0.00846 0.00788 -0.00341 + A4 -0.00062 -0.00014 -0.00066 -0.00538 0.00188 + D1 0.01130 -0.00171 -0.00955 -0.00020 -0.00008 + D2 0.00191 -0.00022 -0.00476 0.00093 0.00002 + D3 0.00170 -0.00015 -0.00356 0.00065 0.00003 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02680 0.19331 + A3 0.00026 0.00405 0.02209 + A4 -0.00044 0.00084 -0.00683 0.00322 + D1 -0.00546 -0.00969 0.00032 -0.00089 0.03646 + D2 -0.00015 -0.00078 0.00078 -0.00013 -0.00093 + D3 0.00004 -0.00015 0.00069 -0.00024 -0.00073 + D2 D3 + D2 -0.00012 + D3 -0.00010 0.00004 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00059 0.00007 0.00053 0.01196 0.02986 + Eigenvalues --- 0.17228 0.22936 0.35044 0.39471 0.39517 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 R4 A3 + 1 0.80884 0.45150 -0.33095 -0.14265 -0.10356 + R3 R1 A2 A1 R5 + 1 0.02541 -0.01886 0.01721 0.00484 -0.00156 + RFO step: Lambda0=3.005087457D-07 Lambda=-5.49735557D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00502032 RMS(Int)= 0.00009599 + Iteration 2 RMS(Cart)= 0.00010862 RMS(Int)= 0.00000004 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 9.09D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59017 -0.00008 0.00000 -0.00005 -0.00005 2.59011 + R2 1.94692 0.00002 0.00000 0.00004 0.00004 1.94695 + R3 1.83863 0.00037 0.00000 0.00064 0.00064 1.83928 + R4 3.68115 -0.00001 0.00000 0.00174 0.00174 3.68289 + R5 1.96266 -0.00002 0.00000 -0.00006 -0.00006 1.96260 + A1 1.77172 0.00002 0.00000 0.00009 0.00009 1.77181 + A2 1.82619 0.00000 0.00000 -0.00026 -0.00026 1.82593 + A3 3.02746 -0.00002 0.00000 0.00233 0.00233 3.02979 + A4 2.87401 0.00001 0.00000 0.01071 0.01071 2.88471 + D1 -2.50583 -0.01998 0.00000 0.00000 0.00000 -2.50583 + D2 1.09424 0.00000 0.00000 -0.02720 -0.02720 1.06705 + D3 -0.03539 0.00000 0.00000 0.00786 0.00786 -0.02753 + Item Value Threshold Converged? + Maximum Force 0.000372 0.000450 YES + RMS Force 0.000115 0.000300 YES + Maximum Displacement 0.009094 0.001800 NO + RMS Displacement 0.005079 0.001200 NO + Predicted change in Energy=-1.245367D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.845353 -1.548438 -0.021116 + 2 8 0 -0.704221 -2.217675 -0.379674 + 3 1 0 -2.404890 -2.305504 0.397514 + 4 1 0 0.014673 -1.581956 -0.217280 + 5 7 0 1.392676 -0.311486 0.316790 + 6 1 0 2.013326 0.336212 0.840144 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370629 0.000000 + 3 H 1.030283 1.871900 0.000000 + 4 H 1.870642 0.973303 2.599188 0.000000 + 5 N 3.482681 2.918150 4.290004 1.948902 0.000000 + 6 H 4.379849 3.923692 5.166741 2.965152 1.038565 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.25D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.370166 -0.575386 -0.089895 + 2 8 0 0.748788 0.642651 0.004432 + 3 1 0 2.156932 -0.456180 0.564531 + 4 1 0 -0.200752 0.439901 -0.063279 + 5 7 0 -2.077079 -0.085059 -0.018184 + 6 1 0 -2.998097 -0.501816 0.219842 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.5192473 4.5983270 4.1612671 + Leave Link 202 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1476808483 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000091 -0.000006 0.000146 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7439 S= 0.9120 + Leave Link 401 at Thu Jul 27 13:03:19 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.333132909496 + DIIS: error= 5.91D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.333132909496 IErMin= 1 ErrMin= 5.91D-04 + ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 4.48D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.715 Goal= None Shift= 0.000 + Gap= 0.742 Goal= None Shift= 0.000 + RMSDP=6.28D-05 MaxDP=1.13D-03 OVMax= 3.35D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.333154962795 Delta-E= -0.000022053299 Rises=F Damp=F + DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.333154962795 IErMin= 2 ErrMin= 1.67D-04 + ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 4.48D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 + Coeff-Com: -0.104D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.104D+00 0.110D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=2.80D-04 DE=-2.21D-05 OVMax= 1.58D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.333157231585 Delta-E= -0.000002268790 Rises=F Damp=F + DIIS: error= 4.27D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157231585 IErMin= 3 ErrMin= 4.27D-05 + ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 2.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-01-0.603D-01 0.108D+01 + Coeff: -0.159D-01-0.603D-01 0.108D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.02D-06 MaxDP=1.20D-04 DE=-2.27D-06 OVMax= 7.07D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.333157530197 Delta-E= -0.000000298612 Rises=F Damp=F + DIIS: error= 4.47D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157530197 IErMin= 3 ErrMin= 4.27D-05 + ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 3.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.800D-02-0.242D+00 0.733D+00 0.502D+00 + Coeff: 0.800D-02-0.242D+00 0.733D+00 0.502D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.83D-06 MaxDP=4.69D-05 DE=-2.99D-07 OVMax= 2.66D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.333157656183 Delta-E= -0.000000125987 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157656183 IErMin= 5 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-08 BMatP= 3.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.950D-02-0.143D+00 0.110D+00 0.267D+00 0.758D+00 + Coeff: 0.950D-02-0.143D+00 0.110D+00 0.267D+00 0.758D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=2.84D-05 DE=-1.26D-07 OVMax= 1.75D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.333157678075 Delta-E= -0.000000021892 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.333157678075 IErMin= 6 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 5.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-02-0.259D-01-0.152D-01 0.296D-01 0.227D+00 0.782D+00 + Coeff: 0.252D-02-0.259D-01-0.152D-01 0.296D-01 0.227D+00 0.782D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.51D-07 MaxDP=9.17D-06 DE=-2.19D-08 OVMax= 4.00D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.333157679533 Delta-E= -0.000000001458 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157679533 IErMin= 7 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 3.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-02 0.246D-01-0.199D-01-0.617D-01-0.117D+00 0.329D+00 + Coeff-Com: 0.846D+00 + Coeff: -0.125D-02 0.246D-01-0.199D-01-0.617D-01-0.117D+00 0.329D+00 + Coeff: 0.846D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=4.67D-06 DE=-1.46D-09 OVMax= 1.77D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.333157680044 Delta-E= -0.000000000511 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157680044 IErMin= 8 ErrMin= 1.12D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-11 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D-03 0.665D-02-0.295D-02-0.184D-01-0.434D-01 0.416D-01 + Coeff-Com: 0.200D+00 0.817D+00 + Coeff: -0.394D-03 0.665D-02-0.295D-02-0.184D-01-0.434D-01 0.416D-01 + Coeff: 0.200D+00 0.817D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=1.74D-06 DE=-5.11D-10 OVMax= 1.11D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.333157680174 Delta-E= -0.000000000130 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157680174 IErMin= 9 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 7.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-03-0.254D-02 0.344D-02 0.400D-02 0.595D-02-0.510D-01 + Coeff-Com: -0.909D-01 0.317D+00 0.814D+00 + Coeff: 0.102D-03-0.254D-02 0.344D-02 0.400D-02 0.595D-02-0.510D-01 + Coeff: -0.909D-01 0.317D+00 0.814D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.66D-06 DE=-1.30D-10 OVMax= 1.24D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.333157680303 Delta-E= -0.000000000129 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157680303 IErMin= 9 ErrMin= 1.11D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 4.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-04-0.126D-02 0.964D-03 0.293D-02 0.844D-02-0.801D-02 + Coeff-Com: -0.357D-01-0.116D+00 0.242D-01 0.112D+01 + Coeff: 0.729D-04-0.126D-02 0.964D-03 0.293D-02 0.844D-02-0.801D-02 + Coeff: -0.357D-01-0.116D+00 0.242D-01 0.112D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=2.08D-06 DE=-1.29D-10 OVMax= 1.57D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.333157680460 Delta-E= -0.000000000157 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.333157680460 IErMin= 9 ErrMin= 1.11D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 3.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-04 0.582D-03-0.864D-03-0.918D-03-0.838D-03 0.110D-01 + Coeff-Com: 0.183D-01-0.757D-01-0.182D+00 0.148D-01 0.122D+01 + Coeff: -0.200D-04 0.582D-03-0.864D-03-0.918D-03-0.838D-03 0.110D-01 + Coeff: 0.183D-01-0.757D-01-0.182D+00 0.148D-01 0.122D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=2.46D-06 DE=-1.57D-10 OVMax= 1.85D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.333157680645 Delta-E= -0.000000000185 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157680645 IErMin= 9 ErrMin= 1.11D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 3.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.684D-06-0.195D-03 0.591D-03 0.853D-05-0.192D-02-0.882D-02 + Coeff-Com: -0.836D-02 0.115D+00 0.196D+00-0.295D+00-0.124D+01 0.224D+01 + Coeff: -0.684D-06-0.195D-03 0.591D-03 0.853D-05-0.192D-02-0.882D-02 + Coeff: -0.836D-02 0.115D+00 0.196D+00-0.295D+00-0.124D+01 0.224D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=4.13D-06 DE=-1.85D-10 OVMax= 3.10D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.333157680953 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.333157680953 IErMin= 9 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 3.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 11.15 CofMax= 10.00 Det=-1.20D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 10.09 CofMax= 10.00 Det=-1.22D-14 + Inversion failed. Reducing to 11 matrices. + Coeff-Com: 0.910D-03-0.412D-03-0.485D-02-0.621D-02-0.413D-03 0.103D+00 + Coeff-Com: 0.185D+00 0.438D-01-0.286D+01-0.482D+01 0.837D+01 + Coeff: 0.910D-03-0.412D-03-0.485D-02-0.621D-02-0.413D-03 0.103D+00 + Coeff: 0.185D+00 0.438D-01-0.286D+01-0.482D+01 0.837D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=3.71D-05 DE=-3.09D-10 OVMax= 2.78D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.333157683690 Delta-E= -0.000000002736 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 14 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.333157683690 IErMin=12 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 3.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 63.86 CofMax= 10.00 Det=-3.33D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 62.30 CofMax= 10.00 Det=-3.47D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 56.44 CofMax= 10.00 Det=-3.98D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 48.95 CofMax= 10.00 Det=-4.64D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 40.88 CofMax= 10.00 Det=-5.67D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 39.34 CofMax= 10.00 Det=-5.83D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 29.75 CofMax= 10.00 Det=-7.70D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 28.04 CofMax= 10.00 Det=-8.20D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 19.44 CofMax= 10.00 Det=-1.09D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.59 CofMax= 10.00 Det=-1.21D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.216D+01 0.316D+01 + Coeff: -0.216D+01 0.316D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=8.13D-05 DE=-2.74D-09 OVMax= 6.11D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.333157689487 Delta-E= -0.000000005797 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.333157689487 IErMin= 3 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.942D+01 0.481D+01 0.561D+01 + Coeff: -0.942D+01 0.481D+01 0.561D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.37D-05 MaxDP=7.21D-04 DE=-5.80D-09 OVMax= 5.45D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.333157728207 Delta-E= -0.000000038720 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.333157728207 IErMin= 3 ErrMin= 1.03D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.988D+01 0.506D+01 0.585D+01-0.376D-01 + Coeff: -0.988D+01 0.506D+01 0.585D+01-0.376D-01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.55D-07 MaxDP=6.08D-06 DE=-3.87D-08 OVMax= 4.62D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -186.333157728434 Delta-E= -0.000000000227 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.333157728434 IErMin= 3 ErrMin= 1.03D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 3.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.54 CofMax= 10.00 Det=-3.41D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 15.49 CofMax= 10.00 Det=-4.19D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 15.23 CofMax= 10.00 Det=-4.20D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 16.90 CofMax= 10.00 Det=-3.34D-13 + Coeff-Com: 0.169D+02-0.159D+02 + Coeff: 0.169D+02-0.159D+02 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.63D-06 MaxDP=1.02D-04 DE=-2.27D-10 OVMax= 7.74D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.333157724401 Delta-E= 0.000000004033 Rises=F Damp=F + DIIS: error= 6.18D-07 at cycle 18 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.333157728434 IErMin= 3 ErrMin= 6.18D-07 + ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D+01-0.701D+01 0.678D+00 + Coeff: 0.733D+01-0.701D+01 0.678D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.14D-07 MaxDP=1.09D-05 DE= 4.03D-09 OVMax= 8.26D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.333157723940 Delta-E= 0.000000000460 Rises=F Damp=F + DIIS: error= 6.27D-07 at cycle 19 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.333157728434 IErMin= 3 ErrMin= 6.18D-07 + ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+01-0.127D+01 0.180D+00 0.767D+00 + Coeff: 0.132D+01-0.127D+01 0.180D+00 0.767D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.80D-08 MaxDP=7.78D-07 DE= 4.60D-10 OVMax= 5.88D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -186.333157723974 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 6.28D-07 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.333157728434 IErMin= 3 ErrMin= 6.18D-07 + ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.459D+01 0.440D+01-0.359D+00 0.710D+00 0.848D+00 + Coeff: -0.459D+01 0.440D+01-0.359D+00 0.710D+00 0.848D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=2.52D-06 DE=-3.33D-11 OVMax= 1.91D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.333157724081 Delta-E= -0.000000000107 Rises=F Damp=F + DIIS: error= 6.27D-07 at cycle 21 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.333157728434 IErMin= 3 ErrMin= 6.18D-07 + ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D+01 0.349D+01-0.314D+00-0.397D+00 0.238D+00 0.160D+01 + Coeff: -0.361D+01 0.349D+01-0.314D+00-0.397D+00 0.238D+00 0.160D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.64D-07 MaxDP=7.55D-06 DE=-1.07D-10 OVMax= 5.73D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.333157724400 Delta-E= -0.000000000319 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 22 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.333157728434 IErMin= 3 ErrMin= 6.18D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.835D+01-0.794D+01 0.747D+00-0.139D+01-0.145D+01-0.276D+00 + Coeff-Com: 0.297D+01 + Coeff: 0.835D+01-0.794D+01 0.747D+00-0.139D+01-0.145D+01-0.276D+00 + Coeff: 0.297D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=2.34D-05 DE=-3.19D-10 OVMax= 1.77D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.333157725373 Delta-E= -0.000000000973 Rises=F Damp=F + DIIS: error= 6.06D-07 at cycle 23 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -186.333157728434 IErMin= 8 ErrMin= 6.06D-07 + ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 45.10 CofMax= 10.00 Det=-6.37D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 35.49 CofMax= 10.00 Det=-8.47D-16 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.516D+01-0.497D+01 0.539D+00-0.426D+01 0.198D+01 0.257D+01 + Coeff: 0.516D+01-0.497D+01 0.539D+00-0.426D+01 0.198D+01 0.257D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.25D-06 MaxDP=5.67D-05 DE=-9.73D-10 OVMax= 4.31D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.333157727633 Delta-E= -0.000000002260 Rises=F Damp=F + DIIS: error= 5.68D-07 at cycle 24 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.333157728434 IErMin= 7 ErrMin= 5.68D-07 + ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 50.70 CofMax= 10.00 Det=-1.49D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.101D+01-0.997D+00 0.127D+00-0.149D+01 0.147D+01 0.877D+00 + Coeff: 0.101D+01-0.997D+00 0.127D+00-0.149D+01 0.147D+01 0.877D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=2.09D-05 DE=-2.26D-09 OVMax= 1.58D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.333157728427 Delta-E= -0.000000000795 Rises=F Damp=F + DIIS: error= 5.55D-07 at cycle 25 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -186.333157728434 IErMin= 7 ErrMin= 5.55D-07 + ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.686D+01-0.670D+01 0.424D+00-0.992D+01 0.406D+01 0.388D+01 + Coeff-Com: 0.240D+01 + Coeff: 0.686D+01-0.670D+01 0.424D+00-0.992D+01 0.406D+01 0.388D+01 + Coeff: 0.240D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.90D-05 MaxDP=5.19D-04 DE=-7.95D-10 OVMax= 3.95D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.333157741898 Delta-E= -0.000000013471 Rises=F Damp=F + DIIS: error= 5.91D-07 at cycle 26 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157741898 IErMin= 7 ErrMin= 5.55D-07 + ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 19.79 CofMax= 10.00 Det=-4.52D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 19.63 CofMax= 10.00 Det=-4.64D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.385D+01-0.425D+01-0.103D+01 0.325D+00 0.963D+00 0.114D+01 + Coeff: 0.385D+01-0.425D+01-0.103D+01 0.325D+00 0.963D+00 0.114D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.15D-06 MaxDP=1.21D-04 DE=-1.35D-08 OVMax= 9.29D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.333157743297 Delta-E= -0.000000001399 Rises=F Damp=F + DIIS: error= 2.13D-07 at cycle 27 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.333157743297 IErMin= 7 ErrMin= 2.13D-07 + ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+01-0.343D+01-0.688D+00 0.208D+00 0.284D+00-0.362D+00 + Coeff-Com: 0.142D+01 + Coeff: 0.357D+01-0.343D+01-0.688D+00 0.208D+00 0.284D+00-0.362D+00 + Coeff: 0.142D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.23D-06 MaxDP=1.09D-04 DE=-1.40D-09 OVMax= 8.35D-04 + + Cycle 28 Pass 1 IDiag 1: + E= -186.333157743973 Delta-E= -0.000000000675 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 28 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.333157743973 IErMin= 8 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 5.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.359D+00-0.101D+00 0.163D+00-0.182D+00-0.134D+00-0.923D+00 + Coeff-Com: 0.392D+00 0.143D+01 + Coeff: 0.359D+00-0.101D+00 0.163D+00-0.182D+00-0.134D+00-0.923D+00 + Coeff: 0.392D+00 0.143D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.05D-06 MaxDP=7.99D-05 DE=-6.75D-10 OVMax= 6.14D-04 + + Cycle 29 Pass 1 IDiag 1: + E= -186.333157744121 Delta-E= -0.000000000149 Rises=F Damp=F + DIIS: error= 3.87D-08 at cycle 29 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.333157744121 IErMin= 9 ErrMin= 3.87D-08 + ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-01 0.275D-01-0.109D+00 0.575D-01 0.477D-01 0.283D+00 + Coeff-Com: -0.450D-01-0.437D+00 0.124D+01 + Coeff: -0.688D-01 0.275D-01-0.109D+00 0.575D-01 0.477D-01 0.283D+00 + Coeff: -0.450D-01-0.437D+00 0.124D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.33D-08 MaxDP=4.34D-07 DE=-1.49D-10 OVMax= 2.26D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.333157744121 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.28D-08 at cycle 30 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.333157744121 IErMin=10 ErrMin= 3.28D-08 + ErrMax= 3.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.69D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D-01-0.182D-01-0.163D-01 0.451D-01 0.254D-01 0.143D+00 + Coeff-Com: -0.117D+00-0.203D+00 0.160D+00 0.102D+01 + Coeff: -0.415D-01-0.182D-01-0.163D-01 0.451D-01 0.254D-01 0.143D+00 + Coeff: -0.117D+00-0.203D+00 0.160D+00 0.102D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.47D-08 MaxDP=9.17D-07 DE=-5.68D-14 OVMax= 6.55D-06 + + Cycle 31 Pass 1 IDiag 1: + E= -186.333157744121 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.41D-09 at cycle 31 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -186.333157744121 IErMin=11 ErrMin= 5.41D-09 + ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-15 BMatP= 1.23D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01-0.527D-02-0.934D-02 0.129D-01 0.820D-02 0.453D-01 + Coeff-Com: -0.273D-01-0.651D-01 0.220D-01 0.278D+00 0.751D+00 + Coeff: -0.105D-01-0.527D-02-0.934D-02 0.129D-01 0.820D-02 0.453D-01 + Coeff: -0.273D-01-0.651D-01 0.220D-01 0.278D+00 0.751D+00 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.92D-08 MaxDP=3.94D-07 DE= 2.84D-14 OVMax= 2.96D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.333157744121 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.07D-09 at cycle 32 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= -186.333157744121 IErMin=12 ErrMin= 1.07D-09 + ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 3.39D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-02 0.134D-02 0.232D-02-0.465D-02-0.285D-02-0.170D-01 + Coeff-Com: 0.112D-01 0.243D-01-0.240D-01-0.128D+00-0.116D-01 0.114D+01 + Coeff: 0.489D-02 0.134D-02 0.232D-02-0.465D-02-0.285D-02-0.170D-01 + Coeff: 0.112D-01 0.243D-01-0.240D-01-0.128D+00-0.116D-01 0.114D+01 + Gap= 0.069 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.59D-07 DE= 3.13D-13 OVMax= 1.22D-06 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.333157744 A.U. after 33 cycles + NFock= 32 Conv=0.12D-07 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7443 S= 0.9122 + = 0.00000000000 + KE= 1.859180647277D+02 PE=-5.592271668760D+02 EE= 1.268282635557D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7443, after 0.7679 + Leave Link 502 at Thu Jul 27 13:03:23 2023, MaxMem= 1879048192 cpu: 25.7 elap: 3.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.333157744121 Grad=2.050D-09 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.333157744 a.u. after 1 cycles + Convg = 0.2050D-08 1 Fock formations. + S**2 = 1.7443 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7443 S= 0.9122 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7443, after 0.7679 + Leave Link 508 at Thu Jul 27 13:03:23 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:23 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:23 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.07166930D+00-1.68342153D-01 4.72213973D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004620453 0.003102024 0.008899449 + 2 8 0.000590515 -0.004858767 0.010977115 + 3 1 -0.004176790 -0.002098149 -0.009374205 + 4 1 -0.001023119 0.003863601 -0.010503712 + 5 7 -0.000014040 -0.000011444 0.000001699 + 6 1 0.000002982 0.000002735 -0.000000347 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010977115 RMS 0.005220955 + Leave Link 716 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019983398 RMS 0.005768713 + Search for a saddle point. + Step number 13 out of a maximum of 22 on scan point 4 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38907 + R2 0.00831 0.39468 + R3 0.03696 -0.00379 0.36053 + R4 -0.01639 0.00012 0.01689 0.01935 + R5 -0.00462 0.00020 0.00282 -0.00465 0.39485 + A1 0.09053 0.00785 0.00438 0.00165 0.00050 + A2 0.06888 0.00339 0.00532 0.00615 0.00106 + A3 0.00106 -0.00006 0.00837 0.00749 -0.00331 + A4 -0.00051 -0.00017 -0.00102 -0.00467 0.00169 + D1 0.01126 -0.00171 -0.00946 -0.00022 -0.00009 + D2 0.00177 -0.00019 -0.00472 0.00072 0.00007 + D3 0.00148 -0.00016 -0.00312 0.00081 -0.00002 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19321 + A3 0.00023 0.00376 0.02158 + A4 -0.00043 0.00115 -0.00592 0.00267 + D1 -0.00545 -0.00967 0.00035 -0.00112 0.03646 + D2 -0.00013 -0.00067 0.00058 -0.00008 -0.00080 + D3 0.00003 0.00001 0.00091 -0.00029 -0.00076 + D2 D3 + D2 -0.00013 + D3 -0.00007 0.00007 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00048 0.00007 0.00055 0.01196 0.02851 + Eigenvalues --- 0.17212 0.22940 0.35094 0.39472 0.39515 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 R4 A3 + 1 0.83518 0.45541 -0.26985 -0.11946 -0.08334 + R3 R1 A2 A1 R5 + 1 0.02306 -0.01646 0.01452 0.00423 -0.00147 + RFO step: Lambda0=4.703620993D-09 Lambda=-1.92700656D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00085589 RMS(Int)= 0.00001225 + Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.62D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59011 -0.00000 0.00000 -0.00002 -0.00002 2.59010 + R2 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 + R3 1.83928 0.00000 0.00000 -0.00000 -0.00000 1.83927 + R4 3.68289 -0.00001 0.00000 -0.00044 -0.00044 3.68245 + R5 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 + A1 1.77181 0.00000 0.00000 0.00001 0.00001 1.77182 + A2 1.82593 -0.00000 0.00000 0.00001 0.00001 1.82594 + A3 3.02979 -0.00001 0.00000 -0.00058 -0.00058 3.02922 + A4 2.88471 0.00000 0.00000 -0.00010 -0.00010 2.88461 + D1 -2.50583 -0.01998 0.00000 0.00000 0.00000 -2.50583 + D2 1.06705 -0.00000 0.00000 -0.00622 -0.00622 1.06083 + D3 -0.02753 -0.00000 0.00000 0.00424 0.00424 -0.02328 + Item Value Threshold Converged? + Maximum Force 0.000015 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.001621 0.001800 YES + RMS Displacement 0.000857 0.001200 YES + Predicted change in Energy=-7.283199D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3706 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0303 -DE/DX = 0.0 ! + ! R3 R(2,4) 0.9733 -DE/DX = 0.0 ! + ! R4 R(4,5) 1.9489 -DE/DX = 0.0 ! + ! R5 R(5,6) 1.0386 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 101.5172 -DE/DX = 0.0 ! + ! A2 A(1,2,4) 104.6181 -DE/DX = 0.0 ! + ! A3 A(2,4,5) 173.5944 -DE/DX = 0.0 ! + ! A4 A(4,5,6) 165.2817 -DE/DX = 0.0 ! + ! D1 D(3,1,2,4) -143.5736 -DE/DX = -0.02 ! + ! D2 D(1,2,4,5) 61.1374 -DE/DX = 0.0 ! + ! D3 D(2,4,5,6) -1.5772 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.05801284 RMS(Int)= 0.00462184 + Iteration 2 RMS(Cart)= 0.00385307 RMS(Int)= 0.00000568 + Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.851208 -1.553353 -0.069979 + 2 8 0 -0.704671 -2.224834 -0.406381 + 3 1 0 -2.361573 -2.272077 0.463358 + 4 1 0 0.012004 -1.589659 -0.232472 + 5 7 0 1.380411 -0.318896 0.324249 + 6 1 0 1.991248 0.329972 0.857602 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.370621 0.000000 + 3 H 1.030284 1.871898 0.000000 + 4 H 1.870637 0.973301 2.565881 0.000000 + 5 N 3.481761 2.917873 4.223353 1.948670 0.000000 + 6 H 4.378560 3.923349 5.086565 2.964903 1.038565 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.77D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.373526 -0.570438 -0.105111 + 2 8 0 0.751568 0.645754 0.007344 + 3 1 0 2.075598 -0.512755 0.646721 + 4 1 0 -0.198002 0.443275 -0.060735 + 5 7 0 -2.073154 -0.085200 -0.017932 + 6 1 0 -2.992742 -0.507084 0.216565 + --------------------------------------------------------------------- + Rotational constants (GHZ): 39.9298011 4.6102517 4.1736942 + Leave Link 202 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1692268921 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.22D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999983 -0.005680 0.000824 0.000538 Ang= -0.66 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7442 S= 0.9121 + Leave Link 401 at Thu Jul 27 13:03:24 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.327691381914 + DIIS: error= 3.25D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.327691381914 IErMin= 1 ErrMin= 3.25D-03 + ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-03 BMatP= 4.72D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.716 Goal= None Shift= 0.000 + Gap= 0.728 Goal= None Shift= 0.000 + GapD= 0.716 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.21D-04 MaxDP=1.41D-02 OVMax= 3.76D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -186.329877429927 Delta-E= -0.002186048013 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.329877429927 IErMin= 2 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 4.72D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: -0.783D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.774D-01 0.108D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=3.26D-03 DE=-2.19D-03 OVMax= 1.93D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330073053851 Delta-E= -0.000195623924 Rises=F Damp=F + DIIS: error= 4.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330073053851 IErMin= 3 ErrMin= 4.21D-04 + ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-05 BMatP= 1.94D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 + Coeff-Com: -0.418D-01 0.299D+00 0.743D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.416D-01 0.298D+00 0.744D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=9.75D-05 MaxDP=1.76D-03 DE=-1.96D-04 OVMax= 8.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330108125549 Delta-E= -0.000035071697 Rises=F Damp=F + DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330108125549 IErMin= 4 ErrMin= 3.16D-04 + ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-05 BMatP= 6.51D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 + Coeff-Com: 0.492D-02-0.220D+00 0.478D+00 0.738D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.490D-02-0.220D+00 0.476D+00 0.739D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.37D-05 MaxDP=1.08D-03 DE=-3.51D-05 OVMax= 6.72D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330130142779 Delta-E= -0.000022017230 Rises=F Damp=F + DIIS: error= 1.91D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330130142779 IErMin= 5 ErrMin= 1.91D-04 + ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 4.93D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 + Coeff-Com: 0.129D-01-0.225D+00 0.175D+00 0.478D+00 0.559D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.128D-01-0.225D+00 0.175D+00 0.477D+00 0.560D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.58D-05 MaxDP=5.12D-04 DE=-2.20D-05 OVMax= 3.64D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330135593100 Delta-E= -0.000005450321 Rises=F Damp=F + DIIS: error= 6.16D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330135593100 IErMin= 6 ErrMin= 6.16D-05 + ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.36D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-02-0.290D-01-0.530D-01-0.466D-01 0.196D+00 0.929D+00 + Coeff: 0.337D-02-0.290D-01-0.530D-01-0.466D-01 0.196D+00 0.929D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.29D-05 MaxDP=3.08D-04 DE=-5.45D-06 OVMax= 2.24D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330136817535 Delta-E= -0.000001224435 Rises=F Damp=F + DIIS: error= 1.67D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330136817535 IErMin= 7 ErrMin= 1.67D-05 + ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-02 0.453D-01-0.334D-01-0.118D+00-0.779D-01 0.152D+00 + Coeff-Com: 0.103D+01 + Coeff: -0.207D-02 0.453D-01-0.334D-01-0.118D+00-0.779D-01 0.152D+00 + Coeff: 0.103D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.39D-06 MaxDP=1.10D-04 DE=-1.22D-06 OVMax= 7.61D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330136954454 Delta-E= -0.000000136919 Rises=F Damp=F + DIIS: error= 7.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330136954454 IErMin= 8 ErrMin= 7.30D-06 + ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.845D-03 0.158D-01-0.592D-02-0.352D-01-0.379D-01-0.168D-01 + Coeff-Com: 0.349D+00 0.732D+00 + Coeff: -0.845D-03 0.158D-01-0.592D-02-0.352D-01-0.379D-01-0.168D-01 + Coeff: 0.349D+00 0.732D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=2.68D-05 DE=-1.37D-07 OVMax= 1.05D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330136961798 Delta-E= -0.000000007344 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330136961798 IErMin= 9 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-04-0.391D-03 0.228D-02 0.210D-02-0.503D-02-0.295D-01 + Coeff-Com: -0.115D-01 0.258D+00 0.784D+00 + Coeff: -0.406D-04-0.391D-03 0.228D-02 0.210D-02-0.503D-02-0.295D-01 + Coeff: -0.115D-01 0.258D+00 0.784D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.54D-07 MaxDP=7.71D-06 DE=-7.34D-09 OVMax= 5.36D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330136963223 Delta-E= -0.000000001425 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330136963223 IErMin=10 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.540D-04-0.124D-02 0.860D-03 0.295D-02 0.160D-02-0.447D-02 + Coeff-Com: -0.280D-01-0.101D-02 0.133D+00 0.896D+00 + Coeff: 0.540D-04-0.124D-02 0.860D-03 0.295D-02 0.160D-02-0.447D-02 + Coeff: -0.280D-01-0.101D-02 0.133D+00 0.896D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=3.34D-06 DE=-1.42D-09 OVMax= 2.39D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330136963749 Delta-E= -0.000000000527 Rises=F Damp=F + DIIS: error= 2.30D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330136963749 IErMin=11 ErrMin= 2.30D-06 + ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.468D-05 0.230D-03-0.309D-03-0.522D-03 0.953D-04 0.378D-02 + Coeff-Com: 0.414D-02-0.179D-01-0.798D-01-0.135D+00 0.122D+01 + Coeff: -0.468D-05 0.230D-03-0.309D-03-0.522D-03 0.953D-04 0.378D-02 + Coeff: 0.414D-02-0.179D-01-0.798D-01-0.135D+00 0.122D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=4.41D-06 DE=-5.27D-10 OVMax= 3.24D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330136964416 Delta-E= -0.000000000667 Rises=F Damp=F + DIIS: error= 2.29D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330136964416 IErMin=12 ErrMin= 2.29D-06 + ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-05 0.453D-04-0.277D-04-0.160D-03-0.489D-04 0.267D-05 + Coeff-Com: 0.754D-03 0.125D-02-0.113D-02-0.433D-01-0.110D+00 0.115D+01 + Coeff: -0.242D-05 0.453D-04-0.277D-04-0.160D-03-0.489D-04 0.267D-05 + Coeff: 0.754D-03 0.125D-02-0.113D-02-0.433D-01-0.110D+00 0.115D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=4.12D-06 DE=-6.67D-10 OVMax= 3.09D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330136965047 Delta-E= -0.000000000630 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330136965047 IErMin=13 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-05-0.109D-03 0.135D-03 0.298D-03 0.444D-05-0.132D-02 + Coeff-Com: -0.164D-02 0.523D-02 0.287D-01 0.768D-01-0.335D+00-0.102D+01 + Coeff-Com: 0.225D+01 + Coeff: 0.344D-05-0.109D-03 0.135D-03 0.298D-03 0.444D-05-0.132D-02 + Coeff: -0.164D-02 0.523D-02 0.287D-01 0.768D-01-0.335D+00-0.102D+01 + Coeff: 0.225D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.67D-07 MaxDP=8.98D-06 DE=-6.30D-10 OVMax= 6.76D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330136966423 Delta-E= -0.000000001376 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330136966423 IErMin=14 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D-05 0.286D-05-0.183D-03 0.309D-03 0.342D-03 0.256D-02 + Coeff-Com: 0.287D-03-0.238D-01-0.677D-01 0.827D-01 0.161D+01-0.538D+01 + Coeff-Com: -0.452D+01 0.929D+01 + Coeff: 0.449D-05 0.286D-05-0.183D-03 0.309D-03 0.342D-03 0.256D-02 + Coeff: 0.287D-03-0.238D-01-0.677D-01 0.827D-01 0.161D+01-0.538D+01 + Coeff: -0.452D+01 0.929D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.43D-06 MaxDP=8.64D-05 DE=-1.38D-09 OVMax= 6.52D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330136979487 Delta-E= -0.000000013064 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330136979487 IErMin=15 ErrMin= 2.21D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 12.37 CofMax= 10.00 Det=-3.41D-14 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 11.85 CofMax= 10.00 Det=-3.44D-14 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 11.07 CofMax= 10.00 Det=-3.47D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 11.38 CofMax= 10.00 Det=-3.87D-14 + Inversion failed. Reducing to 11 matrices. + Coeff-Com: 0.372D-03 0.144D-02-0.311D-02-0.365D-02-0.290D-01-0.188D+00 + Coeff-Com: 0.314D+00 0.628D+01-0.989D+01-0.264D+01 0.716D+01 + Coeff: 0.372D-03 0.144D-02-0.311D-02-0.365D-02-0.290D-01-0.188D+00 + Coeff: 0.314D+00 0.628D+01-0.989D+01-0.264D+01 0.716D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.02D-05 MaxDP=5.38D-04 DE=-1.31D-08 OVMax= 4.08D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330137053074 Delta-E= -0.000000073587 Rises=F Damp=F + DIIS: error= 1.82D-06 at cycle 16 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330137053074 IErMin=12 ErrMin= 1.82D-06 + ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.42D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03 0.314D-03-0.242D-02 0.728D-02-0.303D-01-0.139D+00 + Coeff-Com: -0.203D+00 0.620D+01-0.660D+01-0.413D+01 0.529D+01 0.608D+00 + Coeff: 0.181D-03 0.314D-03-0.242D-02 0.728D-02-0.303D-01-0.139D+00 + Coeff: -0.203D+00 0.620D+01-0.660D+01-0.413D+01 0.529D+01 0.608D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=1.96D-04 DE=-7.36D-08 OVMax= 1.50D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330137076581 Delta-E= -0.000000023507 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 17 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330137076581 IErMin=13 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 10.66 CofMax= 10.00 Det=-6.13D-14 + Inversion failed. Reducing to 12 matrices. + Coeff-Com: 0.214D-02-0.967D-03-0.122D-02-0.303D-01 0.499D-01 0.992D+00 + Coeff-Com: -0.173D+01-0.950D+01 0.774D+01 0.429D+01-0.689D+01 0.608D+01 + Coeff: 0.214D-02-0.967D-03-0.122D-02-0.303D-01 0.499D-01 0.992D+00 + Coeff: -0.173D+01-0.950D+01 0.774D+01 0.429D+01-0.689D+01 0.608D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.51D-05 MaxDP=3.32D-04 DE=-2.35D-08 OVMax= 2.54D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330137112207 Delta-E= -0.000000035626 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 18 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330137112207 IErMin=13 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-11 BMatP= 1.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.519D-02-0.279D-02-0.321D-01-0.539D-01-0.409D-01 0.145D+01 + Coeff-Com: -0.146D+01-0.346D+01 0.269D+01 0.554D+00-0.600D+01 0.515D+01 + Coeff-Com: 0.220D+01 + Coeff: 0.519D-02-0.279D-02-0.321D-01-0.539D-01-0.409D-01 0.145D+01 + Coeff: -0.146D+01-0.346D+01 0.269D+01 0.554D+00-0.600D+01 0.515D+01 + Coeff: 0.220D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=1.92D-03 DE=-3.56D-08 OVMax= 1.48D-02 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330137208763 Delta-E= -0.000000096556 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 19 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330137208763 IErMin=13 ErrMin= 1.45D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-09 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.518D-02-0.317D-02-0.323D-01-0.536D-01-0.282D-01 0.147D+01 + Coeff-Com: -0.155D+01-0.402D+01 0.316D+01 0.819D+00-0.582D+01 0.473D+01 + Coeff-Com: 0.231D+01 0.231D-01 + Coeff: 0.518D-02-0.317D-02-0.323D-01-0.536D-01-0.282D-01 0.147D+01 + Coeff: -0.155D+01-0.402D+01 0.316D+01 0.819D+00-0.582D+01 0.473D+01 + Coeff: 0.231D+01 0.231D-01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.00D-07 MaxDP=8.55D-06 DE=-9.66D-08 OVMax= 6.07D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330137208908 Delta-E= -0.000000000145 Rises=F Damp=F + DIIS: error= 8.05D-06 at cycle 20 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330137208908 IErMin=13 ErrMin= 1.45D-06 + ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 14.21 CofMax= 10.00 Det=-9.01D-15 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 25.72 CofMax= 10.00 Det=-1.27D-14 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 24.75 CofMax= 10.00 Det=-1.27D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 16.47 CofMax= 10.00 Det=-2.08D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 16.76 CofMax= 10.00 Det=-2.12D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 14.78 CofMax= 10.00 Det=-2.23D-14 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: 0.155D+01-0.399D+01 0.128D+01 0.912D+00-0.260D+01 0.172D+01 + Coeff-Com: 0.185D+01-0.551D+01 0.578D+01 + Coeff: 0.155D+01-0.399D+01 0.128D+01 0.912D+00-0.260D+01 0.172D+01 + Coeff: 0.185D+01-0.551D+01 0.578D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.99D-05 MaxDP=2.70D-04 DE=-1.45D-10 OVMax= 2.02D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330137207650 Delta-E= 0.000000001258 Rises=F Damp=F + DIIS: error= 4.49D-06 at cycle 21 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -186.330137208908 IErMin= 7 ErrMin= 1.45D-06 + ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.581D+00-0.172D+01-0.252D+00-0.202D+01 0.203D+01 + Coeff-Com: 0.116D+01-0.658D+01 0.641D+01 0.725D+00 + Coeff: 0.183D+01-0.581D+00-0.172D+01-0.252D+00-0.202D+01 0.203D+01 + Coeff: 0.116D+01-0.658D+01 0.641D+01 0.725D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.52D-05 MaxDP=3.36D-04 DE= 1.26D-09 OVMax= 2.55D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330137209989 Delta-E= -0.000000002338 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 22 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330137209989 IErMin= 7 ErrMin= 1.45D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.928D+00-0.107D+00-0.860D+00-0.522D+00-0.157D+01 0.181D+01 + Coeff-Com: 0.660D+00-0.357D+01 0.234D+01 0.580D+00 0.131D+01 + Coeff: 0.928D+00-0.107D+00-0.860D+00-0.522D+00-0.157D+01 0.181D+01 + Coeff: 0.660D+00-0.357D+01 0.234D+01 0.580D+00 0.131D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.06D-07 MaxDP=9.07D-06 DE=-2.34D-09 OVMax= 4.86D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330137210712 Delta-E= -0.000000000723 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 23 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330137210712 IErMin= 7 ErrMin= 1.45D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D+00 0.516D-01 0.755D+00-0.438D+00-0.247D+00 0.470D+00 + Coeff-Com: -0.120D+00 0.284D+01-0.419D+01 0.127D-01 0.187D+00 0.210D+01 + Coeff: -0.412D+00 0.516D-01 0.755D+00-0.438D+00-0.247D+00 0.470D+00 + Coeff: -0.120D+00 0.284D+01-0.419D+01 0.127D-01 0.187D+00 0.210D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.64D-07 MaxDP=2.03D-05 DE=-7.23D-10 OVMax= 7.73D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330137211291 Delta-E= -0.000000000579 Rises=F Damp=F + DIIS: error= 4.15D-07 at cycle 24 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330137211291 IErMin=13 ErrMin= 4.15D-07 + ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 6.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-01-0.941D-01 0.189D+00-0.926D-01-0.177D+00 0.159D+00 + Coeff-Com: 0.720D-01 0.123D+01-0.893D+00-0.208D-01-0.188D+00-0.336D+00 + Coeff-Com: 0.118D+01 + Coeff: -0.331D-01-0.941D-01 0.189D+00-0.926D-01-0.177D+00 0.159D+00 + Coeff: 0.720D-01 0.123D+01-0.893D+00-0.208D-01-0.188D+00-0.336D+00 + Coeff: 0.118D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.51D-05 DE=-5.79D-10 OVMax= 1.03D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330137211296 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.75D-07 at cycle 25 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330137211296 IErMin=14 ErrMin= 3.75D-07 + ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.211D+00-0.241D+00-0.772D-01 0.120D+00 0.631D-01-0.143D+00 + Coeff-Com: 0.645D-01-0.404D+00 0.545D+00 0.127D-01-0.108D-01-0.306D+00 + Coeff-Com: 0.142D+00 0.102D+01 + Coeff: 0.211D+00-0.241D+00-0.772D-01 0.120D+00 0.631D-01-0.143D+00 + Coeff: 0.645D-01-0.404D+00 0.545D+00 0.127D-01-0.108D-01-0.306D+00 + Coeff: 0.142D+00 0.102D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=2.80D-06 DE=-5.23D-12 OVMax= 1.71D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330137211300 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 8.66D-08 at cycle 26 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330137211300 IErMin=15 ErrMin= 8.66D-08 + ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-13 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-02 0.101D-01-0.492D-02-0.287D-02 0.347D-02 0.484D-03 + Coeff-Com: -0.238D-02-0.565D-01 0.305D-01 0.267D-02 0.105D-01 0.101D-01 + Coeff-Com: -0.545D-01-0.269D-01 0.108D+01 + Coeff: -0.401D-02 0.101D-01-0.492D-02-0.287D-02 0.347D-02 0.484D-03 + Coeff: -0.238D-02-0.565D-01 0.305D-01 0.267D-02 0.105D-01 0.101D-01 + Coeff: -0.545D-01-0.269D-01 0.108D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.91D-08 MaxDP=1.29D-06 DE=-4.26D-12 OVMax= 9.03D-06 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330137211301 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.75D-10 at cycle 27 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.330137211301 IErMin=16 ErrMin= 2.75D-10 + ErrMax= 2.75D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-17 BMatP= 8.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.68D-17 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.331D-02-0.195D-02-0.297D-02-0.509D-02 0.671D-02 0.782D-03 + Coeff-Com: 0.284D-03 0.230D-02 0.268D-03 0.124D-02-0.221D-02 0.563D-02 + Coeff-Com: -0.163D-01-0.160D+00 0.117D+01 + Coeff: 0.331D-02-0.195D-02-0.297D-02-0.509D-02 0.671D-02 0.782D-03 + Coeff: 0.284D-03 0.230D-02 0.268D-03 0.124D-02-0.221D-02 0.563D-02 + Coeff: -0.163D-01-0.160D+00 0.117D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=2.95D-07 DE=-6.25D-13 OVMax= 2.09D-06 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330137211301 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 28 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -186.330137211301 IErMin=15 ErrMin= 2.75D-10 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-14 BMatP= 2.39D-17 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.66D-18 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.605D-04 0.926D-04-0.440D-03-0.683D-04 0.444D-03 0.185D-02 + Coeff-Com: 0.785D-03-0.235D-03-0.180D-02-0.178D-02 0.764D-02 0.634D-03 + Coeff-Com: -0.130D+00 0.109D-01 0.111D+01 + Coeff: 0.605D-04 0.926D-04-0.440D-03-0.683D-04 0.444D-03 0.185D-02 + Coeff: 0.785D-03-0.235D-03-0.180D-02-0.178D-02 0.764D-02 0.634D-03 + Coeff: -0.130D+00 0.109D-01 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.16D-07 DE= 1.42D-13 OVMax= 7.22D-07 + + SCF Done: E(UB3LYP) = -186.330137211 A.U. after 28 cycles + NFock= 28 Conv=0.72D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7448 S= 0.9124 + = 0.00000000000 + KE= 1.859248322233D+02 PE=-5.592752925283D+02 EE= 1.268510962017D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7448, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:27 2023, MaxMem= 1879048192 cpu: 21.9 elap: 3.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:27 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:27 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.11445143D+00-2.15190600D-01 5.27028687D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004223738 0.005713271 0.009979633 + 2 8 0.002453279 -0.006190204 0.012079629 + 3 1 -0.006230565 -0.003785222 -0.009752115 + 4 1 -0.000366683 0.004228736 -0.012334476 + 5 7 -0.000168797 0.000064089 0.000037184 + 6 1 0.000089027 -0.000030670 -0.000009855 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012334476 RMS 0.006049700 + Leave Link 716 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023136199 RMS 0.006747512 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38907 + R2 0.00831 0.39468 + R3 0.03696 -0.00379 0.36053 + R4 -0.01639 0.00012 0.01689 0.01935 + R5 -0.00462 0.00020 0.00282 -0.00465 0.39485 + A1 0.09053 0.00785 0.00438 0.00165 0.00050 + A2 0.06888 0.00339 0.00532 0.00615 0.00106 + A3 0.00106 -0.00006 0.00837 0.00749 -0.00331 + A4 -0.00051 -0.00017 -0.00102 -0.00467 0.00169 + D1 0.01126 -0.00171 -0.00946 -0.00022 -0.00009 + D2 0.00177 -0.00019 -0.00472 0.00072 0.00007 + D3 0.00148 -0.00016 -0.00312 0.00081 -0.00002 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19321 + A3 0.00023 0.00376 0.02158 + A4 -0.00043 0.00115 -0.00592 0.00267 + D1 -0.00545 -0.00967 0.00035 -0.00112 0.03646 + D2 -0.00013 -0.00067 0.00058 -0.00008 -0.00080 + D3 0.00003 0.00001 0.00091 -0.00029 -0.00076 + D2 D3 + D2 -0.00013 + D3 -0.00007 0.00007 + ITU= 0 + Eigenvalues --- -0.00048 0.00007 0.00055 0.01196 0.02851 + Eigenvalues --- 0.17212 0.22940 0.35094 0.39472 0.39515 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 D3 A4 R4 A3 + 1 0.83518 0.45541 -0.26985 -0.11946 -0.08334 + R3 R1 A2 A1 R5 + 1 0.02306 -0.01646 0.01452 0.00423 -0.00147 + RFO step: Lambda0=4.056655594D-08 Lambda=-4.23714162D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.330 + Iteration 1 RMS(Cart)= 0.02053321 RMS(Int)= 0.00185921 + Iteration 2 RMS(Cart)= 0.00229748 RMS(Int)= 0.00002137 + Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.59D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59010 0.00268 0.00000 0.00234 0.00234 2.59243 + R2 1.94695 0.00068 0.00000 0.00053 0.00053 1.94749 + R3 1.83927 0.00025 0.00000 -0.00016 -0.00016 1.83912 + R4 3.68245 -0.00003 0.00000 0.00884 0.00884 3.69130 + R5 1.96260 0.00003 0.00000 0.00001 0.00001 1.96261 + A1 1.77182 0.00165 0.00000 0.00121 0.00121 1.77303 + A2 1.82594 0.00079 0.00000 -0.00043 -0.00043 1.82551 + A3 3.02922 -0.00010 0.00000 0.00646 0.00646 3.03568 + A4 2.88461 0.00010 0.00000 0.04820 0.04820 2.93281 + D1 -2.36621 -0.02314 0.00000 0.00000 -0.00000 -2.36621 + D2 1.06083 0.00003 0.00000 -0.02233 -0.02233 1.03850 + D3 -0.02328 0.00004 0.00000 0.06644 0.06644 0.04316 + Item Value Threshold Converged? + Maximum Force 0.002679 0.000450 NO + RMS Force 0.001003 0.000300 NO + Maximum Displacement 0.045878 0.001800 NO + RMS Displacement 0.022675 0.001200 NO + Predicted change in Energy=-1.181752D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.856814 -1.556918 -0.069457 + 2 8 0 -0.706355 -2.222920 -0.408389 + 3 1 0 -2.369456 -2.282137 0.453343 + 4 1 0 0.007921 -1.588261 -0.223532 + 5 7 0 1.375389 -0.313829 0.343413 + 6 1 0 2.015526 0.335217 0.841001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.371857 0.000000 + 3 H 1.030565 1.874032 0.000000 + 4 H 1.871352 0.973218 2.567400 0.000000 + 5 N 3.487531 2.922926 4.232043 1.953349 0.000000 + 6 H 4.405011 3.938740 5.121414 2.977159 1.038571 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.94D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.377118 -0.570595 -0.103161 + 2 8 0 0.752719 0.646183 0.004384 + 3 1 0 2.083897 -0.507340 0.644185 + 4 1 0 -0.196627 0.440912 -0.056938 + 5 7 0 -2.075947 -0.089920 -0.012811 + 6 1 0 -3.017216 -0.479429 0.189486 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.0387197 4.5897645 4.1566168 + Leave Link 202 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0986986142 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.22D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.001432 0.000032 0.000026 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7449 S= 0.9124 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.277694746414 + Leave Link 401 at Thu Jul 27 13:03:28 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.329776819363 + DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.329776819363 IErMin= 1 ErrMin= 2.57D-03 + ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 6.43D-04 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.718 Goal= None Shift= 0.000 + Gap= 0.735 Goal= None Shift= 0.000 + GapD= 0.718 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.33D-04 MaxDP=3.63D-03 OVMax= 1.44D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.330103051074 Delta-E= -0.000326231711 Rises=F Damp=F + DIIS: error= 9.20D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330103051074 IErMin= 2 ErrMin= 9.20D-04 + ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 6.43D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.42D-05 MaxDP=1.04D-03 DE=-3.26D-04 OVMax= 6.84D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.330138359915 Delta-E= -0.000035308840 Rises=F Damp=F + DIIS: error= 2.28D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330138359915 IErMin= 3 ErrMin= 2.28D-04 + ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 3.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 + Coeff-Com: -0.258D-01 0.169D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.257D-01 0.169D-01 0.101D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.30D-05 MaxDP=3.75D-04 DE=-3.53D-05 OVMax= 2.95D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.330142683215 Delta-E= -0.000004323300 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330142683215 IErMin= 4 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-06 BMatP= 6.06D-06 + IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 + Coeff-Com: 0.682D-02-0.248D+00 0.699D+00 0.542D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.300D-02-0.109D+00 0.307D+00 0.799D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.43D-05 MaxDP=4.23D-04 DE=-4.32D-06 OVMax= 1.22D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.330142985271 Delta-E= -0.000000302057 Rises=F Damp=F + DIIS: error= 2.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330142985271 IErMin= 4 ErrMin= 1.63D-04 + ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 6.06D-06 + IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 + Coeff-Com: 0.107D-01-0.172D+00 0.107D+00 0.625D+00 0.428D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.464D+00 0.536D+00 + Coeff: 0.435D-02-0.699D-01 0.437D-01 0.530D+00 0.492D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.35D-04 DE=-3.02D-07 OVMax= 7.84D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.330145119340 Delta-E= -0.000002134069 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330145119340 IErMin= 6 ErrMin= 4.62D-05 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 6.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-02-0.324D-01-0.113D+00 0.137D+00 0.299D+00 0.706D+00 + Coeff: 0.306D-02-0.324D-01-0.113D+00 0.137D+00 0.299D+00 0.706D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.59D-06 MaxDP=6.60D-05 DE=-2.13D-06 OVMax= 4.94D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.330146767019 Delta-E= -0.000001647678 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330146767019 IErMin= 1 ErrMin= 7.00D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 8.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.59D-06 MaxDP=6.60D-05 DE=-1.65D-06 OVMax= 7.49D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330146773581 Delta-E= -0.000000006562 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330146773581 IErMin= 2 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 8.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.455D+00 0.545D+00 + Coeff: 0.455D+00 0.545D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.55D-07 MaxDP=7.85D-06 DE=-6.56D-09 OVMax= 4.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330146777012 Delta-E= -0.000000003431 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330146777012 IErMin= 3 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 6.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-02 0.192D+00 0.813D+00 + Coeff: -0.451D-02 0.192D+00 0.813D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.83D-07 MaxDP=9.15D-06 DE=-3.43D-09 OVMax= 6.61D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330146781095 Delta-E= -0.000000004084 Rises=F Damp=F + DIIS: error= 6.75D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330146781095 IErMin= 3 ErrMin= 6.74D-06 + ErrMax= 6.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D+00-0.522D-01 0.602D+00 0.607D+00 + Coeff: -0.157D+00-0.522D-01 0.602D+00 0.607D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.76D-07 MaxDP=9.68D-06 DE=-4.08D-09 OVMax= 6.68D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330146785210 Delta-E= -0.000000004115 Rises=F Damp=F + DIIS: error= 6.72D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330146785210 IErMin= 5 ErrMin= 6.72D-06 + ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.580D-01-0.447D-01 0.113D+00 0.248D+00 0.742D+00 + Coeff: -0.580D-01-0.447D-01 0.113D+00 0.248D+00 0.742D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=8.34D-06 DE=-4.11D-09 OVMax= 6.34D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330146788992 Delta-E= -0.000000003782 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330146788992 IErMin= 6 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-01-0.189D-01 0.935D-02 0.532D-01 0.162D+00 0.815D+00 + Coeff: -0.209D-01-0.189D-01 0.935D-02 0.532D-01 0.162D+00 0.815D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=8.60D-06 DE=-3.78D-09 OVMax= 6.49D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330146792848 Delta-E= -0.000000003857 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330146792848 IErMin= 7 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-01-0.200D-02 0.387D-01-0.167D-01-0.345D+00-0.212D+00 + Coeff-Com: 0.155D+01 + Coeff: -0.154D-01-0.200D-02 0.387D-01-0.167D-01-0.345D+00-0.212D+00 + Coeff: 0.155D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.73D-05 DE=-3.86D-09 OVMax= 1.30D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330146800589 Delta-E= -0.000000007741 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330146800589 IErMin= 8 ErrMin= 6.69D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D+00-0.751D-01 0.814D+00 0.772D+00 0.117D+01-0.723D+01 + Coeff-Com: -0.191D+01 0.767D+01 + Coeff: -0.200D+00-0.751D-01 0.814D+00 0.772D+00 0.117D+01-0.723D+01 + Coeff: -0.191D+01 0.767D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.80D-06 MaxDP=1.32D-04 DE=-7.74D-09 OVMax= 9.95D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330146859209 Delta-E= -0.000000058620 Rises=F Damp=F + DIIS: error= 6.60D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330146859209 IErMin= 9 ErrMin= 6.60D-06 + ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 16.04 CofMax= 10.00 Det=-2.97D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 14.86 CofMax= 10.00 Det=-4.84D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.471D-01-0.210D-01 0.124D+01 0.223D+01-0.639D+01-0.261D+01 + Coeff-Com: 0.651D+01 + Coeff: 0.471D-01-0.210D-01 0.124D+01 0.223D+01-0.639D+01-0.261D+01 + Coeff: 0.651D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.53D-05 MaxDP=7.51D-04 DE=-5.86D-08 OVMax= 5.62D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330147175593 Delta-E= -0.000000316384 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330147175593 IErMin= 8 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.687D-01-0.231D-01 0.109D+01 0.287D+01-0.377D+01-0.521D+01 + Coeff-Com: 0.538D+01 0.739D+00 + Coeff: -0.687D-01-0.231D-01 0.109D+01 0.287D+01-0.377D+01-0.521D+01 + Coeff: 0.538D+01 0.739D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=4.54D-04 DE=-3.16D-07 OVMax= 3.37D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330147353589 Delta-E= -0.000000177996 Rises=F Damp=F + DIIS: error= 5.81D-06 at cycle 11 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330147353589 IErMin= 9 ErrMin= 5.81D-06 + ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 10.84 CofMax= 10.00 Det=-4.14D-13 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.534D-01 0.152D+01 0.333D+01-0.558D+01-0.550D+01 0.614D+01 + Coeff-Com: 0.168D+01-0.648D+00 + Coeff: 0.534D-01 0.152D+01 0.333D+01-0.558D+01-0.550D+01 0.614D+01 + Coeff: 0.168D+01-0.648D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=6.42D-05 DE=-1.78D-07 OVMax= 4.66D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330147377349 Delta-E= -0.000000023760 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 12 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330147377349 IErMin= 9 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 11.95 CofMax= 10.00 Det=-5.93D-13 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.193D+01 0.130D+01-0.781D+01-0.314D+01 0.791D+01-0.383D+01 + Coeff-Com: 0.923D+01-0.457D+01 + Coeff: 0.193D+01 0.130D+01-0.781D+01-0.314D+01 0.791D+01-0.383D+01 + Coeff: 0.923D+01-0.457D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.65D-04 MaxDP=2.30D-03 DE=-2.38D-08 OVMax= 1.68D-02 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330148117493 Delta-E= -0.000000740144 Rises=F Damp=F + DIIS: error= 1.24D-05 at cycle 13 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330148117493 IErMin= 8 ErrMin= 5.76D-06 + ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 24.82 CofMax= 10.00 Det=-5.91D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 17.28 CofMax= 10.00 Det=-6.28D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 15.69 CofMax= 10.00 Det=-1.37D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 14.29 CofMax= 10.00 Det=-1.50D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.855D+00-0.449D+01 0.982D+01-0.534D+01 0.152D+00 + Coeff: 0.855D+00-0.449D+01 0.982D+01-0.534D+01 0.152D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.44D-05 MaxDP=1.34D-03 DE=-7.40D-07 OVMax= 9.58D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330147724167 Delta-E= 0.000000393327 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.330148117493 IErMin= 6 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-10 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 11.39 CofMax= 10.00 Det=-1.80D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.25 CofMax= 10.00 Det=-2.17D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.673D+01-0.727D+01 0.554D+00 0.986D+00 + Coeff: 0.673D+01-0.727D+01 0.554D+00 0.986D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.00D-05 MaxDP=8.38D-04 DE= 3.93D-07 OVMax= 6.09D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330147986434 Delta-E= -0.000000262267 Rises=F Damp=F + DIIS: error= 4.57D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= -186.330148117493 IErMin= 5 ErrMin= 4.57D-06 + ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 9.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D+01-0.487D+01 0.583D+00 0.732D+00 0.119D+01 + Coeff: 0.336D+01-0.487D+01 0.583D+00 0.732D+00 0.119D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=2.25D-03 DE=-2.62D-07 OVMax= 1.60D-02 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330148530550 Delta-E= -0.000000544116 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330148530550 IErMin= 5 ErrMin= 4.57D-06 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 8.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+01-0.273D+01-0.984D-01 0.876D+00 0.853D+00 0.527D+00 + Coeff: 0.157D+01-0.273D+01-0.984D-01 0.876D+00 0.853D+00 0.527D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=2.03D-04 DE=-5.44D-07 OVMax= 1.41D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330148571115 Delta-E= -0.000000040565 Rises=F Damp=F + DIIS: error= 8.23D-06 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330148571115 IErMin= 5 ErrMin= 4.57D-06 + ErrMax= 8.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-09 BMatP= 8.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D+01 0.234D+01-0.881D+00 0.737D+00-0.399D+00-0.128D+01 + Coeff-Com: 0.282D+01 + Coeff: -0.234D+01 0.234D+01-0.881D+00 0.737D+00-0.399D+00-0.128D+01 + Coeff: 0.282D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=6.93D-04 DE=-4.06D-08 OVMax= 4.81D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330148692452 Delta-E= -0.000000121338 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330148692452 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 8.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.679D+00-0.139D+01 0.119D+01-0.751D+00 0.372D+00-0.132D+01 + Coeff-Com: 0.447D+00 0.178D+01 + Coeff: 0.679D+00-0.139D+01 0.119D+01-0.751D+00 0.372D+00-0.132D+01 + Coeff: 0.447D+00 0.178D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.14D-04 MaxDP=3.20D-03 DE=-1.21D-07 OVMax= 2.17D-02 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330148954118 Delta-E= -0.000000261665 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330148954118 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 3.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D+01-0.497D+01 0.154D+01-0.522D+00 0.752D+00-0.863D+00 + Coeff-Com: -0.178D+01 0.233D+01 0.354D+00 + Coeff: 0.416D+01-0.497D+01 0.154D+01-0.522D+00 0.752D+00-0.863D+00 + Coeff: -0.178D+01 0.233D+01 0.354D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.13D-05 MaxDP=6.59D-04 DE=-2.62D-07 OVMax= 4.18D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330148960604 Delta-E= -0.000000006487 Rises=F Damp=F + DIIS: error= 1.72D-05 at cycle 20 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330148960604 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 3.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D+01-0.430D+01 0.121D+01-0.489D+00 0.704D+00 0.164D+00 + Coeff-Com: -0.188D+01 0.113D+01-0.547D+00 0.158D+01 + Coeff: 0.343D+01-0.430D+01 0.121D+01-0.489D+00 0.704D+00 0.164D+00 + Coeff: -0.188D+01 0.113D+01-0.547D+00 0.158D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.65D-03 DE=-6.49D-09 OVMax= 1.09D-02 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330148981619 Delta-E= -0.000000021015 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 21 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330148981619 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 3.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+01-0.158D+01 0.506D+00-0.275D+00 0.298D+00 0.275D-01 + Coeff-Com: -0.565D+00 0.441D+00-0.105D+01 0.172D+01 0.372D+00 + Coeff: 0.110D+01-0.158D+01 0.506D+00-0.275D+00 0.298D+00 0.275D-01 + Coeff: -0.565D+00 0.441D+00-0.105D+01 0.172D+01 0.372D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=3.10D-05 DE=-2.10D-08 OVMax= 9.91D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330148995761 Delta-E= -0.000000014143 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 22 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330148995761 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 3.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D+01 0.238D+01-0.591D+00 0.165D+00-0.330D+00-0.122D+00 + Coeff-Com: 0.121D+01-0.593D+00-0.726D+00 0.439D+00-0.222D+01 0.350D+01 + Coeff: -0.211D+01 0.238D+01-0.591D+00 0.165D+00-0.330D+00-0.122D+00 + Coeff: 0.121D+01-0.593D+00-0.726D+00 0.439D+00-0.222D+01 0.350D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.29D-06 MaxDP=6.65D-05 DE=-1.41D-08 OVMax= 1.89D-04 + + Cycle 29 Pass 1 IDiag 1: + E= -186.330149016118 Delta-E= -0.000000020357 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 23 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330149016118 IErMin=13 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 3.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+00-0.882D-01 0.929D-02 0.127D-01 0.235D-02 0.828D-02 + Coeff-Com: -0.655D-01 0.143D-01 0.208D+00-0.254D+00 0.169D+00-0.275D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.111D+00-0.882D-01 0.929D-02 0.127D-01 0.235D-02 0.828D-02 + Coeff: -0.655D-01 0.143D-01 0.208D+00-0.254D+00 0.169D+00-0.275D+00 + Coeff: 0.115D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.37D-07 MaxDP=1.09D-05 DE=-2.04D-08 OVMax= 6.43D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -186.330149015986 Delta-E= 0.000000000133 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 24 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -186.330149016118 IErMin=13 ErrMin= 1.78D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-10 BMatP= 2.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.971D-01-0.102D+00 0.219D-01-0.314D-02 0.135D-01 0.914D-02 + Coeff-Com: -0.541D-01 0.200D-01 0.628D-01-0.664D-01 0.157D+00-0.143D+00 + Coeff-Com: -0.582D-01 0.105D+01 + Coeff: 0.971D-01-0.102D+00 0.219D-01-0.314D-02 0.135D-01 0.914D-02 + Coeff: -0.541D-01 0.200D-01 0.628D-01-0.664D-01 0.157D+00-0.143D+00 + Coeff: -0.582D-01 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=3.98D-06 DE= 1.33D-10 OVMax= 1.45D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -186.330149016195 Delta-E= -0.000000000209 Rises=F Damp=F + DIIS: error= 5.76D-07 at cycle 25 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330149016195 IErMin=15 ErrMin= 5.76D-07 + ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 2.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-01 0.119D-01-0.270D-02 0.277D-03-0.125D-02-0.859D-03 + Coeff-Com: 0.632D-02-0.260D-02-0.281D-02-0.238D-04 0.571D-02 0.244D-01 + Coeff-Com: -0.100D+00 0.154D+00 0.918D+00 + Coeff: -0.102D-01 0.119D-01-0.270D-02 0.277D-03-0.125D-02-0.859D-03 + Coeff: 0.632D-02-0.260D-02-0.281D-02-0.238D-04 0.571D-02 0.244D-01 + Coeff: -0.100D+00 0.154D+00 0.918D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.29D-08 MaxDP=1.61D-06 DE=-2.09D-10 OVMax= 6.40D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -186.330149016204 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 4.59D-08 at cycle 26 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.330149016204 IErMin=16 ErrMin= 4.59D-08 + ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 3.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.94D-17 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.272D-03 0.208D-03-0.170D-03 0.972D-04-0.738D-04-0.119D-04 + Coeff-Com: 0.171D-03-0.127D-02 0.177D-02-0.229D-02 0.280D-02-0.150D-02 + Coeff-Com: -0.274D-01 0.174D-01 0.101D+01 + Coeff: -0.272D-03 0.208D-03-0.170D-03 0.972D-04-0.738D-04-0.119D-04 + Coeff: 0.171D-03-0.127D-02 0.177D-02-0.229D-02 0.280D-02-0.150D-02 + Coeff: -0.274D-01 0.174D-01 0.101D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.88D-09 MaxDP=1.97D-07 DE=-8.73D-12 OVMax= 7.62D-07 + + SCF Done: E(UB3LYP) = -186.330149016 A.U. after 32 cycles + NFock= 32 Conv=0.89D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7459 S= 0.9128 + = 0.00000000000 + KE= 1.859219871595D+02 PE=-5.591381770895D+02 EE= 1.267873422996D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7459, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:31 2023, MaxMem= 1879048192 cpu: 22.9 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:31 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.12864981D+00-1.95963045D-01 5.09010247D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004673341 0.005424222 0.009904424 + 2 8 0.001749510 -0.006111877 0.012191807 + 3 1 -0.005834866 -0.003686374 -0.009928126 + 4 1 -0.000507218 0.004358398 -0.012180680 + 5 7 -0.000147808 0.000033704 0.000024770 + 6 1 0.000067041 -0.000018073 -0.000012195 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012191807 RMS 0.006019732 + Leave Link 716 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023025596 RMS 0.006678513 + Search for a saddle point. + Step number 2 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38906 + R2 0.00831 0.39468 + R3 0.03698 -0.00379 0.36053 + R4 -0.01640 0.00012 0.01696 0.01941 + R5 -0.00462 0.00020 0.00282 -0.00466 0.39485 + A1 0.09053 0.00785 0.00439 0.00165 0.00050 + A2 0.06888 0.00339 0.00531 0.00613 0.00106 + A3 0.00105 -0.00006 0.00842 0.00752 -0.00331 + A4 -0.00062 -0.00021 -0.00063 -0.00452 0.00166 + D1 0.01124 -0.00172 -0.00946 -0.00028 -0.00009 + D2 0.00182 -0.00018 -0.00491 0.00065 0.00008 + D3 0.00134 -0.00021 -0.00257 0.00105 -0.00007 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19321 + A3 0.00022 0.00375 0.02158 + A4 -0.00048 0.00104 -0.00590 0.00256 + D1 -0.00546 -0.00967 0.00031 -0.00144 0.03647 + D2 -0.00011 -0.00062 0.00058 -0.00001 -0.00065 + D3 -0.00003 -0.00015 0.00095 -0.00033 -0.00120 + D2 D3 + D2 -0.00017 + D3 -0.00003 0.00018 + ITU= 0 0 + Eigenvalues --- -0.00050 0.00011 0.00054 0.01197 0.02851 + Eigenvalues --- 0.17212 0.22940 0.35093 0.39472 0.39515 + Eigenvalues --- 0.472641000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.87585 -0.32447 0.32090 -0.12264 -0.09239 + R3 R1 A2 A1 R5 + 1 0.02298 -0.01647 0.01510 0.00411 -0.00139 + RFO step: Lambda0=2.698637555D-07 Lambda=-1.98039751D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.539 + Iteration 1 RMS(Cart)= 0.01929790 RMS(Int)= 0.00296883 + Iteration 2 RMS(Cart)= 0.00431068 RMS(Int)= 0.00003321 + Iteration 3 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.56D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59243 0.00181 0.00000 0.00208 0.00208 2.59452 + R2 1.94749 0.00046 0.00000 0.00062 0.00062 1.94811 + R3 1.83912 0.00011 0.00000 0.00027 0.00027 1.83938 + R4 3.69130 -0.00004 0.00000 0.00485 0.00485 3.69614 + R5 1.96261 0.00002 0.00000 -0.00003 -0.00003 1.96258 + A1 1.77303 0.00111 0.00000 0.00149 0.00149 1.77452 + A2 1.82551 0.00055 0.00000 0.00011 0.00011 1.82562 + A3 3.03568 -0.00007 0.00000 0.00622 0.00622 3.04190 + A4 2.93281 0.00008 0.00000 0.04873 0.04873 2.98154 + D1 -2.36621 -0.02303 0.00000 0.00000 0.00000 -2.36621 + D2 1.03850 0.00001 0.00000 0.00633 0.00633 1.04483 + D3 0.04316 0.00002 0.00000 0.07464 0.07464 0.11780 + Item Value Threshold Converged? + Maximum Force 0.001812 0.000450 NO + RMS Force 0.000678 0.000300 NO + Maximum Displacement 0.045571 0.001800 NO + RMS Displacement 0.023397 0.001200 NO + Predicted change in Energy=-7.765688D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.863010 -1.561350 -0.070137 + 2 8 0 -0.706935 -2.219981 -0.408831 + 3 1 0 -2.377090 -2.292842 0.443074 + 4 1 0 0.003816 -1.584223 -0.213705 + 5 7 0 1.369789 -0.308675 0.363090 + 6 1 0 2.039641 0.338225 0.822888 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.372959 0.000000 + 3 H 1.030895 1.876291 0.000000 + 4 H 1.872478 0.973360 2.569478 0.000000 + 5 N 3.493976 2.926045 4.240569 1.955913 0.000000 + 6 H 4.431316 3.950345 5.155025 2.985785 1.038554 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.63D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.382060 -0.569570 -0.101429 + 2 8 0 0.752208 0.646032 0.001593 + 3 1 0 2.092588 -0.500009 0.642248 + 4 1 0 -0.196635 0.436247 -0.054240 + 5 7 0 -2.078322 -0.095424 -0.007554 + 6 1 0 -3.039782 -0.449537 0.162131 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.2401018 4.5701089 4.1414362 + Leave Link 202 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0374452948 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.22D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:32 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.001441 0.000028 -0.000217 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 = 0.5000 = 1.7460 S= 0.9128 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.277534899471 + Leave Link 401 at Thu Jul 27 13:03:33 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.329755231749 + DIIS: error= 2.97D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.329755231749 IErMin= 1 ErrMin= 2.97D-03 + ErrMax= 2.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-04 BMatP= 6.94D-04 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.737 Goal= None Shift= 0.000 + GapD= 0.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.41D-04 MaxDP=3.95D-03 OVMax= 1.55D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.330107535454 Delta-E= -0.000352303705 Rises=F Damp=F + DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330107535454 IErMin= 2 ErrMin= 1.06D-03 + ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 6.94D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.60D-05 MaxDP=1.05D-03 DE=-3.52D-04 OVMax= 7.40D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.330145605105 Delta-E= -0.000038069650 Rises=F Damp=F + DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330145605105 IErMin= 3 ErrMin= 2.55D-04 + ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 3.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 + Coeff-Com: -0.174D-01-0.785D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.173D-01-0.783D-01 0.110D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=4.33D-04 DE=-3.81D-05 OVMax= 3.43D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.330151075774 Delta-E= -0.000005470670 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330151075774 IErMin= 4 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 5.26D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.991D-02-0.251D+00 0.600D+00 0.641D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.989D-02-0.251D+00 0.599D+00 0.642D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.59D-05 MaxDP=2.46D-04 DE=-5.47D-06 OVMax= 1.34D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.330152445529 Delta-E= -0.000001369755 Rises=F Damp=F + DIIS: error= 6.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330152445529 IErMin= 5 ErrMin= 6.28D-05 + ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-01-0.166D+00 0.213D+00 0.417D+00 0.525D+00 + Coeff: 0.104D-01-0.166D+00 0.213D+00 0.417D+00 0.525D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=6.91D-05 DE=-1.37D-06 OVMax= 4.78D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.330154706723 Delta-E= -0.000002261194 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330154706723 IErMin= 1 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=6.91D-05 DE=-2.26D-06 OVMax= 1.46D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330154706094 Delta-E= 0.000000000629 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.330154706723 IErMin= 1 ErrMin= 1.92D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D+00 0.393D+00 + Coeff: 0.607D+00 0.393D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=3.46D-05 DE= 6.29D-10 OVMax= 9.28D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330154745503 Delta-E= -0.000000039409 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330154745503 IErMin= 3 ErrMin= 6.40D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+00 0.164D+00 0.718D+00 + Coeff: 0.118D+00 0.164D+00 0.718D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.91D-07 MaxDP=1.35D-05 DE=-3.94D-08 OVMax= 5.37D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330154751436 Delta-E= -0.000000005933 Rises=F Damp=F + DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330154751436 IErMin= 4 ErrMin= 6.30D-06 + ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D+00-0.881D-01 0.389D+00 0.898D+00 + Coeff: -0.199D+00-0.881D-01 0.389D+00 0.898D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.98D-07 MaxDP=1.43D-05 DE=-5.93D-09 OVMax= 8.53D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330154757558 Delta-E= -0.000000006122 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330154757558 IErMin= 5 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.784D-01-0.424D-01 0.760D-01 0.269D+00 0.776D+00 + Coeff: -0.784D-01-0.424D-01 0.760D-01 0.269D+00 0.776D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=9.64D-06 DE=-6.12D-09 OVMax= 6.04D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330154760962 Delta-E= -0.000000003404 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330154760962 IErMin= 5 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-02-0.338D-03-0.325D-01-0.547D-01 0.216D+00 0.867D+00 + Coeff: 0.487D-02-0.338D-03-0.325D-01-0.547D-01 0.216D+00 0.867D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.71D-07 MaxDP=1.08D-05 DE=-3.40D-09 OVMax= 6.80D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330154764741 Delta-E= -0.000000003780 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330154764741 IErMin= 7 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-01 0.116D-01-0.243D-01-0.812D-01-0.154D+00 0.272D+00 + Coeff-Com: 0.954D+00 + Coeff: 0.224D-01 0.116D-01-0.243D-01-0.812D-01-0.154D+00 0.272D+00 + Coeff: 0.954D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=1.24D-05 DE=-3.78D-09 OVMax= 8.15D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330154769256 Delta-E= -0.000000004515 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330154769256 IErMin= 8 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.885D-01-0.446D-01 0.111D+00 0.347D+00 0.440D+00-0.174D+01 + Coeff-Com: -0.369D+01 0.567D+01 + Coeff: -0.885D-01-0.446D-01 0.111D+00 0.347D+00 0.440D+00-0.174D+01 + Coeff: -0.369D+01 0.567D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.45D-06 MaxDP=6.90D-05 DE=-4.51D-09 OVMax= 4.52D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330154794185 Delta-E= -0.000000024929 Rises=F Damp=F + DIIS: error= 6.23D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330154794185 IErMin= 9 ErrMin= 6.23D-06 + ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 26.78 CofMax= 10.00 Det=-7.52D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 17.51 CofMax= 10.00 Det=-2.26D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.93 CofMax= 10.00 Det=-2.54D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.212D-01 0.593D-01 0.101D+01 0.651D+00-0.983D+01 0.908D+01 + Coeff: 0.212D-01 0.593D-01 0.101D+01 0.651D+00-0.983D+01 0.908D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.44D-05 MaxDP=5.35D-04 DE=-2.49D-08 OVMax= 3.49D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330154981644 Delta-E= -0.000000187459 Rises=F Damp=F + DIIS: error= 5.93D-06 at cycle 10 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330154981644 IErMin= 7 ErrMin= 5.93D-06 + ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 18.12 CofMax= 10.00 Det=-2.65D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.32 CofMax= 10.00 Det=-2.73D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.31 CofMax= 10.00 Det=-2.73D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.989D+00-0.874D+01 0.975D+01 0.980D+00 + Coeff: -0.989D+00-0.874D+01 0.975D+01 0.980D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.40D-05 MaxDP=6.91D-04 DE=-1.87D-07 OVMax= 4.46D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330155207795 Delta-E= -0.000000226151 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 11 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330155207795 IErMin= 5 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+01-0.717D+01 0.822D+01 0.912D+00 0.133D+00 + Coeff: -0.109D+01-0.717D+01 0.822D+01 0.912D+00 0.133D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=2.57D-05 DE=-2.26D-07 OVMax= 1.66D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330155215933 Delta-E= -0.000000008138 Rises=F Damp=F + DIIS: error= 5.53D-06 at cycle 12 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330155215933 IErMin= 6 ErrMin= 5.53D-06 + ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 27.14 CofMax= 10.00 Det=-4.42D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 26.81 CofMax= 10.00 Det=-4.69D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 27.55 CofMax= 10.00 Det=-4.92D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 22.30 CofMax= 10.00 Det=-6.04D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.802D+01 0.902D+01 + Coeff: -0.802D+01 0.902D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=2.16D-04 DE=-8.14D-09 OVMax= 1.39D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330155283207 Delta-E= -0.000000067274 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 13 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330155283207 IErMin= 3 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.480D+01 0.503D+01 0.767D+00 + Coeff: -0.480D+01 0.503D+01 0.767D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=8.21D-05 DE=-6.73D-08 OVMax= 5.31D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330155308476 Delta-E= -0.000000025270 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 14 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330155308476 IErMin= 4 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 8.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-01-0.167D+00 0.763D-01 0.112D+01 + Coeff: -0.250D-01-0.167D+00 0.763D-01 0.112D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.84D-06 MaxDP=6.04D-05 DE=-2.53D-08 OVMax= 3.90D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330155326892 Delta-E= -0.000000018416 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330155326892 IErMin= 5 ErrMin= 5.33D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 8.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 11.90 CofMax= 10.00 Det=-1.18D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.920D-01-0.358D+00 0.363D+00 0.109D+01 + Coeff: -0.920D-01-0.358D+00 0.363D+00 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.50D-06 MaxDP=7.14D-05 DE=-1.84D-08 OVMax= 4.57D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330155348362 Delta-E= -0.000000021470 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330155348362 IErMin= 5 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 8.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.153D+01-0.422D+01 0.180D+01 0.463D+01 + Coeff: 0.321D+00-0.153D+01-0.422D+01 0.180D+01 0.463D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.96D-05 MaxDP=6.28D-04 DE=-2.15D-08 OVMax= 4.02D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330155530060 Delta-E= -0.000000181698 Rises=F Damp=F + DIIS: error= 4.94D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330155530060 IErMin= 6 ErrMin= 4.94D-06 + ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-10 BMatP= 8.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D+00-0.115D+01-0.425D+01 0.123D+01 0.409D+01 0.134D+01 + Coeff: -0.248D+00-0.115D+01-0.425D+01 0.123D+01 0.409D+01 0.134D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=6.63D-05 MaxDP=1.06D-03 DE=-1.82D-07 OVMax= 6.73D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330155806628 Delta-E= -0.000000276568 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330155806628 IErMin= 7 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 7.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 16.62 CofMax= 10.00 Det=-1.69D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.153D+01-0.495D+01 0.156D+01 0.473D+01 0.119D+01 0.148D-02 + Coeff: -0.153D+01-0.495D+01 0.156D+01 0.473D+01 0.119D+01 0.148D-02 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=5.31D-05 DE=-2.77D-07 OVMax= 3.35D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330155793695 Delta-E= 0.000000012933 Rises=F Damp=F + DIIS: error= 4.37D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.330155806628 IErMin= 6 ErrMin= 4.34D-06 + ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 91.88 CofMax= 10.00 Det=-9.15D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 36.80 CofMax= 10.00 Det=-8.70D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 38.64 CofMax= 10.00 Det=-8.79D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 30.38 CofMax= 10.00 Det=-1.11D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.149D+01 0.690D+01-0.739D+01 + Coeff: 0.149D+01 0.690D+01-0.739D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.06D-05 MaxDP=1.13D-03 DE= 1.29D-08 OVMax= 7.17D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330155495751 Delta-E= 0.000000297944 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 20 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.330155806628 IErMin= 2 ErrMin= 4.34D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-10 BMatP= 7.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 58.72 CofMax= 10.00 Det=-3.43D-14 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.557D+00 0.779D+00 0.778D+00 + Coeff: -0.557D+00 0.779D+00 0.778D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=2.29D-04 DE= 2.98D-07 OVMax= 1.46D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330155559687 Delta-E= -0.000000063936 Rises=F Damp=F + DIIS: error= 4.89D-06 at cycle 21 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.330155806628 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 7.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 10.17 CofMax= 10.00 Det=-8.07D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.372D-01-0.376D+01 0.480D+01 + Coeff: -0.372D-01-0.376D+01 0.480D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.24D-05 MaxDP=8.38D-04 DE=-6.39D-08 OVMax= 5.32D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330155778574 Delta-E= -0.000000218887 Rises=F Damp=F + DIIS: error= 4.42D-06 at cycle 22 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.330155806628 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 6.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 11.48 CofMax= 10.00 Det=-1.92D-12 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.994D-01 0.463D+00 0.636D+00 + Coeff: -0.994D-01 0.463D+00 0.636D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.45D-05 MaxDP=3.93D-04 DE=-2.19D-07 OVMax= 2.48D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330155678992 Delta-E= 0.000000099582 Rises=F Damp=F + DIIS: error= 4.65D-06 at cycle 23 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.330155806628 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 6.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.780D+00-0.319D+01 0.259D+01 0.238D+01 + Coeff: -0.780D+00-0.319D+01 0.259D+01 0.238D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.28D-04 MaxDP=2.07D-03 DE= 9.96D-08 OVMax= 1.30D-02 + + Cycle 29 Pass 1 IDiag 1: + E= -186.330156146709 Delta-E= -0.000000467717 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 24 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330156146709 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 6.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.449D+00-0.414D+01 0.290D+01 0.293D+01-0.238D+00 + Coeff: -0.449D+00-0.414D+01 0.290D+01 0.293D+01-0.238D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=2.41D-04 DE=-4.68D-07 OVMax= 1.47D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.330156190751 Delta-E= -0.000000044042 Rises=F Damp=F + DIIS: error= 7.58D-06 at cycle 25 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330156190751 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-09 BMatP= 6.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D+01-0.304D+01-0.535D+00 0.566D+00 0.844D+01-0.660D+01 + Coeff: 0.216D+01-0.304D+01-0.535D+00 0.566D+00 0.844D+01-0.660D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.38D-04 MaxDP=2.30D-03 DE=-4.40D-08 OVMax= 1.40D-02 + + Cycle 31 Pass 1 IDiag 1: + E= -186.330156524766 Delta-E= -0.000000334015 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 26 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330156524766 IErMin= 1 ErrMin= 4.34D-06 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 6.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.90 CofMax= 10.00 Det=-1.99D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.60 CofMax= 10.00 Det=-1.62D-12 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.353D+00-0.369D+00 0.410D+01-0.318D+01 0.953D-01 + Coeff: 0.353D+00-0.369D+00 0.410D+01-0.318D+01 0.953D-01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=2.99D-03 DE=-3.34D-07 OVMax= 1.82D-02 + + Cycle 32 Pass 1 IDiag 1: + E= -186.330156059455 Delta-E= 0.000000465311 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 27 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.330156524766 IErMin= 6 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 6.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D+01-0.219D+01 0.154D+01-0.258D+01 0.477D+00 0.253D+01 + Coeff: 0.122D+01-0.219D+01 0.154D+01-0.258D+01 0.477D+00 0.253D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.69D-03 DE= 4.65D-07 OVMax= 1.05D-02 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.330156059 A.U. after 33 cycles + NFock= 32 Conv=0.10D-03 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7466 S= 0.9130 + = 0.00000000000 + KE= 1.859189328713D+02 PE=-5.590185632958D+02 EE= 1.267320290702D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7466, after 0.7679 + Leave Link 502 at Thu Jul 27 13:03:36 2023, MaxMem= 1879048192 cpu: 23.4 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.330156366364 Grad=1.742D-05 Max rot= 0.0003 deg. + QCNR: CnvC1=1.74D-10 CnvC2=1.74D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=1.20D-06 Max=3.09D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.49D-07 Max=1.22D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-07 Max=7.22D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=3.10D-07 Max=3.70D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-07 Max=3.15D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-08 Max=8.53D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-08 Max=2.80D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=8.16D-09 Max=1.83D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-09 Max=1.68D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=5.52D-10 Max=1.08D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=1.13D-10 Max=2.56D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.85D-11 Max=1.74D-10 NDo= 1 + Linear equations converged to 1.742D-10 1.742D-09 after 11 iterations. + Angle between quadratic step and gradient= 59.33 degrees. + ILin= 1 X=0.000D+00 Y=-1.863301563664D+02 DE= 0.00D+00 F= -8.35D-07 + ILin= 2 X=1.000D+00 Y=-1.863301567729D+02 DE=-4.07D-07 + Iteration 2 EE= -186.330156772873 Delta-E= -0.000000406510 Grad=1.819D-04 Max rot= 0.0066 deg. + QCNR: CnvC1=1.82D-09 CnvC2=1.82D-08 + LinEq1: Iter= 0 NonCon= 1 RMS=1.76D-06 Max=4.18D-05 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=1.96D-07 Max=3.36D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-07 Max=8.17D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.31D-07 Max=2.54D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-08 Max=7.46D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-08 Max=6.33D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=2.80D-08 Max=4.32D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=6.69D-09 Max=1.43D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.99D-09 Max=3.59D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 0 RMS=5.24D-10 Max=5.45D-09 NDo= 1 + Linear equations converged to 1.819D-09 1.819D-08 after 9 iterations. + Angle between quadratic step and gradient= 75.24 degrees. + ILin= 1 X=0.000D+00 Y=-1.863301567729D+02 DE= 0.00D+00 F= -2.69D-08 + ILin= 2 X=1.000D+00 Y=-1.863301567863D+02 DE=-1.34D-08 F= 1.68D-11 OKLS=T + Accept linear search using points 1 and 2. + An expanding polynomial of degree 2 produced 0.9994 + Minimum is close to point 2 DX= -6.24D-04 DF= 0.00D+00 DXR= 6.25D-04 DFR= 0.00D+00 which will be used. + Iteration 3 EE= -186.330156786305 Delta-E= -0.000000013432 Grad=5.066D-06 Max rot= 0.0001 deg. + QCNR: CnvC1=5.07D-11 CnvC2=5.07D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=8.25D-08 Max=8.58D-07 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=3.65D-08 Max=7.93D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.42D-08 Max=2.11D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=9.97D-09 Max=1.75D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=8.37D-09 Max=1.17D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=6.01D-09 Max=1.18D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=3.53D-09 Max=4.99D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-09 Max=2.15D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=9.04D-10 Max=1.17D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=4.33D-10 Max=6.20D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=9.74D-11 Max=1.51D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-11 Max=2.34D-10 NDo= 1 + Linear equations converged to 5.066D-11 5.066D-10 after 11 iterations. + Angle between quadratic step and gradient= 88.06 degrees. + ILin= 1 X=0.000D+00 Y=-1.863301567863D+02 DE= 0.00D+00 F= -2.04D-11 + ILin= 2 X=1.000D+00 Y=-1.863301567863D+02 DE=-1.00D-11 + Iteration 4 EE= -186.330156786315 Delta-E= -0.000000000010 Grad=4.091D-07 Max rot= 0.0000 deg. + QCNR: CnvC1=4.09D-12 CnvC2=4.09D-11 + LinEq1: Iter= 0 NonCon= 1 RMS=4.58D-09 Max=4.95D-08 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=2.60D-09 Max=5.09D-08 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.42D-09 Max=2.30D-08 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.31D-09 Max=2.40D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-10 Max=8.28D-09 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=4.13D-10 Max=7.94D-09 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.63D-10 Max=3.17D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.16D-10 Max=2.04D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-11 Max=9.29D-10 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-11 Max=2.78D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=4.17D-12 Max=7.08D-11 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.20D-12 Max=2.09D-11 NDo= 1 + Linear equations converged to 4.091D-12 4.091D-11 after 11 iterations. + Angle between quadratic step and gradient= 90.00 degrees. + ILin= 1 X=0.000D+00 Y=-1.863301567863D+02 DE= 0.00D+00 F= -8.16D-14 + ILin= 2 X=1.000D+00 Y=-1.863301567863D+02 DE=-5.68D-14 + Iteration 5 EE= -186.330156786315 Delta-E= -0.000000000000 Grad=1.108D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.330156786 a.u. after 5 cycles + Convg = 0.1108D-07 47 Fock formations. + S**2 = 1.7466 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7466 S= 0.9130 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7466, after 0.7679 + Leave Link 508 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 44.3 elap: 5.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14171195D+00-1.75690186D-01 4.90589066D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005081213 0.005203468 0.009831075 + 2 8 0.001131188 -0.005979904 0.012331333 + 3 1 -0.005375656 -0.003611466 -0.010116900 + 4 1 -0.000765210 0.004375374 -0.012038845 + 5 7 -0.000125095 0.000017234 -0.000008127 + 6 1 0.000053560 -0.000004705 0.000001464 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012331333 RMS 0.005998239 + Leave Link 716 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022908157 RMS 0.006621097 + Search for a saddle point. + Step number 3 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38900 + R2 0.00830 0.39468 + R3 0.03704 -0.00377 0.36052 + R4 -0.01647 0.00013 0.01712 0.01945 + R5 -0.00463 0.00020 0.00282 -0.00467 0.39485 + A1 0.09051 0.00785 0.00443 0.00165 0.00050 + A2 0.06888 0.00339 0.00531 0.00613 0.00106 + A3 0.00096 -0.00006 0.00859 0.00753 -0.00333 + A4 -0.00127 -0.00017 0.00067 -0.00437 0.00153 + D1 0.01125 -0.00171 -0.00947 -0.00025 -0.00009 + D2 0.00184 -0.00018 -0.00494 0.00065 0.00009 + D3 0.00037 -0.00016 -0.00063 0.00127 -0.00026 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19321 + A3 0.00023 0.00374 0.02157 + A4 -0.00046 0.00103 -0.00595 0.00256 + D1 -0.00545 -0.00967 0.00034 -0.00122 0.03647 + D2 -0.00011 -0.00062 0.00058 0.00002 -0.00065 + D3 -0.00001 -0.00017 0.00088 -0.00032 -0.00088 + D2 D3 + D2 -0.00017 + D3 0.00002 0.00018 + ITU= 0 0 0 + Eigenvalues --- -0.00050 0.00008 0.00056 0.01198 0.02851 + Eigenvalues --- 0.17212 0.22940 0.35089 0.39472 0.39515 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.89309 -0.37466 0.18836 -0.12376 -0.10084 + R3 R1 A2 A1 R5 + 1 0.02295 -0.01650 0.01554 0.00400 -0.00134 + RFO step: Lambda0=5.997104713D-07 Lambda=-5.88410126D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01259463 RMS(Int)= 0.00192905 + Iteration 2 RMS(Cart)= 0.00208814 RMS(Int)= 0.00005807 + Iteration 3 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000001 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.65D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59452 0.00094 0.00000 0.00154 0.00154 2.59605 + R2 1.94811 0.00021 0.00000 0.00054 0.00054 1.94865 + R3 1.83938 -0.00016 0.00000 0.00010 0.00010 1.83948 + R4 3.69614 -0.00004 0.00000 -0.00633 -0.00633 3.68981 + R5 1.96258 0.00003 0.00000 0.00003 0.00003 1.96261 + A1 1.77452 0.00051 0.00000 0.00132 0.00132 1.77584 + A2 1.82562 0.00026 0.00000 0.00080 0.00080 1.82642 + A3 3.04190 -0.00002 0.00000 0.00128 0.00128 3.04318 + A4 2.98154 0.00004 0.00000 0.02485 0.02485 3.00639 + D1 -2.36621 -0.02291 0.00000 0.00000 0.00000 -2.36621 + D2 1.04483 -0.00000 0.00000 0.01799 0.01799 1.06282 + D3 0.11780 0.00001 0.00000 0.14393 0.14393 0.26173 + Item Value Threshold Converged? + Maximum Force 0.000941 0.000450 NO + RMS Force 0.000342 0.000300 NO + Maximum Displacement 0.026512 0.001800 NO + RMS Displacement 0.014273 0.001200 NO + Predicted change in Energy=-2.703532D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.866302 -1.564638 -0.072495 + 2 8 0 -0.704816 -2.217752 -0.406628 + 3 1 0 -2.380324 -2.298379 0.438131 + 4 1 0 0.002510 -1.579188 -0.207990 + 5 7 0 1.361472 -0.303153 0.372915 + 6 1 0 2.053670 0.334263 0.812446 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373773 0.000000 + 3 H 1.031181 1.878150 0.000000 + 4 H 1.873774 0.973412 2.571499 0.000000 + 5 N 3.494032 2.922829 4.241017 1.952561 0.000000 + 6 H 4.444674 3.950718 5.170225 2.984936 1.038568 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.09D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.384790 -0.567959 -0.100672 + 2 8 0 0.749402 0.645844 0.000414 + 3 1 0 2.096092 -0.495119 0.642346 + 4 1 0 -0.198789 0.432623 -0.054378 + 5 7 0 -2.076525 -0.100501 -0.005551 + 6 1 0 -3.050378 -0.425034 0.152285 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.4015487 4.5697230 4.1424889 + Leave Link 202 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0309341125 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:42 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:43 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:43 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000923 0.000021 -0.000362 Ang= 0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7466 S= 0.9130 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.277555265182 + Leave Link 401 at Thu Jul 27 13:03:43 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.329985252359 + DIIS: error= 2.04D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.329985252359 IErMin= 1 ErrMin= 2.04D-03 + ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + GapD= 0.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.58D-04 MaxDP=2.98D-03 OVMax= 1.04D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.330138390498 Delta-E= -0.000153138139 Rises=F Damp=F + DIIS: error= 7.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330138390498 IErMin= 2 ErrMin= 7.18D-04 + ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 3.01D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.96D-05 MaxDP=7.30D-04 DE=-1.53D-04 OVMax= 4.97D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.330154782088 Delta-E= -0.000016391590 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330154782088 IErMin= 3 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 1.54D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.200D-01-0.502D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.199D-01-0.501D-01 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.27D-05 MaxDP=3.04D-04 DE=-1.64D-05 OVMax= 2.24D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.330157161298 Delta-E= -0.000002379210 Rises=F Damp=F + DIIS: error= 8.70D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330157161298 IErMin= 4 ErrMin= 8.70D-05 + ErrMax= 8.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 2.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-01-0.262D+00 0.545D+00 0.704D+00 + Coeff: 0.124D-01-0.262D+00 0.545D+00 0.704D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=1.68D-04 DE=-2.38D-06 OVMax= 1.01D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.330157796744 Delta-E= -0.000000635447 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330157796744 IErMin= 5 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.925D-02-0.140D+00 0.158D+00 0.348D+00 0.626D+00 + Coeff: 0.925D-02-0.140D+00 0.158D+00 0.348D+00 0.626D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=4.54D-05 DE=-6.35D-07 OVMax= 2.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.330159018782 Delta-E= -0.000001222037 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330159018782 IErMin= 1 ErrMin= 1.48D-05 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 7.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=4.54D-05 DE=-1.22D-06 OVMax= 1.43D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330158990521 Delta-E= 0.000000028261 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.330159018782 IErMin= 1 ErrMin= 1.48D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 7.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D+00 0.340D+00 + Coeff: 0.660D+00 0.340D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=3.09D-05 DE= 2.83D-08 OVMax= 9.92D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330159039306 Delta-E= -0.000000048785 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330159039306 IErMin= 3 ErrMin= 4.13D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 7.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-01 0.218D-01 0.997D+00 + Coeff: -0.192D-01 0.218D-01 0.997D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=6.08D-07 MaxDP=9.34D-06 DE=-4.88D-08 OVMax= 4.63D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330159041722 Delta-E= -0.000000002417 Rises=F Damp=F + DIIS: error= 4.10D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330159041722 IErMin= 4 ErrMin= 4.10D-06 + ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D+00-0.849D-01 0.563D+00 0.720D+00 + Coeff: -0.198D+00-0.849D-01 0.563D+00 0.720D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.05D-07 MaxDP=8.18D-06 DE=-2.42D-09 OVMax= 4.53D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330159043659 Delta-E= -0.000000001937 Rises=F Damp=F + DIIS: error= 4.10D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330159043659 IErMin= 5 ErrMin= 4.10D-06 + ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01-0.969D-02-0.350D-01 0.392D-01 0.103D+01 + Coeff: -0.205D-01-0.969D-02-0.350D-01 0.392D-01 0.103D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=8.84D-06 DE=-1.94D-09 OVMax= 4.97D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330159045470 Delta-E= -0.000000001811 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330159045470 IErMin= 6 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 4.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-01 0.249D-01-0.162D+00-0.191D+00 0.274D+00 0.998D+00 + Coeff: 0.561D-01 0.249D-01-0.162D+00-0.191D+00 0.274D+00 0.998D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=9.89D-06 DE=-1.81D-09 OVMax= 5.61D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330159047495 Delta-E= -0.000000002025 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330159047495 IErMin= 7 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 4.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D-01 0.199D-01-0.928D-01-0.129D+00-0.872D-01 0.467D+00 + Coeff-Com: 0.778D+00 + Coeff: 0.442D-01 0.199D-01-0.928D-01-0.129D+00-0.872D-01 0.467D+00 + Coeff: 0.778D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.85D-07 MaxDP=8.44D-06 DE=-2.02D-09 OVMax= 4.92D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330159049265 Delta-E= -0.000000001771 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330159049265 IErMin= 8 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 4.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-01 0.583D-02-0.198D-01-0.294D-01-0.913D-01-0.292D+00 + Coeff-Com: -0.442D+00 0.186D+01 + Coeff: 0.131D-01 0.583D-02-0.198D-01-0.294D-01-0.913D-01-0.292D+00 + Coeff: -0.442D+00 0.186D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.99D-05 DE=-1.77D-09 OVMax= 1.16D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330159053426 Delta-E= -0.000000004161 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330159053426 IErMin= 9 ErrMin= 4.06D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 4.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 62.05 CofMax= 10.00 Det=-1.29D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 46.51 CofMax= 10.00 Det=-1.90D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 46.51 CofMax= 10.00 Det=-1.90D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 40.21 CofMax= 10.00 Det=-2.21D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 36.04 CofMax= 10.00 Det=-2.49D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 15.62 CofMax= 10.00 Det=-5.44D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 14.15 CofMax= 10.00 Det=-9.15D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.76 CofMax= 10.00 Det=-9.28D-14 + Coeff-Com: -0.108D+02 0.118D+02 + Coeff: -0.108D+02 0.118D+02 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.27D-05 MaxDP=2.21D-04 DE=-4.16D-09 OVMax= 1.29D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330159099023 Delta-E= -0.000000045596 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330159099023 IErMin= 3 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 4.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 13.99 CofMax= 10.00 Det=-9.09D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.214D+01 0.314D+01 + Coeff: -0.214D+01 0.314D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.76D-05 MaxDP=4.83D-04 DE=-4.56D-08 OVMax= 2.80D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330159193684 Delta-E= -0.000000094661 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 11 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330159193684 IErMin= 3 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 4.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.525D+01 0.497D+01 0.128D+01 + Coeff: -0.525D+01 0.497D+01 0.128D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.47D-05 MaxDP=1.32D-03 DE=-9.47D-08 OVMax= 7.59D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330159419149 Delta-E= -0.000000225465 Rises=F Damp=F + DIIS: error= 3.23D-06 at cycle 12 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330159419149 IErMin= 4 ErrMin= 3.23D-06 + ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 4.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.802D+01 0.672D+01 0.264D+01-0.350D+00 + Coeff: -0.802D+01 0.672D+01 0.264D+01-0.350D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.69D-05 MaxDP=6.58D-04 DE=-2.25D-07 OVMax= 3.74D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330159513101 Delta-E= -0.000000093953 Rises=F Damp=F + DIIS: error= 6.31D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330159513101 IErMin= 4 ErrMin= 3.23D-06 + ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 4.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+01-0.184D+00-0.122D+00 0.565D+01-0.263D+01 + Coeff: -0.171D+01-0.184D+00-0.122D+00 0.565D+01-0.263D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=9.09D-05 MaxDP=1.63D-03 DE=-9.40D-08 OVMax= 9.23D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330159696704 Delta-E= -0.000000183602 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330159696704 IErMin= 4 ErrMin= 3.23D-06 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 4.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 11.74 CofMax= 10.00 Det=-9.32D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.60 CofMax= 10.00 Det=-2.03D-12 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.216D+01 0.929D+01-0.797D+01 0.184D+01 + Coeff: -0.216D+01 0.929D+01-0.797D+01 0.184D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=4.74D-04 DE=-1.84D-07 OVMax= 2.57D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330159656301 Delta-E= 0.000000040403 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.330159696704 IErMin= 5 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 4.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D+01 0.556D+01-0.433D+01 0.818D+00 0.106D+01 + Coeff: -0.211D+01 0.556D+01-0.433D+01 0.818D+00 0.106D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.09D-04 MaxDP=1.98D-03 DE= 4.04D-08 OVMax= 1.11D-02 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330159812605 Delta-E= -0.000000156304 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330159812605 IErMin= 5 ErrMin= 2.13D-06 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D+01 0.294D+01-0.171D+01-0.217D+00 0.140D+01 0.377D+00 + Coeff: -0.179D+01 0.294D+01-0.171D+01-0.217D+00 0.140D+01 0.377D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.46D-05 MaxDP=9.96D-04 DE=-1.56D-07 OVMax= 5.55D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330159852729 Delta-E= -0.000000040125 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330159852729 IErMin= 5 ErrMin= 2.13D-06 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D+01 0.390D+01-0.298D+01 0.800D+00 0.153D+01 0.133D+01 + Coeff-Com: -0.116D+01 + Coeff: -0.243D+01 0.390D+01-0.298D+01 0.800D+00 0.153D+01 0.133D+01 + Coeff: -0.116D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.75D-05 MaxDP=7.05D-04 DE=-4.01D-08 OVMax= 3.80D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330159850161 Delta-E= 0.000000002568 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -186.330159852729 IErMin= 5 ErrMin= 2.13D-06 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-08 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.872D+00-0.912D+00 0.183D+01-0.912D+00 0.768D+00 0.268D+00 + Coeff-Com: 0.183D+01-0.993D+00 + Coeff: -0.872D+00-0.912D+00 0.183D+01-0.912D+00 0.768D+00 0.268D+00 + Coeff: 0.183D+01-0.993D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.20D-05 MaxDP=5.91D-04 DE= 2.57D-09 OVMax= 3.25D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330159869040 Delta-E= -0.000000018879 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330159869040 IErMin= 5 ErrMin= 2.13D-06 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.437D+00-0.234D+01 0.275D+01-0.991D+00-0.359D+00-0.493D+00 + Coeff-Com: 0.284D+01-0.218D+01 0.133D+01 + Coeff: 0.437D+00-0.234D+01 0.275D+01-0.991D+00-0.359D+00-0.493D+00 + Coeff: 0.284D+01-0.218D+01 0.133D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.91D-06 MaxDP=1.27D-04 DE=-1.89D-08 OVMax= 5.82D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330159882051 Delta-E= -0.000000013011 Rises=F Damp=F + DIIS: error= 7.41D-07 at cycle 20 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330159882051 IErMin=10 ErrMin= 7.41D-07 + ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D+00 0.141D+01-0.149D+01 0.638D+00 0.795D-01 0.405D+00 + Coeff-Com: -0.113D+01 0.433D+00-0.147D+00 0.120D+01 + Coeff: -0.399D+00 0.141D+01-0.149D+01 0.638D+00 0.795D-01 0.405D+00 + Coeff: -0.113D+01 0.433D+00-0.147D+00 0.120D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=5.90D-06 DE=-1.30D-08 OVMax= 2.22D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330159881906 Delta-E= 0.000000000145 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 21 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -186.330159882051 IErMin=10 ErrMin= 7.41D-07 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 4.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D+00 0.447D+00-0.505D+00 0.202D+00 0.452D-01 0.115D+00 + Coeff-Com: -0.287D+00 0.120D+00-0.163D+00 0.182D+00 0.959D+00 + Coeff: -0.115D+00 0.447D+00-0.505D+00 0.202D+00 0.452D-01 0.115D+00 + Coeff: -0.287D+00 0.120D+00-0.163D+00 0.182D+00 0.959D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=3.93D-05 DE= 1.45D-10 OVMax= 2.01D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330159882064 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 7.54D-07 at cycle 22 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330159882064 IErMin=10 ErrMin= 7.41D-07 + ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 4.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01-0.113D+00 0.111D+00-0.457D-01-0.434D-02-0.270D-01 + Coeff-Com: 0.133D+00-0.721D-01-0.118D-01-0.154D+00 0.698D-01 0.109D+01 + Coeff: 0.271D-01-0.113D+00 0.111D+00-0.457D-01-0.434D-02-0.270D-01 + Coeff: 0.133D+00-0.721D-01-0.118D-01-0.154D+00 0.698D-01 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.80D-07 MaxDP=7.53D-06 DE=-1.58D-10 OVMax= 3.84D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330159882078 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 23 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330159882078 IErMin=13 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-13 BMatP= 4.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-02-0.160D-01 0.206D-01-0.721D-02-0.307D-02-0.494D-02 + Coeff-Com: 0.145D-01-0.144D-01 0.182D-01-0.183D-02-0.719D-01-0.705D-01 + Coeff-Com: 0.113D+01 + Coeff: 0.325D-02-0.160D-01 0.206D-01-0.721D-02-0.307D-02-0.494D-02 + Coeff: 0.145D-01-0.144D-01 0.182D-01-0.183D-02-0.719D-01-0.705D-01 + Coeff: 0.113D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=5.76D-07 DE=-1.40D-11 OVMax= 2.48D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.330159882078 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.73D-08 at cycle 24 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330159882078 IErMin=14 ErrMin= 2.73D-08 + ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-14 BMatP= 8.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-02 0.457D-02-0.352D-02 0.158D-02-0.318D-03 0.773D-03 + Coeff-Com: -0.596D-02 0.228D-02 0.481D-02 0.893D-02-0.151D-01-0.770D-01 + Coeff-Com: 0.129D+00 0.951D+00 + Coeff: -0.120D-02 0.457D-02-0.352D-02 0.158D-02-0.318D-03 0.773D-03 + Coeff: -0.596D-02 0.228D-02 0.481D-02 0.893D-02-0.151D-01-0.770D-01 + Coeff: 0.129D+00 0.951D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=2.09D-07 DE=-1.71D-13 OVMax= 1.01D-06 + + Cycle 30 Pass 1 IDiag 1: + E= -186.330159882078 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 25 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -186.330159882078 IErMin=15 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 6.17D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-04 0.438D-03-0.674D-03 0.202D-03 0.508D-05 0.821D-04 + Coeff-Com: -0.788D-03 0.101D-02-0.707D-03-0.486D-03 0.461D-02 0.443D-02 + Coeff-Com: -0.648D-01 0.349D-01 0.102D+01 + Coeff: 0.806D-04 0.438D-03-0.674D-03 0.202D-03 0.508D-05 0.821D-04 + Coeff: -0.788D-03 0.101D-02-0.707D-03-0.486D-03 0.461D-02 0.443D-02 + Coeff: -0.648D-01 0.349D-01 0.102D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.09D-09 MaxDP=4.51D-08 DE= 2.27D-13 OVMax= 2.07D-07 + + SCF Done: E(UB3LYP) = -186.330159882 A.U. after 30 cycles + NFock= 30 Conv=0.21D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7464 S= 0.9130 + = 0.00000000000 + KE= 1.859166136191D+02 PE=-5.590064940924D+02 EE= 1.267287864788D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7464, after 0.7679 + Leave Link 502 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 21.5 elap: 2.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14865705D+00-1.59848031D-01 4.83761519D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005503249 0.005093764 0.009712124 + 2 8 0.000405532 -0.005977295 0.012453234 + 3 1 -0.004980546 -0.003625591 -0.010244762 + 4 1 -0.000913180 0.004462088 -0.011915766 + 5 7 -0.000040763 0.000064833 -0.000009807 + 6 1 0.000025708 -0.000017799 0.000004977 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012453234 RMS 0.005996182 + Leave Link 716 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022806768 RMS 0.006584029 + Search for a saddle point. + Step number 4 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38896 + R2 0.00830 0.39468 + R3 0.03707 -0.00377 0.36050 + R4 -0.01646 0.00012 0.01709 0.01944 + R5 -0.00463 0.00020 0.00283 -0.00467 0.39485 + A1 0.09050 0.00785 0.00444 0.00165 0.00050 + A2 0.06889 0.00339 0.00531 0.00613 0.00106 + A3 0.00094 -0.00006 0.00861 0.00753 -0.00333 + A4 -0.00151 -0.00015 0.00093 -0.00441 0.00152 + D1 0.01127 -0.00171 -0.00947 -0.00026 -0.00009 + D2 0.00175 -0.00017 -0.00481 0.00065 0.00008 + D3 -0.00046 -0.00009 0.00034 0.00115 -0.00032 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19321 + A3 0.00023 0.00376 0.02157 + A4 -0.00045 0.00118 -0.00597 0.00259 + D1 -0.00545 -0.00967 0.00035 -0.00110 0.03646 + D2 -0.00010 -0.00058 0.00057 0.00003 -0.00061 + D3 0.00003 0.00031 0.00078 -0.00028 -0.00046 + D2 D3 + D2 -0.00016 + D3 0.00004 0.00012 + ITU= 0 0 0 0 + Eigenvalues --- -0.00049 0.00004 0.00056 0.01198 0.02851 + Eigenvalues --- 0.17211 0.22940 0.35085 0.39471 0.39515 + Eigenvalues --- 0.472611000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 R4 A3 D3 + 1 0.90217 -0.39056 -0.11999 -0.10232 0.08755 + R3 R1 A2 A1 R5 + 1 0.02246 -0.01606 0.01530 0.00384 -0.00128 + RFO step: Lambda0=1.809573343D-07 Lambda=-1.37464147D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01066331 RMS(Int)= 0.00490059 + Iteration 2 RMS(Cart)= 0.00109712 RMS(Int)= 0.00001004 + Iteration 3 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.91D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59605 0.00013 0.00000 0.00012 0.00012 2.59617 + R2 1.94865 -0.00001 0.00000 0.00001 0.00001 1.94866 + R3 1.83948 -0.00015 0.00000 0.00002 0.00002 1.83950 + R4 3.68981 0.00002 0.00000 -0.00963 -0.00963 3.68018 + R5 1.96261 0.00001 0.00000 0.00005 0.00005 1.96266 + A1 1.77584 -0.00001 0.00000 -0.00002 -0.00002 1.77582 + A2 1.82642 -0.00007 0.00000 -0.00018 -0.00018 1.82624 + A3 3.04318 0.00002 0.00000 -0.00602 -0.00602 3.03716 + A4 3.00639 -0.00001 0.00000 -0.01519 -0.01519 2.99120 + D1 -2.36621 -0.02281 0.00000 0.00000 0.00000 -2.36621 + D2 1.06282 -0.00000 0.00000 -0.00313 -0.00313 1.05969 + D3 0.26173 0.00001 0.00000 0.16468 0.16468 0.42641 + Item Value Threshold Converged? + Maximum Force 0.000149 0.000450 YES + RMS Force 0.000064 0.000300 YES + Maximum Displacement 0.019149 0.001800 NO + RMS Displacement 0.010687 0.001200 NO + Predicted change in Energy=-6.159831D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.864621 -1.565329 -0.075814 + 2 8 0 -0.701664 -2.219382 -0.403182 + 3 1 0 -2.377237 -2.295009 0.442000 + 4 1 0 0.004186 -1.577287 -0.210724 + 5 7 0 1.352110 -0.295969 0.367163 + 6 1 0 2.053438 0.324130 0.816936 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373835 0.000000 + 3 H 1.031184 1.878190 0.000000 + 4 H 1.873708 0.973422 2.571449 0.000000 + 5 N 3.486382 2.917351 4.231997 1.947467 0.000000 + 6 H 4.440522 3.943188 5.160557 2.978407 1.038595 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.03D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.382430 -0.567575 -0.101136 + 2 8 0 0.747663 0.646488 0.001541 + 3 1 0 2.090881 -0.497824 0.644902 + 4 1 0 -0.200458 0.434102 -0.057685 + 5 7 0 -2.071668 -0.103313 -0.008811 + 6 1 0 -3.047069 -0.411968 0.170087 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3360176 4.5882664 4.1577756 + Leave Link 202 at Thu Jul 27 13:03:46 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0753921494 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:47 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:47 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:47 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000023 0.000021 -0.000038 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7463 S= 0.9129 + Leave Link 401 at Thu Jul 27 13:03:47 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330056672877 + DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330056672877 IErMin= 1 ErrMin= 1.56D-03 + ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + GapD= 0.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.27D-04 MaxDP=2.26D-03 OVMax= 8.01D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330149009694 Delta-E= -0.000092336817 Rises=F Damp=F + DIIS: error= 5.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330149009694 IErMin= 2 ErrMin= 5.41D-04 + ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 + Coeff-Com: -0.110D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.01D-05 MaxDP=5.63D-04 DE=-9.23D-05 OVMax= 3.85D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330158959044 Delta-E= -0.000009949350 Rises=F Damp=F + DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330158959044 IErMin= 3 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 9.03D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: -0.361D-02-0.206D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.361D-02-0.206D+00 0.121D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.99D-05 MaxDP=2.63D-04 DE=-9.95D-06 OVMax= 1.96D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330160542171 Delta-E= -0.000001583127 Rises=F Damp=F + DIIS: error= 6.02D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160542171 IErMin= 4 ErrMin= 6.02D-05 + ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-01-0.251D+00 0.518D+00 0.720D+00 + Coeff: 0.127D-01-0.251D+00 0.518D+00 0.720D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.83D-06 MaxDP=8.54D-05 DE=-1.58D-06 OVMax= 6.27D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330160772743 Delta-E= -0.000000230571 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160772743 IErMin= 5 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.823D-02-0.117D+00 0.106D+00 0.378D+00 0.625D+00 + Coeff: 0.823D-02-0.117D+00 0.106D+00 0.378D+00 0.625D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.60D-06 MaxDP=2.80D-05 DE=-2.31D-07 OVMax= 2.16D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330160806572 Delta-E= -0.000000033829 Rises=F Damp=F + DIIS: error= 9.33D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160806572 IErMin= 6 ErrMin= 9.33D-06 + ErrMax= 9.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.198D-01-0.166D-01 0.552D-01 0.318D+00 0.661D+00 + Coeff: 0.218D-02-0.198D-01-0.166D-01 0.552D-01 0.318D+00 0.661D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.88D-05 DE=-3.38D-08 OVMax= 6.33D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330160812150 Delta-E= -0.000000005577 Rises=F Damp=F + DIIS: error= 5.04D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160812150 IErMin= 7 ErrMin= 5.04D-06 + ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-02 0.267D-01-0.325D-01-0.103D+00-0.571D-01 0.423D+00 + Coeff-Com: 0.743D+00 + Coeff: -0.136D-02 0.267D-01-0.325D-01-0.103D+00-0.571D-01 0.423D+00 + Coeff: 0.743D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.92D-07 MaxDP=7.97D-06 DE=-5.58D-09 OVMax= 2.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330160814503 Delta-E= -0.000000002354 Rises=F Damp=F + DIIS: error= 6.59D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160814503 IErMin= 8 ErrMin= 6.59D-07 + ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.345D-03 0.561D-02-0.479D-02-0.249D-01-0.316D-01 0.617D-01 + Coeff-Com: 0.140D+00 0.855D+00 + Coeff: -0.345D-03 0.561D-02-0.479D-02-0.249D-01-0.316D-01 0.617D-01 + Coeff: 0.140D+00 0.855D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.80D-06 DE=-2.35D-09 OVMax= 1.31D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330160814622 Delta-E= -0.000000000119 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160814622 IErMin= 9 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-03-0.294D-02 0.440D-02 0.920D-02-0.453D-02-0.501D-01 + Coeff-Com: -0.922D-01 0.328D+00 0.808D+00 + Coeff: 0.122D-03-0.294D-02 0.440D-02 0.920D-02-0.453D-02-0.501D-01 + Coeff: -0.922D-01 0.328D+00 0.808D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.52D-06 DE=-1.19D-10 OVMax= 8.05D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330160814685 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 6.20D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160814685 IErMin=10 ErrMin= 6.20D-07 + ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 5.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-04-0.920D-03 0.806D-03 0.453D-02 0.550D-02-0.515D-02 + Coeff-Com: -0.283D-01-0.158D+00-0.128D-01 0.119D+01 + Coeff: 0.579D-04-0.920D-03 0.806D-03 0.453D-02 0.550D-02-0.515D-02 + Coeff: -0.283D-01-0.158D+00-0.128D-01 0.119D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.68D-06 DE=-6.26D-11 OVMax= 9.06D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330160814740 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 6.15D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160814740 IErMin=11 ErrMin= 6.15D-07 + ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D-04 0.428D-03-0.809D-03-0.756D-03 0.204D-02 0.922D-02 + Coeff-Com: 0.110D-01-0.926D-01-0.163D+00 0.191D+00 0.104D+01 + Coeff: -0.127D-04 0.428D-03-0.809D-03-0.756D-03 0.204D-02 0.922D-02 + Coeff: 0.110D-01-0.926D-01-0.163D+00 0.191D+00 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.94D-08 MaxDP=1.59D-06 DE=-5.56D-11 OVMax= 8.82D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330160814789 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 6.13D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160814789 IErMin=12 ErrMin= 6.13D-07 + ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.287D-04-0.553D-04-0.845D-04-0.266D-03-0.416D-05 + Coeff-Com: 0.794D-03 0.809D-02 0.346D-02-0.498D-01-0.173D-02 0.104D+01 + Coeff: -0.203D-05 0.287D-04-0.553D-04-0.845D-04-0.266D-03-0.416D-05 + Coeff: 0.794D-03 0.809D-02 0.346D-02-0.498D-01-0.173D-02 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.11D-08 MaxDP=1.29D-06 DE=-4.88D-11 OVMax= 7.22D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330160814828 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 6.13D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160814828 IErMin=13 ErrMin= 6.13D-07 + ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-05-0.214D-03 0.386D-03 0.517D-03-0.372D-03-0.350D-02 + Coeff-Com: -0.503D-02 0.207D-01 0.503D-01-0.101D-01-0.392D+00-0.128D+01 + Coeff-Com: 0.262D+01 + Coeff: 0.784D-05-0.214D-03 0.386D-03 0.517D-03-0.372D-03-0.350D-02 + Coeff: -0.503D-02 0.207D-01 0.503D-01-0.101D-01-0.392D+00-0.128D+01 + Coeff: 0.262D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=3.66D-06 DE=-3.91D-11 OVMax= 2.04D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330160814938 Delta-E= -0.000000000110 Rises=F Damp=F + DIIS: error= 6.12D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330160814938 IErMin=14 ErrMin= 6.12D-07 + ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 14 BigCof= 11.98 CofMax= 10.00 Det=-3.94D-15 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.00 CofMax= 10.00 Det=-4.17D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 11.22 CofMax= 10.00 Det=-4.79D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.23 CofMax= 10.00 Det=-4.85D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 10.69 CofMax= 10.00 Det=-5.08D-15 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: -0.601D-03-0.373D-02-0.102D-01 0.102D-01 0.175D+00 0.158D+00 + Coeff-Com: -0.388D+01-0.234D+01 0.689D+01 + Coeff: -0.601D-03-0.373D-02-0.102D-01 0.102D-01 0.175D+00 0.158D+00 + Coeff: -0.388D+01-0.234D+01 0.689D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=2.65D-05 DE=-1.10D-10 OVMax= 1.48D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330160815727 Delta-E= -0.000000000789 Rises=F Damp=F + DIIS: error= 5.99D-07 at cycle 15 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160815727 IErMin=10 ErrMin= 5.99D-07 + ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.770D-02 0.796D-02 0.986D-02-0.475D-01-0.226D+00 0.520D+00 + Coeff-Com: 0.198D+01-0.757D+01 0.183D+00 0.614D+01 + Coeff: 0.770D-02 0.796D-02 0.986D-02-0.475D-01-0.226D+00 0.520D+00 + Coeff: 0.198D+01-0.757D+01 0.183D+00 0.614D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.44D-06 MaxDP=1.54D-04 DE=-7.89D-10 OVMax= 8.57D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330160819924 Delta-E= -0.000000004197 Rises=F Damp=F + DIIS: error= 5.19D-07 at cycle 16 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160819924 IErMin=11 ErrMin= 5.19D-07 + ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 33.59 CofMax= 10.00 Det=-2.45D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 32.34 CofMax= 10.00 Det=-2.49D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 33.73 CofMax= 10.00 Det=-2.61D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 28.49 CofMax= 10.00 Det=-2.93D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 28.34 CofMax= 10.00 Det=-2.93D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 15.06 CofMax= 10.00 Det=-4.18D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 13.37 CofMax= 10.00 Det=-5.24D-15 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.149D+01-0.601D+01 0.395D+01 0.157D+01 + Coeff: 0.149D+01-0.601D+01 0.395D+01 0.157D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=2.03D-04 DE=-4.20D-09 OVMax= 1.13D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330160824480 Delta-E= -0.000000004556 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160824480 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 8.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D+01-0.678D+01 0.185D+01 0.966D+00 0.107D+01 + Coeff: 0.389D+01-0.678D+01 0.185D+01 0.966D+00 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=2.36D-04 DE=-4.56D-09 OVMax= 1.31D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330160828384 Delta-E= -0.000000003904 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160828384 IErMin= 6 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 6.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D+01-0.543D+01 0.730D+00 0.560D+00 0.953D+00 0.271D+00 + Coeff: 0.391D+01-0.543D+01 0.730D+00 0.560D+00 0.953D+00 0.271D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=2.05D-05 DE=-3.90D-09 OVMax= 1.14D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330160828653 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 2.63D-07 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160828653 IErMin= 7 ErrMin= 2.63D-07 + ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 6.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.569D+01 0.378D+01 0.249D+01-0.689D+00-0.939D+00-0.372D+01 + Coeff-Com: 0.576D+01 + Coeff: -0.569D+01 0.378D+01 0.249D+01-0.689D+00-0.939D+00-0.372D+01 + Coeff: 0.576D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=3.48D-04 DE=-2.69D-10 OVMax= 1.94D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330160831472 Delta-E= -0.000000002818 Rises=F Damp=F + DIIS: error= 1.95D-07 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160831472 IErMin= 8 ErrMin= 1.95D-07 + ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 4.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.987D+01 0.727D+01 0.383D+01-0.714D+00-0.160D+01-0.437D+01 + Coeff-Com: 0.568D+01 0.768D+00 + Coeff: -0.987D+01 0.727D+01 0.383D+01-0.714D+00-0.160D+01-0.437D+01 + Coeff: 0.568D+01 0.768D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.30D-06 MaxDP=9.64D-05 DE=-2.82D-09 OVMax= 5.38D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330160831677 Delta-E= -0.000000000205 Rises=F Damp=F + DIIS: error= 2.99D-08 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160831677 IErMin= 9 ErrMin= 2.99D-08 + ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 4.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D+01 0.121D+01 0.982D+00 0.621D-01-0.329D+00-0.104D+01 + Coeff-Com: 0.116D+01 0.118D+00 0.898D+00 + Coeff: -0.207D+01 0.121D+01 0.982D+00 0.621D-01-0.329D+00-0.104D+01 + Coeff: 0.116D+01 0.118D+00 0.898D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=2.66D-05 DE=-2.05D-10 OVMax= 1.48D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330160831689 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 2.54D-08 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160831689 IErMin=10 ErrMin= 2.54D-08 + ErrMax= 2.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-14 BMatP= 1.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D+01-0.168D+01-0.554D+00 0.158D+00 0.272D+00 0.846D+00 + Coeff-Com: -0.117D+01-0.254D+00 0.117D+00 0.122D+01 + Coeff: 0.204D+01-0.168D+01-0.554D+00 0.158D+00 0.272D+00 0.846D+00 + Coeff: -0.117D+01-0.254D+00 0.117D+00 0.122D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=2.89D-06 DE=-1.18D-11 OVMax= 1.58D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330160831689 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.49D-08 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160831689 IErMin=10 ErrMin= 2.54D-08 + ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 8.80D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.707D+00-0.568D+00-0.226D+00 0.194D-01 0.625D-01 0.114D+00 + Coeff-Com: -0.752D-01 0.206D-01-0.442D-01 0.282D+00 0.707D+00 + Coeff: 0.707D+00-0.568D+00-0.226D+00 0.194D-01 0.625D-01 0.114D+00 + Coeff: -0.752D-01 0.206D-01-0.442D-01 0.282D+00 0.707D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.18D-08 MaxDP=6.81D-07 DE=-3.98D-13 OVMax= 3.18D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330160831689 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.18D-08 at cycle 24 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -186.330160831689 IErMin=12 ErrMin= 2.18D-08 + ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 8.80D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.345D+00 0.265D+00 0.120D+00-0.228D-01-0.479D-01-0.119D+00 + Coeff-Com: 0.154D+00 0.248D-01-0.956D-02-0.342D+00 0.355D+00 0.967D+00 + Coeff: -0.345D+00 0.265D+00 0.120D+00-0.228D-01-0.479D-01-0.119D+00 + Coeff: 0.154D+00 0.248D-01-0.956D-02-0.342D+00 0.355D+00 0.967D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=2.40D-07 DE= 5.68D-14 OVMax= 1.09D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330160831689 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.90D-10 at cycle 25 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -186.330160831689 IErMin=13 ErrMin= 5.90D-10 + ErrMax= 5.90D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-17 BMatP= 5.35D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.650D-01 0.506D-01 0.211D-01-0.261D-02-0.950D-02-0.244D-01 + Coeff-Com: 0.301D-01 0.459D-02 0.170D-02-0.496D-01 0.195D-02 0.898D-01 + Coeff-Com: 0.951D+00 + Coeff: -0.650D-01 0.506D-01 0.211D-01-0.261D-02-0.950D-02-0.244D-01 + Coeff: 0.301D-01 0.459D-02 0.170D-02-0.496D-01 0.195D-02 0.898D-01 + Coeff: 0.951D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.18D-10 MaxDP=1.77D-08 DE= 5.68D-14 OVMax= 9.28D-08 + + SCF Done: E(UB3LYP) = -186.330160832 A.U. after 25 cycles + NFock= 25 Conv=0.92D-09 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7452 S= 0.9125 + = 0.00000000000 + KE= 1.859164409332D+02 PE=-5.590941422691D+02 EE= 1.267721483548D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7452, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 20.0 elap: 2.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14652165D+00-1.51962756D-01 4.95403110D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005646700 0.005089796 0.009592378 + 2 8 0.000137374 -0.005873154 0.012528951 + 3 1 -0.004966369 -0.003737866 -0.010193238 + 4 1 -0.000846450 0.004472595 -0.011933646 + 5 7 0.000030774 0.000080295 0.000009049 + 6 1 -0.000002029 -0.000031666 -0.000003493 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012528951 RMS 0.005995239 + Leave Link 716 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022777618 RMS 0.006575407 + Search for a saddle point. + Step number 5 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38898 + R2 0.00830 0.39468 + R3 0.03706 -0.00377 0.36050 + R4 -0.01646 0.00012 0.01708 0.01947 + R5 -0.00463 0.00020 0.00282 -0.00467 0.39485 + A1 0.09050 0.00785 0.00444 0.00165 0.00050 + A2 0.06889 0.00339 0.00532 0.00612 0.00106 + A3 0.00094 -0.00006 0.00860 0.00754 -0.00333 + A4 -0.00142 -0.00015 0.00083 -0.00443 0.00153 + D1 0.01126 -0.00171 -0.00947 -0.00027 -0.00009 + D2 0.00173 -0.00017 -0.00477 0.00065 0.00007 + D3 0.00001 -0.00006 0.00014 0.00082 -0.00019 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19321 + A3 0.00022 0.00375 0.02157 + A4 -0.00045 0.00116 -0.00598 0.00260 + D1 -0.00545 -0.00967 0.00034 -0.00112 0.03646 + D2 -0.00010 -0.00058 0.00057 0.00003 -0.00060 + D3 0.00007 0.00047 0.00065 -0.00014 -0.00031 + D2 D3 + D2 -0.00016 + D3 0.00002 0.00007 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00048 0.00002 0.00058 0.01198 0.02851 + Eigenvalues --- 0.17211 0.22940 0.35086 0.39471 0.39515 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.89226 -0.39181 0.15539 -0.12066 -0.10330 + R3 R1 A2 A1 R5 + 1 0.02218 -0.01590 0.01495 0.00379 -0.00127 + RFO step: Lambda0=7.595855301D-08 Lambda=-1.03537211D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01379179 RMS(Int)= 0.00648295 + Iteration 2 RMS(Cart)= 0.00119711 RMS(Int)= 0.00000978 + Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.99D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59617 -0.00008 0.00000 -0.00021 -0.00021 2.59597 + R2 1.94866 -0.00000 0.00000 -0.00001 -0.00001 1.94864 + R3 1.83950 0.00003 0.00000 -0.00021 -0.00021 1.83929 + R4 3.68018 0.00005 0.00000 -0.00572 -0.00572 3.67446 + R5 1.96266 -0.00002 0.00000 0.00001 0.00001 1.96267 + A1 1.77582 -0.00001 0.00000 -0.00001 -0.00001 1.77581 + A2 1.82624 -0.00003 0.00000 -0.00016 -0.00016 1.82607 + A3 3.03716 0.00002 0.00000 -0.00795 -0.00795 3.02921 + A4 2.99120 -0.00002 0.00000 -0.02635 -0.02635 2.96485 + D1 -2.36621 -0.02278 0.00000 0.00000 0.00000 -2.36621 + D2 1.05969 0.00000 0.00000 -0.05841 -0.05841 1.00128 + D3 0.42641 0.00001 0.00000 0.17874 0.17874 0.60515 + Item Value Threshold Converged? + Maximum Force 0.000076 0.000450 YES + RMS Force 0.000033 0.000300 YES + Maximum Displacement 0.019944 0.001800 NO + RMS Displacement 0.013574 0.001200 NO + Predicted change in Energy=-4.990624D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.860647 -1.564233 -0.077491 + 2 8 0 -0.699214 -2.222488 -0.401368 + 3 1 0 -2.373012 -2.288655 0.447885 + 4 1 0 0.007577 -1.579486 -0.216096 + 5 7 0 1.342457 -0.287561 0.358245 + 6 1 0 2.049050 0.313576 0.825201 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373726 0.000000 + 3 H 1.031177 1.878087 0.000000 + 4 H 1.873420 0.973309 2.571185 0.000000 + 5 N 3.475577 2.913654 4.221034 1.944440 0.000000 + 6 H 4.430209 3.935613 5.144765 2.972473 1.038598 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.03D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.376936 -0.568747 -0.101737 + 2 8 0 0.748044 0.648068 0.003045 + 3 1 0 2.083461 -0.505032 0.646654 + 4 1 0 -0.200808 0.440542 -0.059746 + 5 7 0 -2.066471 -0.105336 -0.013225 + 6 1 0 -3.040260 -0.401473 0.193473 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.0913965 4.6119180 4.1754796 + Leave Link 202 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.1239956717 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.22D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:50 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000309 0.000000 0.000308 Ang= -0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7451 S= 0.9125 + Leave Link 401 at Thu Jul 27 13:03:51 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330016811387 + DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330016811387 IErMin= 1 ErrMin= 1.76D-03 + ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.718 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + GapD= 0.718 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.47D-04 MaxDP=2.75D-03 OVMax= 8.94D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330145413932 Delta-E= -0.000128602545 Rises=F Damp=F + DIIS: error= 5.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330145413932 IErMin= 2 ErrMin= 5.98D-04 + ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=6.83D-04 DE=-1.29D-04 OVMax= 4.28D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330158305556 Delta-E= -0.000012891624 Rises=F Damp=F + DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330158305556 IErMin= 3 ErrMin= 1.44D-04 + ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.19D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 + Coeff-Com: -0.115D-01-0.103D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.115D-01-0.103D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.09D-05 MaxDP=2.92D-04 DE=-1.29D-05 OVMax= 1.97D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330159969323 Delta-E= -0.000001663767 Rises=F Damp=F + DIIS: error= 8.85D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330159969323 IErMin= 4 ErrMin= 8.85D-05 + ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.265D+00 0.756D+00 0.498D+00 + Coeff: 0.107D-01-0.265D+00 0.756D+00 0.498D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.68D-06 MaxDP=1.06D-04 DE=-1.66D-06 OVMax= 6.85D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330160597597 Delta-E= -0.000000628275 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160597597 IErMin= 5 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-02-0.140D+00 0.131D+00 0.266D+00 0.734D+00 + Coeff: 0.951D-02-0.140D+00 0.131D+00 0.266D+00 0.734D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.43D-06 MaxDP=5.91D-05 DE=-6.28D-07 OVMax= 4.14D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330160698054 Delta-E= -0.000000100457 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160698054 IErMin= 6 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.844D-03 0.664D-03-0.359D-01-0.147D-01 0.941D-01 0.955D+00 + Coeff: 0.844D-03 0.664D-03-0.359D-01-0.147D-01 0.941D-01 0.955D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.64D-05 DE=-1.00D-07 OVMax= 9.71D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330160703731 Delta-E= -0.000000005677 Rises=F Damp=F + DIIS: error= 2.79D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160703731 IErMin= 7 ErrMin= 2.79D-06 + ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-02 0.248D-01-0.295D-01-0.547D-01-0.110D+00 0.441D+00 + Coeff-Com: 0.730D+00 + Coeff: -0.130D-02 0.248D-01-0.295D-01-0.547D-01-0.110D+00 0.441D+00 + Coeff: 0.730D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.15D-07 MaxDP=8.17D-06 DE=-5.68D-09 OVMax= 2.34D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330160705106 Delta-E= -0.000000001375 Rises=F Damp=F + DIIS: error= 6.58D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160705106 IErMin= 8 ErrMin= 6.58D-07 + ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-03 0.373D-02-0.251D-02-0.105D-01-0.265D-01 0.252D-01 + Coeff-Com: 0.124D+00 0.887D+00 + Coeff: -0.247D-03 0.373D-02-0.251D-02-0.105D-01-0.265D-01 0.252D-01 + Coeff: 0.124D+00 0.887D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.73D-06 DE=-1.37D-09 OVMax= 7.97D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330160705189 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 6.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160705189 IErMin= 9 ErrMin= 6.07D-07 + ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-04-0.137D-02 0.271D-02 0.143D-02 0.659D-03-0.422D-01 + Coeff-Com: -0.290D-01 0.404D+00 0.664D+00 + Coeff: 0.434D-04-0.137D-02 0.271D-02 0.143D-02 0.659D-03-0.422D-01 + Coeff: -0.290D-01 0.404D+00 0.664D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.33D-08 MaxDP=1.25D-06 DE=-8.32D-11 OVMax= 5.12D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330160705227 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 5.96D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160705227 IErMin=10 ErrMin= 5.96D-07 + ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-04-0.443D-03 0.388D-03 0.890D-03 0.337D-02-0.521D-02 + Coeff-Com: -0.148D-01-0.931D-01 0.877D-01 0.102D+01 + Coeff: 0.271D-04-0.443D-03 0.388D-03 0.890D-03 0.337D-02-0.521D-02 + Coeff: -0.148D-01-0.931D-01 0.877D-01 0.102D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.62D-08 MaxDP=1.36D-06 DE=-3.77D-11 OVMax= 7.18D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330160705267 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 5.89D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160705267 IErMin=11 ErrMin= 5.89D-07 + ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.935D-05 0.322D-03-0.665D-03-0.364D-03 0.630D-03 0.101D-01 + Coeff-Com: 0.613D-02-0.109D+00-0.151D+00 0.139D-01 0.123D+01 + Coeff: -0.935D-05 0.322D-03-0.665D-03-0.364D-03 0.630D-03 0.101D-01 + Coeff: 0.613D-02-0.109D+00-0.151D+00 0.139D-01 0.123D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.68D-08 MaxDP=1.73D-06 DE=-3.98D-11 OVMax= 9.62D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330160705317 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 5.86D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160705317 IErMin=12 ErrMin= 5.86D-07 + ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 1.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-05 0.252D-04-0.330D-04-0.842D-04-0.183D-03-0.161D-03 + Coeff-Com: 0.668D-03 0.150D-01-0.421D-02-0.838D-01-0.963D-01 0.117D+01 + Coeff: -0.197D-05 0.252D-04-0.330D-04-0.842D-04-0.183D-03-0.161D-03 + Coeff: 0.668D-03 0.150D-01-0.421D-02-0.838D-01-0.963D-01 0.117D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.26D-08 MaxDP=1.49D-06 DE=-5.07D-11 OVMax= 8.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330160705361 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 5.85D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160705361 IErMin=13 ErrMin= 5.85D-07 + ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-12 BMatP= 9.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-05-0.167D-03 0.304D-03 0.278D-03 0.104D-03-0.364D-02 + Coeff-Com: -0.351D-02 0.201D-01 0.514D-01 0.103D+00-0.364D+00-0.149D+01 + Coeff-Com: 0.269D+01 + Coeff: 0.658D-05-0.167D-03 0.304D-03 0.278D-03 0.104D-03-0.364D-02 + Coeff: -0.351D-02 0.201D-01 0.514D-01 0.103D+00-0.364D+00-0.149D+01 + Coeff: 0.269D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=3.71D-06 DE=-4.36D-11 OVMax= 2.08D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330160705468 Delta-E= -0.000000000107 Rises=F Damp=F + DIIS: error= 5.83D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330160705468 IErMin=14 ErrMin= 5.83D-07 + ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 9.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.678D-05 0.169D-04-0.147D-03 0.323D-03 0.150D-02 0.677D-02 + Coeff-Com: -0.117D-03-0.146D+00-0.632D-01 0.464D+00 0.142D+01-0.602D+01 + Coeff-Com: -0.206D+01 0.740D+01 + Coeff: 0.678D-05 0.169D-04-0.147D-03 0.323D-03 0.150D-02 0.677D-02 + Coeff: -0.117D-03-0.146D+00-0.632D-01 0.464D+00 0.142D+01-0.602D+01 + Coeff: -0.206D+01 0.740D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=2.84D-05 DE=-1.07D-10 OVMax= 1.59D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330160706276 Delta-E= -0.000000000808 Rises=F Damp=F + DIIS: error= 5.68D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330160706276 IErMin=15 ErrMin= 5.68D-07 + ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 9.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 17.56 CofMax= 10.00 Det=-2.87D-15 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 15.11 CofMax= 10.00 Det=-2.98D-15 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 14.69 CofMax= 10.00 Det=-3.00D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 13.82 CofMax= 10.00 Det=-3.01D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.81 CofMax= 10.00 Det=-3.93D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.33 CofMax= 10.00 Det=-4.28D-15 + Inversion failed. Reducing to 9 matrices. + Coeff-Com: 0.196D-02 0.380D-01-0.346D-01-0.854D+00 0.570D+00 0.837D+01 + Coeff-Com: -0.798D+01-0.742D+01 0.831D+01 + Coeff: 0.196D-02 0.380D-01-0.346D-01-0.854D+00 0.570D+00 0.837D+01 + Coeff: -0.798D+01-0.742D+01 0.831D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=1.98D-04 DE=-8.08D-10 OVMax= 1.11D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330160711210 Delta-E= -0.000000004933 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 16 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160711210 IErMin=10 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 9.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 12.67 CofMax= 10.00 Det=-4.87D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 12.80 CofMax= 10.00 Det=-5.02D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 13.02 CofMax= 10.00 Det=-5.68D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.85 CofMax= 10.00 Det=-5.96D-15 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.495D+00 0.178D+01 0.471D+01-0.778D+01 0.740D+00 0.204D+01 + Coeff: -0.495D+00 0.178D+01 0.471D+01-0.778D+01 0.740D+00 0.204D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=2.34D-04 DE=-4.93D-09 OVMax= 1.31D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330160715500 Delta-E= -0.000000004290 Rises=F Damp=F + DIIS: error= 3.01D-07 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160715500 IErMin= 7 ErrMin= 3.01D-07 + ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 6.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D+00 0.213D+01 0.185D+01-0.456D+01-0.193D+00 0.111D+01 + Coeff-Com: 0.891D+00 + Coeff: -0.220D+00 0.213D+01 0.185D+01-0.456D+01-0.193D+00 0.111D+01 + Coeff: 0.891D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.83D-06 MaxDP=1.79D-04 DE=-4.29D-09 OVMax= 9.98D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330160717647 Delta-E= -0.000000002147 Rises=F Damp=F + DIIS: error= 2.16D-07 at cycle 18 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160717647 IErMin= 8 ErrMin= 2.16D-07 + ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 4.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D+00 0.110D+01 0.951D+00-0.229D+01-0.100D+00 0.472D+00 + Coeff-Com: 0.746D+00 0.323D+00 + Coeff: -0.202D+00 0.110D+01 0.951D+00-0.229D+01-0.100D+00 0.472D+00 + Coeff: 0.746D+00 0.323D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.22D-07 MaxDP=7.68D-06 DE=-2.15D-09 OVMax= 4.28D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330160717718 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 1.84D-07 at cycle 19 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160717718 IErMin= 9 ErrMin= 1.84D-07 + ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D-01 0.118D+00-0.611D+00-0.164D+00 0.654D+00-0.517D+00 + Coeff-Com: -0.312D+00-0.258D+01 0.436D+01 + Coeff: 0.589D-01 0.118D+00-0.611D+00-0.164D+00 0.654D+00-0.517D+00 + Coeff: -0.312D+00-0.258D+01 0.436D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.79D-04 DE=-7.10D-11 OVMax= 1.56D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330160719056 Delta-E= -0.000000001338 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 20 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160719056 IErMin=10 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 2.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D+00 0.367D+00-0.187D+01 0.363D+00 0.122D+01-0.595D+00 + Coeff-Com: -0.453D+00-0.270D+01 0.399D+01 0.422D+00 + Coeff: 0.265D+00 0.367D+00-0.187D+01 0.363D+00 0.122D+01-0.595D+00 + Coeff: -0.453D+00-0.270D+01 0.399D+01 0.422D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.77D-07 MaxDP=1.23D-05 DE=-1.34D-09 OVMax= 6.87D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330160719061 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 7.33D-08 at cycle 21 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160719061 IErMin=11 ErrMin= 7.33D-08 + ErrMax= 7.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 2.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D-01 0.325D+00-0.544D+00-0.433D+00 0.687D+00-0.783D-01 + Coeff-Com: -0.167D+00-0.130D+01 0.160D+01-0.832D-01 0.944D+00 + Coeff: 0.424D-01 0.325D+00-0.544D+00-0.433D+00 0.687D+00-0.783D-01 + Coeff: -0.167D+00-0.130D+01 0.160D+01-0.832D-01 0.944D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=3.92D-06 DE=-5.06D-12 OVMax= 2.18D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330160719061 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 22 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160719061 IErMin=12 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 5.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.774D-01 0.305D+00 0.331D+00-0.542D+00-0.865D-01 0.151D+00 + Coeff-Com: 0.530D-01 0.140D+00-0.384D+00-0.242D+00 0.363D+00 0.989D+00 + Coeff: -0.774D-01 0.305D+00 0.331D+00-0.542D+00-0.865D-01 0.151D+00 + Coeff: 0.530D-01 0.140D+00-0.384D+00-0.242D+00 0.363D+00 0.989D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=9.49D-07 DE=-4.83D-13 OVMax= 5.09D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330160719061 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 23 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160719061 IErMin=13 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 6.08D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-01 0.312D-01 0.159D+00-0.110D+00-0.848D-01 0.315D-01 + Coeff-Com: 0.253D-01 0.101D+00-0.103D+00 0.594D-02-0.758D-01 0.274D+00 + Coeff-Com: 0.781D+00 + Coeff: -0.352D-01 0.312D-01 0.159D+00-0.110D+00-0.848D-01 0.315D-01 + Coeff: 0.253D-01 0.101D+00-0.103D+00 0.594D-02-0.758D-01 0.274D+00 + Coeff: 0.781D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=4.19D-07 DE=-2.84D-14 OVMax= 2.12D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330160719061 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.61D-09 at cycle 24 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -186.330160719061 IErMin=14 ErrMin= 7.61D-09 + ErrMax= 7.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-15 BMatP= 1.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.883D-02-0.263D-01-0.365D-01 0.540D-01 0.796D-02-0.118D-01 + Coeff-Com: -0.481D-02-0.616D-02 0.196D-01 0.706D-02-0.399D-01-0.178D+00 + Coeff-Com: 0.157D+00 0.105D+01 + Coeff: 0.883D-02-0.263D-01-0.365D-01 0.540D-01 0.796D-02-0.118D-01 + Coeff: -0.481D-02-0.616D-02 0.196D-01 0.706D-02-0.399D-01-0.178D+00 + Coeff: 0.157D+00 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.92D-09 MaxDP=6.53D-08 DE= 0.00D+00 OVMax= 2.86D-07 + + SCF Done: E(UB3LYP) = -186.330160719 A.U. after 24 cycles + NFock= 24 Conv=0.29D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7439 S= 0.9120 + = 0.00000000000 + KE= 1.859165846500D+02 PE=-5.591893958154D+02 EE= 1.268186547747D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7439, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:53 2023, MaxMem= 1879048192 cpu: 19.3 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:53 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:53 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:53 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.13993755D+00-1.44796651D-01 5.11111162D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005745433 0.005098182 0.009483001 + 2 8 -0.000085983 -0.005909513 0.012577423 + 3 1 -0.004997418 -0.003826125 -0.010128471 + 4 1 -0.000709186 0.004648249 -0.011943065 + 5 7 0.000063360 0.000002381 0.000020807 + 6 1 -0.000016206 -0.000013174 -0.000009695 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012577423 RMS 0.006004629 + Leave Link 716 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022750395 RMS 0.006568314 + Search for a saddle point. + Step number 6 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38898 + R2 0.00830 0.39468 + R3 0.03705 -0.00377 0.36052 + R4 -0.01649 0.00012 0.01713 0.01948 + R5 -0.00463 0.00020 0.00282 -0.00468 0.39485 + A1 0.09051 0.00785 0.00443 0.00165 0.00050 + A2 0.06889 0.00339 0.00532 0.00612 0.00106 + A3 0.00091 -0.00006 0.00866 0.00756 -0.00334 + A4 -0.00150 -0.00015 0.00094 -0.00440 0.00151 + D1 0.01126 -0.00171 -0.00947 -0.00026 -0.00009 + D2 0.00153 -0.00016 -0.00444 0.00069 0.00005 + D3 0.00091 -0.00012 -0.00147 0.00068 -0.00007 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19321 + A3 0.00022 0.00376 0.02158 + A4 -0.00045 0.00116 -0.00596 0.00258 + D1 -0.00545 -0.00967 0.00035 -0.00112 0.03646 + D2 -0.00010 -0.00053 0.00061 0.00003 -0.00057 + D3 0.00006 0.00022 0.00050 -0.00014 -0.00050 + D2 D3 + D2 -0.00013 + D3 -0.00006 0.00004 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.00050 0.00005 0.00057 0.01198 0.02851 + Eigenvalues --- 0.17211 0.22941 0.35088 0.39471 0.39515 + Eigenvalues --- 0.472621000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.84099 -0.39405 0.33109 -0.12566 -0.10498 + R3 R1 A2 A1 R5 + 1 0.02262 -0.01640 0.01496 0.00392 -0.00130 + RFO step: Lambda0=6.272664126D-07 Lambda=-1.35423582D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01059305 RMS(Int)= 0.00107739 + Iteration 2 RMS(Cart)= 0.00159445 RMS(Int)= 0.00000395 + Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.92D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59597 -0.00018 0.00000 0.00020 0.00020 2.59616 + R2 1.94864 0.00001 0.00000 0.00000 0.00000 1.94864 + R3 1.83929 0.00031 0.00000 -0.00002 -0.00002 1.83927 + R4 3.67446 0.00003 0.00000 0.00775 0.00775 3.68221 + R5 1.96267 -0.00002 0.00000 -0.00001 -0.00001 1.96265 + A1 1.77581 0.00000 0.00000 -0.00002 -0.00002 1.77579 + A2 1.82607 0.00005 0.00000 -0.00015 -0.00015 1.82592 + A3 3.02921 0.00003 0.00000 0.00736 0.00736 3.03657 + A4 2.96485 -0.00000 0.00000 0.02305 0.02305 2.98791 + D1 -2.36621 -0.02275 0.00000 0.00000 -0.00000 -2.36621 + D2 1.00128 0.00002 0.00000 0.02073 0.02073 1.02201 + D3 0.60515 -0.00000 0.00000 -0.12640 -0.12640 0.47875 + Item Value Threshold Converged? + Maximum Force 0.000312 0.000450 YES + RMS Force 0.000110 0.000300 YES + Maximum Displacement 0.019212 0.001800 NO + RMS Displacement 0.011936 0.001200 NO + Predicted change in Energy=-3.739763D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.863358 -1.564354 -0.074845 + 2 8 0 -0.702008 -2.220245 -0.404211 + 3 1 0 -2.376795 -2.293671 0.442656 + 4 1 0 0.004973 -1.579602 -0.211687 + 5 7 0 1.351058 -0.294717 0.366190 + 6 1 0 2.052340 0.323743 0.818276 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373830 0.000000 + 3 H 1.031178 1.878160 0.000000 + 4 H 1.873398 0.973299 2.571163 0.000000 + 5 N 3.484101 2.918262 4.230668 1.948542 0.000000 + 6 H 4.437935 3.943701 5.158409 2.979137 1.038591 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.45D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380460 -0.568564 -0.101154 + 2 8 0 0.748912 0.647159 0.001669 + 3 1 0 2.089778 -0.500329 0.644192 + 4 1 0 -0.199619 0.436913 -0.056605 + 5 7 0 -2.071204 -0.103224 -0.009327 + 6 1 0 -3.046243 -0.411339 0.172433 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.2272724 4.5917478 4.1594681 + Leave Link 202 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0777044358 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000165 -0.000013 -0.000093 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7440 S= 0.9121 + Leave Link 401 at Thu Jul 27 13:03:54 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330044753401 + DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330044753401 IErMin= 1 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.06D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.718 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + GapD= 0.718 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.34D-04 MaxDP=2.48D-03 OVMax= 8.24D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330148072648 Delta-E= -0.000103319247 Rises=F Damp=F + DIIS: error= 5.48D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330148072648 IErMin= 2 ErrMin= 5.48D-04 + ErrMax= 5.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.06D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.19D-05 MaxDP=6.18D-04 DE=-1.03D-04 OVMax= 3.95D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330158937603 Delta-E= -0.000010864955 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330158937603 IErMin= 3 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.00D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: -0.979D-02-0.141D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.978D-02-0.141D+00 0.115D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=2.74D-04 DE=-1.09D-05 OVMax= 1.91D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330160616624 Delta-E= -0.000001679021 Rises=F Damp=F + DIIS: error= 6.42D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160616624 IErMin= 4 ErrMin= 6.42D-05 + ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 1.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-01-0.254D+00 0.514D+00 0.728D+00 + Coeff: 0.129D-01-0.254D+00 0.514D+00 0.728D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.01D-06 MaxDP=1.22D-04 DE=-1.68D-06 OVMax= 7.38D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330160932617 Delta-E= -0.000000315993 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160932617 IErMin= 5 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 7.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D-02-0.127D+00 0.130D+00 0.369D+00 0.620D+00 + Coeff: 0.845D-02-0.127D+00 0.130D+00 0.369D+00 0.620D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=3.51D-05 DE=-3.16D-07 OVMax= 2.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330160971189 Delta-E= -0.000000038572 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160971189 IErMin= 6 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-02-0.280D-01-0.160D-01 0.646D-01 0.386D+00 0.591D+00 + Coeff: 0.281D-02-0.280D-01-0.160D-01 0.646D-01 0.386D+00 0.591D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=1.33D-05 DE=-3.86D-08 OVMax= 8.14D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330160981501 Delta-E= -0.000000010312 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160981501 IErMin= 7 ErrMin= 3.42D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 4.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-02 0.252D-01-0.304D-01-0.900D-01-0.420D-01 0.241D+00 + Coeff-Com: 0.897D+00 + Coeff: -0.126D-02 0.252D-01-0.304D-01-0.900D-01-0.420D-01 0.241D+00 + Coeff: 0.897D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=7.45D-06 DE=-1.03D-08 OVMax= 3.85D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330160983119 Delta-E= -0.000000001618 Rises=F Damp=F + DIIS: error= 9.78D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160983119 IErMin= 8 ErrMin= 9.78D-07 + ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 4.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D-03 0.108D-01-0.101D-01-0.400D-01-0.352D-01 0.670D-01 + Coeff-Com: 0.370D+00 0.638D+00 + Coeff: -0.608D-03 0.108D-01-0.101D-01-0.400D-01-0.352D-01 0.670D-01 + Coeff: 0.370D+00 0.638D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=2.24D-06 DE=-1.62D-09 OVMax= 8.95D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330160983224 Delta-E= -0.000000000104 Rises=F Damp=F + DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160983224 IErMin= 9 ErrMin= 2.79D-07 + ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 3.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.863D-04-0.229D-02 0.352D-02 0.574D-02-0.207D-02-0.404D-01 + Coeff-Com: -0.761D-01 0.176D+00 0.935D+00 + Coeff: 0.863D-04-0.229D-02 0.352D-02 0.574D-02-0.207D-02-0.404D-01 + Coeff: -0.761D-01 0.176D+00 0.935D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.06D-06 DE=-1.04D-10 OVMax= 9.27D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330160983258 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 1.26D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160983258 IErMin=10 ErrMin= 1.26D-07 + ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 4.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.843D-03 0.705D-03 0.332D-02 0.574D-02-0.447D-02 + Coeff-Com: -0.268D-01-0.865D-01-0.113D+00 0.122D+01 + Coeff: 0.520D-04-0.843D-03 0.705D-03 0.332D-02 0.574D-02-0.447D-02 + Coeff: -0.268D-01-0.865D-01-0.113D+00 0.122D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.04D-08 MaxDP=6.19D-07 DE=-3.39D-11 OVMax= 4.75D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330160983265 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160983265 IErMin=11 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 4.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04 0.410D-03-0.744D-03-0.765D-03 0.186D-02 0.738D-02 + Coeff-Com: 0.126D-01-0.496D-01-0.214D+00 0.125D+00 0.112D+01 + Coeff: -0.121D-04 0.410D-03-0.744D-03-0.765D-03 0.186D-02 0.738D-02 + Coeff: 0.126D-01-0.496D-01-0.214D+00 0.125D+00 0.112D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.88D-08 MaxDP=3.39D-07 DE=-7.62D-12 OVMax= 2.27D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330160983268 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160983268 IErMin=12 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.286D-05 0.596D-04-0.993D-04-0.169D-03-0.621D-04 0.421D-03 + Coeff-Com: 0.175D-02 0.339D-03-0.231D-02-0.454D-01 0.605D-01 0.985D+00 + Coeff: -0.286D-05 0.596D-04-0.993D-04-0.169D-03-0.621D-04 0.421D-03 + Coeff: 0.175D-02 0.339D-03-0.231D-02-0.454D-01 0.605D-01 0.985D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.33D-08 MaxDP=2.40D-07 DE=-3.01D-12 OVMax= 1.34D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330160983270 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160983270 IErMin=12 ErrMin= 1.17D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 4.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-06-0.223D-04 0.388D-04 0.478D-04-0.130D-03-0.434D-03 + Coeff-Com: -0.598D-03 0.266D-02 0.132D-01-0.139D-01-0.725D-01 0.933D-01 + Coeff-Com: 0.978D+00 + Coeff: 0.547D-06-0.223D-04 0.388D-04 0.478D-04-0.130D-03-0.434D-03 + Coeff: -0.598D-03 0.266D-02 0.132D-01-0.139D-01-0.725D-01 0.933D-01 + Coeff: 0.978D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.46D-07 DE=-1.42D-12 OVMax= 1.36D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330160983271 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.330160983271 IErMin=12 ErrMin= 1.17D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 3.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-06 0.561D-07-0.348D-05 0.236D-04 0.141D-03 0.249D-03 + Coeff-Com: 0.809D-04-0.314D-02-0.119D-01 0.283D-01 0.519D-01-0.364D+00 + Coeff-Com: -0.922D+00 0.222D+01 + Coeff: 0.451D-06 0.561D-07-0.348D-05 0.236D-04 0.141D-03 0.249D-03 + Coeff: 0.809D-04-0.314D-02-0.119D-01 0.283D-01 0.519D-01-0.364D+00 + Coeff: -0.922D+00 0.222D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.16D-08 MaxDP=5.81D-07 DE=-1.02D-12 OVMax= 3.21D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330160983274 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -186.330160983274 IErMin=12 ErrMin= 1.17D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 3.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.282D-05 0.635D-04-0.120D-03-0.189D-03 0.738D-04 0.516D-03 + Coeff-Com: 0.116D-02 0.105D-02-0.474D-02-0.465D-01 0.736D-01 0.886D+00 + Coeff-Com: 0.201D+00-0.746D+01 0.735D+01 + Coeff: -0.282D-05 0.635D-04-0.120D-03-0.189D-03 0.738D-04 0.516D-03 + Coeff: 0.116D-02 0.105D-02-0.474D-02-0.465D-01 0.736D-01 0.886D+00 + Coeff: 0.201D+00-0.746D+01 0.735D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=3.42D-06 DE=-3.64D-12 OVMax= 1.90D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330160983294 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -186.330160983294 IErMin=16 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 3.93D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.85D-17 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 35.51 CofMax= 10.00 Det=-4.06D-17 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 34.31 CofMax= 10.00 Det=-4.13D-17 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 32.63 CofMax= 10.00 Det=-4.38D-17 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 21.61 CofMax= 10.00 Det=-6.29D-17 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 20.64 CofMax= 10.00 Det=-6.94D-17 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 15.95 CofMax= 10.00 Det=-8.47D-17 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 15.83 CofMax= 10.00 Det=-8.52D-17 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.06 CofMax= 10.00 Det=-1.02D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.21 CofMax= 10.00 Det=-1.03D-16 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.168D+00 0.426D+00 0.383D+01-0.677D+01-0.315D+01 0.683D+01 + Coeff: -0.168D+00 0.426D+00 0.383D+01-0.677D+01-0.315D+01 0.683D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=2.07D-05 DE=-1.95D-11 OVMax= 1.15D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330160983405 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 1.05D-07 at cycle 17 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160983405 IErMin= 7 ErrMin= 1.05D-07 + ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 3.81D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 10.57 CofMax= 10.00 Det=-1.52D-16 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.131D+01 0.359D+01-0.688D+01-0.941D+01 0.942D+01 0.297D+01 + Coeff: 0.131D+01 0.359D+01-0.688D+01-0.941D+01 0.942D+01 0.297D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.34D-06 MaxDP=7.95D-05 DE=-1.12D-10 OVMax= 4.40D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330160983726 Delta-E= -0.000000000321 Rises=F Damp=F + DIIS: error= 6.15D-08 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160983726 IErMin= 7 ErrMin= 6.15D-08 + ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 3.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 13.37 CofMax= 10.00 Det=-1.40D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.45 CofMax= 10.00 Det=-2.10D-16 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.30 CofMax= 10.00 Det=-2.11D-16 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.534D+01 0.262D+01 0.282D+01 0.900D+00 + Coeff: -0.534D+01 0.262D+01 0.282D+01 0.900D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=6.65D-05 DE=-3.21D-10 OVMax= 3.69D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330160983863 Delta-E= -0.000000000137 Rises=F Damp=F + DIIS: error= 2.47D-08 at cycle 19 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160983863 IErMin= 5 ErrMin= 2.47D-08 + ErrMax= 2.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-14 BMatP= 2.49D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D+00-0.140D+01 0.482D+00 0.362D+00 0.880D+00 + Coeff: 0.680D+00-0.140D+01 0.482D+00 0.362D+00 0.880D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=2.40D-05 DE=-1.37D-10 OVMax= 1.33D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330160983884 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 20 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160983884 IErMin= 6 ErrMin= 1.10D-08 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 5.23D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D+00 0.102D+00-0.162D+00-0.243D+00-0.358D+00 0.154D+01 + Coeff: 0.122D+00 0.102D+00-0.162D+00-0.243D+00-0.358D+00 0.154D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.16D-07 MaxDP=1.50D-05 DE=-2.03D-11 OVMax= 8.28D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330160983888 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.36D-09 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160983888 IErMin= 7 ErrMin= 3.36D-09 + ErrMax= 3.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-15 BMatP= 1.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.785D-01 0.181D+00-0.522D-01-0.132D+00-0.322D+00 0.763D+00 + Coeff-Com: 0.640D+00 + Coeff: -0.785D-01 0.181D+00-0.522D-01-0.132D+00-0.322D+00 0.763D+00 + Coeff: 0.640D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=3.84D-06 DE=-4.80D-12 OVMax= 2.13D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330160983889 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 8.62D-10 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160983889 IErMin= 8 ErrMin= 8.62D-10 + ErrMax= 8.62D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-16 BMatP= 4.27D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D+00 0.125D+00 0.580D-02-0.355D-01-0.837D-01 0.197D+00 + Coeff-Com: 0.263D+00 0.645D+00 + Coeff: -0.117D+00 0.125D+00 0.580D-02-0.355D-01-0.837D-01 0.197D+00 + Coeff: 0.263D+00 0.645D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=2.58D-07 DE=-2.27D-13 OVMax= 1.43D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330160983889 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.60D-10 at cycle 23 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -186.330160983889 IErMin= 9 ErrMin= 1.60D-10 + ErrMax= 1.60D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-17 BMatP= 2.76D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-01-0.122D-01-0.877D-03 0.868D-02 0.296D-01-0.845D-01 + Coeff-Com: -0.628D-01-0.168D+00 0.128D+01 + Coeff: 0.112D-01-0.122D-01-0.877D-03 0.868D-02 0.296D-01-0.845D-01 + Coeff: -0.628D-01-0.168D+00 0.128D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.35D-09 MaxDP=2.52D-08 DE= 1.42D-13 OVMax= 1.37D-07 + + SCF Done: E(UB3LYP) = -186.330160984 A.U. after 23 cycles + NFock= 23 Conv=0.14D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7452 S= 0.9125 + = 0.00000000000 + KE= 1.859165992037D+02 PE=-5.590986754724D+02 EE= 1.267742108490D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7452, after 0.7678 + Leave Link 502 at Thu Jul 27 13:03:57 2023, MaxMem= 1879048192 cpu: 19.6 elap: 2.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:03:57 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:03:57 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:03:57 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14469926D+00-1.50986616D-01 4.97208704D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005645249 0.005053943 0.009589417 + 2 8 0.000085870 -0.005938925 0.012517421 + 3 1 -0.004991437 -0.003716949 -0.010187401 + 4 1 -0.000759141 0.004586427 -0.011924127 + 5 7 0.000021221 0.000032292 0.000010512 + 6 1 -0.000001762 -0.000016789 -0.000005823 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012517421 RMS 0.005998351 + Leave Link 716 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022775615 RMS 0.006574904 + Search for a saddle point. + Step number 7 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38898 + R2 0.00830 0.39468 + R3 0.03703 -0.00377 0.36059 + R4 -0.01640 0.00012 0.01691 0.01941 + R5 -0.00463 0.00020 0.00282 -0.00466 0.39485 + A1 0.09050 0.00785 0.00444 0.00164 0.00050 + A2 0.06887 0.00339 0.00535 0.00607 0.00105 + A3 0.00094 -0.00006 0.00856 0.00752 -0.00333 + A4 -0.00151 -0.00015 0.00079 -0.00441 0.00152 + D1 0.01127 -0.00171 -0.00947 -0.00028 -0.00009 + D2 0.00097 -0.00013 -0.00335 0.00084 -0.00005 + D3 0.00037 -0.00010 -0.00028 0.00090 -0.00019 + A1 A2 A3 A4 D1 + A1 0.27970 + A2 0.02679 0.19322 + A3 0.00022 0.00373 0.02156 + A4 -0.00047 0.00105 -0.00596 0.00258 + D1 -0.00545 -0.00967 0.00034 -0.00114 0.03646 + D2 -0.00008 -0.00033 0.00072 0.00000 -0.00048 + D3 0.00009 0.00050 0.00065 -0.00019 -0.00045 + D2 D3 + D2 -0.00004 + D3 0.00001 0.00009 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.00036 0.00005 0.00059 0.01198 0.02849 + Eigenvalues --- 0.17211 0.22940 0.35088 0.39472 0.39515 + Eigenvalues --- 0.472611000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.84799 -0.43862 0.23712 -0.13268 -0.11798 + R3 R1 A2 A1 R5 + 1 0.01927 -0.01441 0.01377 0.00332 -0.00099 + RFO step: Lambda0=1.404973738D-07 Lambda=-1.03265620D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00534000 RMS(Int)= 0.00010337 + Iteration 2 RMS(Cart)= 0.00010223 RMS(Int)= 0.00000009 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 9.04D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59616 -0.00006 0.00000 0.00009 0.00009 2.59626 + R2 1.94864 0.00000 0.00000 0.00000 0.00000 1.94865 + R3 1.83927 0.00013 0.00000 -0.00005 -0.00005 1.83921 + R4 3.68221 0.00003 0.00000 0.00323 0.00323 3.68544 + R5 1.96265 -0.00001 0.00000 -0.00001 -0.00001 1.96264 + A1 1.77579 0.00000 0.00000 -0.00001 -0.00001 1.77577 + A2 1.82592 0.00003 0.00000 -0.00013 -0.00013 1.82579 + A3 3.03657 0.00002 0.00000 0.00318 0.00318 3.03975 + A4 2.98791 -0.00001 0.00000 0.01126 0.01126 2.99917 + D1 -2.36621 -0.02278 0.00000 0.00000 -0.00000 -2.36621 + D2 1.02201 0.00001 0.00000 -0.01861 -0.01861 1.00340 + D3 0.47875 0.00000 0.00000 0.00765 0.00765 0.48640 + Item Value Threshold Converged? + Maximum Force 0.000134 0.000450 YES + RMS Force 0.000046 0.000300 YES + Maximum Displacement 0.009044 0.001800 NO + RMS Displacement 0.005422 0.001200 NO + Predicted change in Energy= 1.864320D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.864031 -1.564085 -0.073218 + 2 8 0 -0.703174 -2.219300 -0.405859 + 3 1 0 -2.378519 -2.295900 0.439697 + 4 1 0 0.004287 -1.580505 -0.209152 + 5 7 0 1.352508 -0.296281 0.370976 + 6 1 0 2.055139 0.327224 0.813934 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373880 0.000000 + 3 H 1.031180 1.878194 0.000000 + 4 H 1.873329 0.973270 2.571101 0.000000 + 5 N 3.485794 2.920155 4.233646 1.950251 0.000000 + 6 H 4.441169 3.947274 5.165090 2.981967 1.038586 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.36D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380840 -0.568936 -0.100716 + 2 8 0 0.749691 0.647156 0.000852 + 3 1 0 2.092266 -0.498903 0.642454 + 4 1 0 -0.198967 0.436752 -0.054225 + 5 7 0 -2.072428 -0.103096 -0.007487 + 6 1 0 -3.049711 -0.410874 0.162372 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.2406309 4.5863671 4.1547035 + Leave Link 202 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0627394184 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000185 -0.000013 0.000057 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7452 S= 0.9125 + Leave Link 401 at Thu Jul 27 13:03:58 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330137100628 + DIIS: error= 5.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330137100628 IErMin= 1 ErrMin= 5.76D-04 + ErrMax= 5.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=6.15D-05 MaxDP=1.05D-03 OVMax= 3.04D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330158254789 Delta-E= -0.000021154162 Rises=F Damp=F + DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330158254789 IErMin= 2 ErrMin= 1.96D-04 + ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 4.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 + Coeff-Com: -0.105D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D+00 0.110D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=2.82D-04 DE=-2.12D-05 OVMax= 1.43D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330160493009 Delta-E= -0.000002238220 Rises=F Damp=F + DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160493009 IErMin= 3 ErrMin= 4.66D-05 + ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 2.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01-0.123D+00 0.113D+01 + Coeff: -0.106D-01-0.123D+00 0.113D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.03D-06 MaxDP=1.24D-04 DE=-2.24D-06 OVMax= 6.99D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330160828066 Delta-E= -0.000000335057 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160828066 IErMin= 4 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.898D-02-0.246D+00 0.652D+00 0.585D+00 + Coeff: 0.898D-02-0.246D+00 0.652D+00 0.585D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=4.38D-05 DE=-3.35D-07 OVMax= 2.25D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330160906580 Delta-E= -0.000000078514 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160906580 IErMin= 5 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.982D-02-0.151D+00 0.150D+00 0.387D+00 0.604D+00 + Coeff: 0.982D-02-0.151D+00 0.150D+00 0.387D+00 0.604D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=2.18D-05 DE=-7.85D-08 OVMax= 1.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330160926525 Delta-E= -0.000000019944 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160926525 IErMin= 6 ErrMin= 3.28D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 6.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.283D-02-0.296D-01-0.157D-01 0.698D-01 0.211D+00 0.761D+00 + Coeff: 0.283D-02-0.296D-01-0.157D-01 0.698D-01 0.211D+00 0.761D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.31D-07 MaxDP=9.94D-06 DE=-1.99D-08 OVMax= 4.04D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330160928404 Delta-E= -0.000000001880 Rises=F Damp=F + DIIS: error= 1.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160928404 IErMin= 7 ErrMin= 1.58D-06 + ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 4.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.257D-01-0.267D-01-0.704D-01-0.114D+00 0.286D+00 + Coeff-Com: 0.900D+00 + Coeff: -0.129D-02 0.257D-01-0.267D-01-0.704D-01-0.114D+00 0.286D+00 + Coeff: 0.900D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=4.32D-06 DE=-1.88D-09 OVMax= 2.32D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330160928962 Delta-E= -0.000000000558 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160928962 IErMin= 8 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-03 0.899D-02-0.658D-02-0.258D-01-0.528D-01 0.529D-01 + Coeff-Com: 0.278D+00 0.746D+00 + Coeff: -0.519D-03 0.899D-02-0.658D-02-0.258D-01-0.528D-01 0.529D-01 + Coeff: 0.278D+00 0.746D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.99D-06 DE=-5.58D-10 OVMax= 9.32D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330160929078 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160929078 IErMin= 9 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 9.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-03-0.336D-02 0.433D-02 0.876D-02 0.485D-02-0.492D-01 + Coeff-Com: -0.128D+00 0.239D+00 0.923D+00 + Coeff: 0.138D-03-0.336D-02 0.433D-02 0.876D-02 0.485D-02-0.492D-01 + Coeff: -0.128D+00 0.239D+00 0.923D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=2.30D-06 DE=-1.16D-10 OVMax= 1.28D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330160929207 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160929207 IErMin= 9 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 4.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.940D-04-0.168D-02 0.140D-02 0.547D-02 0.850D-02-0.716D-02 + Coeff-Com: -0.532D-01-0.119D+00 0.438D-01 0.112D+01 + Coeff: 0.940D-04-0.168D-02 0.140D-02 0.547D-02 0.850D-02-0.716D-02 + Coeff: -0.532D-01-0.119D+00 0.438D-01 0.112D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=2.65D-06 DE=-1.28D-10 OVMax= 1.47D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330160929342 Delta-E= -0.000000000136 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160929342 IErMin= 9 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 3.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-04 0.581D-03-0.902D-03-0.112D-02-0.489D-05 0.102D-01 + Coeff-Com: 0.198D-01-0.659D-01-0.190D+00 0.109D+00 0.112D+01 + Coeff: -0.187D-04 0.581D-03-0.902D-03-0.112D-02-0.489D-05 0.102D-01 + Coeff: 0.198D-01-0.659D-01-0.190D+00 0.109D+00 0.112D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=2.84D-06 DE=-1.36D-10 OVMax= 1.57D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330160929486 Delta-E= -0.000000000144 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160929486 IErMin= 9 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 3.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-05-0.123D-03 0.364D-03-0.163D-03-0.148D-02-0.618D-02 + Coeff-Com: -0.565D-02 0.681D-01 0.139D+00-0.241D+00-0.794D+00 0.184D+01 + Coeff: -0.215D-05-0.123D-03 0.364D-03-0.163D-03-0.148D-02-0.618D-02 + Coeff: -0.565D-02 0.681D-01 0.139D+00-0.241D+00-0.794D+00 0.184D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=4.06D-06 DE=-1.44D-10 OVMax= 2.24D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330160929690 Delta-E= -0.000000000204 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160929690 IErMin=13 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 3.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 10.54 CofMax= 10.00 Det=-8.33D-15 + Inversion failed. Reducing to 12 matrices. + Coeff-Com: -0.115D-02 0.265D-02 0.160D-02-0.480D-03-0.224D-01-0.354D-01 + Coeff-Com: 0.138D+00 0.380D+00-0.147D+00-0.288D+01-0.598D+01 0.954D+01 + Coeff: -0.115D-02 0.265D-02 0.160D-02-0.480D-03-0.224D-01-0.354D-01 + Coeff: 0.138D+00 0.380D+00-0.147D+00-0.288D+01-0.598D+01 0.954D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=4.20D-05 DE=-2.04D-10 OVMax= 2.32D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330160931777 Delta-E= -0.000000002087 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 14 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160931777 IErMin=13 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 3.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 40.47 CofMax= 10.00 Det=-4.36D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 38.96 CofMax= 10.00 Det=-4.46D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 38.81 CofMax= 10.00 Det=-4.46D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 35.81 CofMax= 10.00 Det=-4.87D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 26.21 CofMax= 10.00 Det=-7.00D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 25.17 CofMax= 10.00 Det=-7.24D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 24.75 CofMax= 10.00 Det=-7.27D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 22.77 CofMax= 10.00 Det=-7.76D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 21.59 CofMax= 10.00 Det=-7.96D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.96 CofMax= 10.00 Det=-9.63D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 14.80 CofMax= 10.00 Det=-1.02D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.360D+01 0.460D+01 + Coeff: -0.360D+01 0.460D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.32D-06 MaxDP=1.53D-04 DE=-2.09D-09 OVMax= 8.44D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330160938990 Delta-E= -0.000000007213 Rises=F Damp=F + DIIS: error= 9.23D-07 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160938990 IErMin= 3 ErrMin= 9.23D-07 + ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 2.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.770D+01 0.487D+01 0.383D+01 + Coeff: -0.770D+01 0.487D+01 0.383D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.12D-05 MaxDP=7.60D-04 DE=-7.21D-09 OVMax= 4.18D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330160965765 Delta-E= -0.000000026775 Rises=F Damp=F + DIIS: error= 6.98D-07 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160965765 IErMin= 4 ErrMin= 6.98D-07 + ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D+01 0.472D+01 0.374D+01 0.265D-01 + Coeff: -0.749D+01 0.472D+01 0.374D+01 0.265D-01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.82D-08 MaxDP=1.08D-06 DE=-2.68D-08 OVMax= 5.91D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330160965793 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 6.87D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160965793 IErMin= 5 ErrMin= 6.87D-07 + ErrMax= 6.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D+01 0.374D+01 0.277D+01-0.923D+01 0.955D+01 + Coeff: -0.583D+01 0.374D+01 0.277D+01-0.923D+01 0.955D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=6.61D-05 DE=-2.80D-11 OVMax= 3.64D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330160967422 Delta-E= -0.000000001629 Rises=F Damp=F + DIIS: error= 5.95D-07 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160967422 IErMin= 6 ErrMin= 5.95D-07 + ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 36.05 CofMax= 10.00 Det=-6.62D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 40.19 CofMax= 10.00 Det=-8.90D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 41.54 CofMax= 10.00 Det=-9.52D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 27.37 CofMax= 10.00 Det=-4.68D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.682D+00 0.168D+01 + Coeff: -0.682D+00 0.168D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.49D-06 MaxDP=4.63D-05 DE=-1.63D-09 OVMax= 2.53D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330160968487 Delta-E= -0.000000001064 Rises=F Damp=F + DIIS: error= 4.63D-07 at cycle 19 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160968487 IErMin= 3 ErrMin= 4.63D-07 + ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 4.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D+01 0.326D+01 0.583D+00 + Coeff: -0.285D+01 0.326D+01 0.583D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.70D-04 DE=-1.06D-09 OVMax= 9.34D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330160971961 Delta-E= -0.000000003474 Rises=F Damp=F + DIIS: error= 3.75D-07 at cycle 20 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160971961 IErMin= 4 ErrMin= 3.75D-07 + ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 4.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D+00 0.598D+00 0.420D-01 0.101D+01 + Coeff: -0.653D+00 0.598D+00 0.420D-01 0.101D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=4.85D-05 DE=-3.47D-09 OVMax= 2.66D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330160972813 Delta-E= -0.000000000852 Rises=F Damp=F + DIIS: error= 3.50D-07 at cycle 21 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160972813 IErMin= 5 ErrMin= 3.50D-07 + ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 4.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D+01-0.451D+01-0.910D+00-0.618D-03 0.263D+01 + Coeff: 0.379D+01-0.451D+01-0.910D+00-0.618D-03 0.263D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.44D-06 MaxDP=1.38D-04 DE=-8.52D-10 OVMax= 7.55D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330160974897 Delta-E= -0.000000002084 Rises=F Damp=F + DIIS: error= 2.78D-07 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160974897 IErMin= 6 ErrMin= 2.78D-07 + ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 3.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.396D+01-0.443D+01-0.823D+00-0.130D+01 0.202D+01 0.157D+01 + Coeff: 0.396D+01-0.443D+01-0.823D+00-0.130D+01 0.202D+01 0.157D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.86D-06 MaxDP=1.83D-04 DE=-2.08D-09 OVMax= 1.00D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330160976913 Delta-E= -0.000000002016 Rises=F Damp=F + DIIS: error= 1.81D-07 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160976913 IErMin= 7 ErrMin= 1.81D-07 + ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D+01 0.222D+01 0.455D+00-0.244D+00-0.153D+01 0.772D-02 + Coeff-Com: 0.192D+01 + Coeff: -0.183D+01 0.222D+01 0.455D+00-0.244D+00-0.153D+01 0.772D-02 + Coeff: 0.192D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.29D-04 DE=-2.02D-09 OVMax= 1.25D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330160978233 Delta-E= -0.000000001320 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 24 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160978233 IErMin= 8 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D+01 0.325D+01 0.599D+00 0.834D+00-0.123D+01-0.859D+00 + Coeff-Com: 0.223D+00 0.127D+01 + Coeff: -0.309D+01 0.325D+01 0.599D+00 0.834D+00-0.123D+01-0.859D+00 + Coeff: 0.223D+00 0.127D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.82D-06 MaxDP=8.94D-05 DE=-1.32D-09 OVMax= 4.89D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330160978388 Delta-E= -0.000000000155 Rises=F Damp=F + DIIS: error= 8.18D-08 at cycle 25 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160978388 IErMin= 9 ErrMin= 8.18D-08 + ErrMax= 8.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-13 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D+01 0.112D+01 0.183D+00 0.515D+00-0.178D+00-0.315D+00 + Coeff-Com: -0.437D+00 0.721D+00 0.616D+00 + Coeff: -0.123D+01 0.112D+01 0.183D+00 0.515D+00-0.178D+00-0.315D+00 + Coeff: -0.437D+00 0.721D+00 0.616D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.82D-07 MaxDP=1.08D-05 DE=-1.55D-10 OVMax= 5.91D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330160978393 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 4.23D-08 at cycle 26 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160978393 IErMin=10 ErrMin= 4.23D-08 + ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 8.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-01 0.132D+00 0.445D-01 0.519D-02-0.333D+00 0.185D+00 + Coeff-Com: 0.129D+00-0.170D+00-0.107D+01 0.214D+01 + Coeff: -0.671D-01 0.132D+00 0.445D-01 0.519D-02-0.333D+00 0.185D+00 + Coeff: 0.129D+00-0.170D+00-0.107D+01 0.214D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=1.05D-05 DE=-4.89D-12 OVMax= 5.75D-05 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330160978395 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.20D-09 at cycle 27 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160978395 IErMin=11 ErrMin= 4.20D-09 + ErrMax= 4.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-15 BMatP= 2.28D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-01 0.850D-01 0.276D-01-0.481D-01-0.188D+00 0.423D-01 + Coeff-Com: 0.179D+00-0.882D-01-0.340D+00 0.250D+00 0.110D+01 + Coeff: -0.154D-01 0.850D-01 0.276D-01-0.481D-01-0.188D+00 0.423D-01 + Coeff: 0.179D+00-0.882D-01-0.340D+00 0.250D+00 0.110D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=2.16D-06 DE=-2.02D-12 OVMax= 1.19D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330160978395 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.11D-09 at cycle 28 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -186.330160978395 IErMin=12 ErrMin= 3.11D-09 + ErrMax= 3.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 3.64D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-01 0.120D-01 0.663D-03 0.929D-02 0.186D-01-0.188D-01 + Coeff-Com: -0.175D-01 0.189D-01 0.960D-01-0.922D-01-0.717D-01 0.106D+01 + Coeff: -0.173D-01 0.120D-01 0.663D-03 0.929D-02 0.186D-01-0.188D-01 + Coeff: -0.175D-01 0.189D-01 0.960D-01-0.922D-01-0.717D-01 0.106D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.77D-08 MaxDP=6.98D-07 DE= 2.84D-14 OVMax= 3.82D-06 + + Cycle 29 Pass 1 IDiag 1: + E= -186.330160978395 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.68D-10 at cycle 29 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160978395 IErMin=13 ErrMin= 2.68D-10 + ErrMax= 2.68D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-17 BMatP= 1.17D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-02-0.392D-02-0.151D-02 0.548D-02 0.121D-01-0.399D-02 + Coeff-Com: -0.137D-01 0.794D-02 0.240D-01-0.227D-01-0.753D-01 0.243D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.117D-02-0.392D-02-0.151D-02 0.548D-02 0.121D-01-0.399D-02 + Coeff: -0.137D-01 0.794D-02 0.240D-01-0.227D-01-0.753D-01 0.243D-01 + Coeff: 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.55D-09 MaxDP=2.90D-08 DE=-5.68D-14 OVMax= 1.57D-07 + + SCF Done: E(UB3LYP) = -186.330160978 A.U. after 29 cycles + NFock= 29 Conv=0.15D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7456 S= 0.9127 + = 0.00000000000 + KE= 1.859165873463D+02 PE=-5.590696742702D+02 EE= 1.267601865271D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7456, after 0.7678 + Leave Link 502 at Thu Jul 27 13:04:01 2023, MaxMem= 1879048192 cpu: 23.6 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:04:01 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:01 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:01 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14644398D+00-1.49871848D-01 4.90686496D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005620047 0.005003504 0.009631549 + 2 8 0.000120590 -0.005996196 0.012479308 + 3 1 -0.004987355 -0.003649774 -0.010212569 + 4 1 -0.000765051 0.004632049 -0.011900720 + 5 7 0.000010914 0.000020113 0.000006570 + 6 1 0.000000855 -0.000009695 -0.000004138 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012479308 RMS 0.005996522 + Leave Link 716 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022773944 RMS 0.006574343 + Search for a saddle point. + Step number 8 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38899 + R2 0.00830 0.39468 + R3 0.03700 -0.00377 0.36061 + R4 -0.01618 0.00013 0.01620 0.01917 + R5 -0.00463 0.00020 0.00282 -0.00460 0.39485 + A1 0.09050 0.00785 0.00444 0.00163 0.00050 + A2 0.06885 0.00339 0.00538 0.00584 0.00105 + A3 0.00113 -0.00005 0.00793 0.00730 -0.00328 + A4 -0.00090 -0.00012 -0.00139 -0.00476 0.00168 + D1 0.01127 -0.00171 -0.00947 -0.00026 -0.00009 + D2 -0.00018 -0.00017 0.00008 0.00137 -0.00031 + D3 0.00040 -0.00009 -0.00055 0.00084 -0.00017 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19323 + A3 0.00021 0.00352 0.02137 + A4 -0.00052 0.00028 -0.00628 0.00266 + D1 -0.00545 -0.00967 0.00037 -0.00107 0.03645 + D2 -0.00003 0.00073 0.00122 -0.00014 -0.00056 + D3 0.00008 0.00037 0.00059 -0.00023 -0.00042 + D2 D3 + D2 0.00025 + D3 0.00007 0.00007 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00018 0.00003 0.00058 0.01198 0.02845 + Eigenvalues --- 0.17207 0.22939 0.35077 0.39471 0.39515 + Eigenvalues --- 0.472601000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 A3 R4 + 1 0.74788 -0.59294 0.18346 -0.16932 -0.16273 + R1 R3 A2 A1 R2 + 1 -0.01056 0.00979 0.00884 0.00239 0.00040 + RFO step: Lambda0=5.149691481D-10 Lambda=-1.48637329D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00488662 RMS(Int)= 0.00020405 + Iteration 2 RMS(Cart)= 0.00026470 RMS(Int)= 0.00000016 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 8.53D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59626 -0.00003 0.00000 -0.00018 -0.00018 2.59608 + R2 1.94865 -0.00000 0.00000 0.00001 0.00001 1.94866 + R3 1.83921 0.00009 0.00000 0.00035 0.00035 1.83956 + R4 3.68544 0.00002 0.00000 0.00001 0.00001 3.68545 + R5 1.96264 -0.00001 0.00000 -0.00003 -0.00003 1.96262 + A1 1.77577 0.00000 0.00000 0.00005 0.00005 1.77582 + A2 1.82579 0.00003 0.00000 0.00008 0.00008 1.82587 + A3 3.03975 0.00001 0.00000 0.00218 0.00218 3.04192 + A4 2.99917 -0.00000 0.00000 0.00896 0.00896 3.00813 + D1 -2.36621 -0.02277 0.00000 0.00000 0.00000 -2.36621 + D2 1.00340 0.00000 0.00000 -0.00730 -0.00730 0.99610 + D3 0.48640 0.00000 0.00000 0.05151 0.05151 0.53791 + Item Value Threshold Converged? + Maximum Force 0.000095 0.000450 YES + RMS Force 0.000032 0.000300 YES + Maximum Displacement 0.008534 0.001800 NO + RMS Displacement 0.005113 0.001200 NO + Predicted change in Energy=-7.406008D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.864988 -1.564681 -0.072984 + 2 8 0 -0.703447 -2.218282 -0.406025 + 3 1 0 -2.379892 -2.298297 0.436945 + 4 1 0 0.003633 -1.579711 -0.206333 + 5 7 0 1.351345 -0.295649 0.375356 + 6 1 0 2.059560 0.327772 0.809418 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373786 0.000000 + 3 H 1.031187 1.878157 0.000000 + 4 H 1.873433 0.973454 2.571258 0.000000 + 5 N 3.486581 2.920486 4.235153 1.950257 0.000000 + 6 H 4.445456 3.948911 5.171432 2.982797 1.038572 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.23D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.381537 -0.568684 -0.100304 + 2 8 0 0.749563 0.646965 0.000171 + 3 1 0 2.094199 -0.496761 0.641510 + 4 1 0 -0.199203 0.435688 -0.052903 + 5 7 0 -2.072676 -0.104146 -0.006196 + 6 1 0 -3.053526 -0.404833 0.155524 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.2980085 4.5836410 4.1527607 + Leave Link 202 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0587641111 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000333 -0.000003 -0.000041 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7456 S= 0.9127 + Leave Link 401 at Thu Jul 27 13:04:02 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330141478245 + DIIS: error= 6.70D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330141478245 IErMin= 1 ErrMin= 6.70D-04 + ErrMax= 6.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=5.38D-05 MaxDP=8.08D-04 OVMax= 3.41D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330158756914 Delta-E= -0.000017278670 Rises=F Damp=F + DIIS: error= 2.38D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330158756914 IErMin= 2 ErrMin= 2.38D-04 + ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 3.43D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 + Coeff-Com: -0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=2.05D-04 DE=-1.73D-05 OVMax= 1.63D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330160605755 Delta-E= -0.000001848841 Rises=F Damp=F + DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160605755 IErMin= 3 ErrMin= 5.64D-05 + ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-01-0.453D-01 0.106D+01 + Coeff: -0.191D-01-0.453D-01 0.106D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.73D-06 MaxDP=8.74D-05 DE=-1.85D-06 OVMax= 7.36D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330160825979 Delta-E= -0.000000220224 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160825979 IErMin= 4 ErrMin= 4.07D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 2.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.977D-02-0.274D+00 0.775D+00 0.490D+00 + Coeff: 0.977D-02-0.274D+00 0.775D+00 0.490D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.56D-06 MaxDP=4.46D-05 DE=-2.20D-07 OVMax= 2.79D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330160946084 Delta-E= -0.000000120104 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330160946084 IErMin= 5 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 2.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.949D-02-0.143D+00 0.145D+00 0.218D+00 0.771D+00 + Coeff: 0.949D-02-0.143D+00 0.145D+00 0.218D+00 0.771D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.84D-05 DE=-1.20D-07 OVMax= 1.58D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330160959241 Delta-E= -0.000000013158 Rises=F Damp=F + DIIS: error= 2.37D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330160959241 IErMin= 6 ErrMin= 2.37D-06 + ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 2.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-02-0.129D-01-0.198D-01 0.320D-03 0.158D+00 0.872D+00 + Coeff: 0.182D-02-0.129D-01-0.198D-01 0.320D-03 0.158D+00 0.872D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.04D-07 MaxDP=7.16D-06 DE=-1.32D-08 OVMax= 3.23D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330160960256 Delta-E= -0.000000001015 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330160960256 IErMin= 7 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 2.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-02 0.254D-01-0.284D-01-0.481D-01-0.131D+00 0.403D+00 + Coeff-Com: 0.780D+00 + Coeff: -0.131D-02 0.254D-01-0.284D-01-0.481D-01-0.131D+00 0.403D+00 + Coeff: 0.780D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=3.51D-06 DE=-1.01D-09 OVMax= 1.58D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330160960660 Delta-E= -0.000000000404 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330160960660 IErMin= 7 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 8.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-03 0.523D-02-0.427D-02-0.116D-01-0.360D-01 0.449D-01 + Coeff-Com: 0.163D+00 0.839D+00 + Coeff: -0.319D-03 0.523D-02-0.427D-02-0.116D-01-0.360D-01 0.449D-01 + Coeff: 0.163D+00 0.839D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=2.79D-06 DE=-4.04D-10 OVMax= 1.32D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330160960826 Delta-E= -0.000000000166 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330160960826 IErMin= 9 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 7.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-04-0.228D-02 0.343D-02 0.288D-02 0.665D-02-0.540D-01 + Coeff-Com: -0.652D-01 0.361D+00 0.748D+00 + Coeff: 0.891D-04-0.228D-02 0.343D-02 0.288D-02 0.665D-02-0.540D-01 + Coeff: -0.652D-01 0.361D+00 0.748D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.53D-06 DE=-1.66D-10 OVMax= 1.34D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330160960987 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330160960987 IErMin= 9 ErrMin= 1.34D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 5.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-04-0.118D-03-0.169D-03 0.608D-03 0.419D-02 0.845D-02 + Coeff-Com: -0.351D-02-0.227D+00-0.164D+00 0.138D+01 + Coeff: 0.203D-04-0.118D-03-0.169D-03 0.608D-03 0.419D-02 0.845D-02 + Coeff: -0.351D-02-0.227D+00-0.164D+00 0.138D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=4.07D-06 DE=-1.61D-10 OVMax= 2.22D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330160961251 Delta-E= -0.000000000264 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330160961251 IErMin= 9 ErrMin= 1.34D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 5.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-04 0.684D-03-0.108D-02-0.943D-03-0.150D-02 0.149D-01 + Coeff-Com: 0.176D-01-0.110D+00-0.210D+00-0.527D-01 0.134D+01 + Coeff: -0.263D-04 0.684D-03-0.108D-02-0.943D-03-0.150D-02 0.149D-01 + Coeff: 0.176D-01-0.110D+00-0.210D+00-0.527D-01 0.134D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=4.86D-06 DE=-2.64D-10 OVMax= 2.65D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330160961567 Delta-E= -0.000000000316 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330160961567 IErMin= 9 ErrMin= 1.34D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 5.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-04-0.985D-03 0.191D-02 0.103D-02-0.226D-02-0.318D-01 + Coeff-Com: -0.234D-01 0.409D+00 0.534D+00-0.122D+01-0.214D+01 0.346D+01 + Coeff: 0.208D-04-0.985D-03 0.191D-02 0.103D-02-0.226D-02-0.318D-01 + Coeff: -0.234D-01 0.409D+00 0.534D+00-0.122D+01-0.214D+01 0.346D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.08D-07 MaxDP=1.32D-05 DE=-3.16D-10 OVMax= 7.19D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330160962418 Delta-E= -0.000000000851 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330160962418 IErMin=13 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 20.94 CofMax= 10.00 Det=-1.11D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 19.55 CofMax= 10.00 Det=-1.11D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 18.78 CofMax= 10.00 Det=-1.15D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 18.20 CofMax= 10.00 Det=-1.16D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.65 CofMax= 10.00 Det=-1.77D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.67 CofMax= 10.00 Det=-1.78D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.69 CofMax= 10.00 Det=-2.14D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.52 CofMax= 10.00 Det=-2.17D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.25 CofMax= 10.00 Det=-2.56D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.08 CofMax= 10.00 Det=-2.58D-14 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: -0.752D+00-0.602D+01 0.777D+01 + Coeff: -0.752D+00-0.602D+01 0.777D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=9.56D-05 DE=-8.51D-10 OVMax= 5.20D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330160968453 Delta-E= -0.000000006034 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 14 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330160968453 IErMin= 4 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 5.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 4 BigCof= 16.13 CofMax= 10.00 Det=-2.10D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.15 CofMax= 10.00 Det=-2.24D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.360D+00 0.640D+00 + Coeff: 0.360D+00 0.640D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=3.18D-05 DE=-6.03D-09 OVMax= 1.73D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330160966468 Delta-E= 0.000000001984 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.330160968453 IErMin= 2 ErrMin= 1.29D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 4.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.781D+01 0.457D+01 0.424D+01 + Coeff: -0.781D+01 0.457D+01 0.424D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=6.46D-04 DE= 1.98D-09 OVMax= 3.51D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330161001703 Delta-E= -0.000000035235 Rises=F Damp=F + DIIS: error= 9.62D-07 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330161001703 IErMin= 4 ErrMin= 9.62D-07 + ErrMax= 9.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 4.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D+01 0.406D+01 0.390D+01 0.576D+00 + Coeff: -0.753D+01 0.406D+01 0.390D+01 0.576D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=3.39D-04 DE=-3.52D-08 OVMax= 1.84D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330161015977 Delta-E= -0.000000014274 Rises=F Damp=F + DIIS: error= 7.90D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161015977 IErMin= 5 ErrMin= 7.90D-07 + ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 4.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.65 CofMax= 10.00 Det=-1.15D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.284D+00 0.218D+00 0.253D+00 0.245D+00 + Coeff: 0.284D+00 0.218D+00 0.253D+00 0.245D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.04D-05 MaxDP=5.70D-04 DE=-1.43D-08 OVMax= 3.09D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330160990357 Delta-E= 0.000000025620 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.330161015977 IErMin= 4 ErrMin= 7.90D-07 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 4.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D+01-0.154D+01 0.195D+01-0.453D+00 0.271D+01 + Coeff: -0.166D+01-0.154D+01 0.195D+01-0.453D+00 0.271D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.87D-05 MaxDP=1.48D-03 DE= 2.56D-08 OVMax= 7.98D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330161039899 Delta-E= -0.000000049542 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161039899 IErMin= 4 ErrMin= 7.90D-07 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-10 BMatP= 3.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D+01-0.309D+01 0.381D+01-0.439D+01 0.623D+01 0.952D+00 + Coeff: -0.252D+01-0.309D+01 0.381D+01-0.439D+01 0.623D+01 0.952D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.00D-05 MaxDP=5.67D-04 DE=-4.95D-08 OVMax= 3.05D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330161044404 Delta-E= -0.000000004504 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161044404 IErMin= 4 ErrMin= 7.90D-07 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 3.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D+01-0.308D+01 0.379D+01-0.434D+01 0.619D+01 0.967D+00 + Coeff-Com: -0.187D-01 + Coeff: -0.251D+01-0.308D+01 0.379D+01-0.434D+01 0.619D+01 0.967D+00 + Coeff: -0.187D-01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=2.00D-06 DE=-4.50D-09 OVMax= 1.05D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330161044400 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 3.53D-06 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -186.330161044404 IErMin= 4 ErrMin= 7.90D-07 + ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 36.36 CofMax= 10.00 Det=-9.12D-17 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 105.90 CofMax= 10.00 Det=-1.60D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 108.94 CofMax= 10.00 Det=-1.81D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 108.50 CofMax= 10.00 Det=-1.81D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 110.31 CofMax= 10.00 Det=-1.82D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 117.09 CofMax= 10.00 Det=-4.04D-15 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 125.34 CofMax= 10.00 Det=-8.00D-14 + Coeff-Com: 0.125D+03-0.124D+03 + Coeff: 0.125D+03-0.124D+03 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=2.50D-04 DE= 3.27D-12 OVMax= 1.31D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330161043714 Delta-E= 0.000000000686 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 22 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.330161044404 IErMin= 3 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 14.35 CofMax= 10.00 Det=-2.24D-16 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.609D-02 0.101D+01 + Coeff: -0.609D-02 0.101D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=6.68D-08 MaxDP=1.22D-06 DE= 6.86D-10 OVMax= 6.35D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330161043708 Delta-E= 0.000000000006 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 23 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.330161044400 IErMin= 3 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-02 0.465D+00 0.540D+00 + Coeff: -0.508D-02 0.465D+00 0.540D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.23D-08 MaxDP=4.05D-07 DE= 6.48D-12 OVMax= 2.08D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330161043706 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 24 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.330161044400 IErMin= 3 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.571D-03-0.216D+00 0.193D+00 0.102D+01 + Coeff: 0.571D-03-0.216D+00 0.193D+00 0.102D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.60D-08 MaxDP=2.01D-07 DE= 2.33D-12 OVMax= 1.31D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330161043707 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 25 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.330161044400 IErMin= 5 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D-02-0.418D+00-0.110D+00 0.871D+00 0.653D+00 + Coeff: 0.497D-02-0.418D+00-0.110D+00 0.871D+00 0.653D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.16D-08 MaxDP=7.63D-07 DE=-1.93D-12 OVMax= 4.14D-06 + + Cycle 26 Pass 1 IDiag 1: + E= -186.330161043713 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 26 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.330161044400 IErMin= 6 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-13 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-02-0.177D+00-0.608D-01 0.350D+00 0.298D+00 0.586D+00 + Coeff: 0.324D-02-0.177D+00-0.608D-01 0.350D+00 0.298D+00 0.586D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.47D-08 MaxDP=4.73D-07 DE=-5.68D-12 OVMax= 2.51D-06 + + Cycle 27 Pass 1 IDiag 1: + E= -186.330161043716 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.53D-07 at cycle 27 NSaved= 7. + NSaved= 7 IEnMin= 1 EnMin= -186.330161044400 IErMin= 7 ErrMin= 1.53D-07 + ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-13 BMatP= 6.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.816D-02 0.613D+00 0.190D+00-0.125D+01-0.989D+00-0.140D+01 + Coeff-Com: 0.384D+01 + Coeff: -0.816D-02 0.613D+00 0.190D+00-0.125D+01-0.989D+00-0.140D+01 + Coeff: 0.384D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=9.81D-08 MaxDP=1.85D-06 DE=-3.24D-12 OVMax= 9.97D-06 + + Cycle 28 Pass 1 IDiag 1: + E= -186.330161043730 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 1.53D-07 at cycle 28 NSaved= 8. + NSaved= 8 IEnMin= 1 EnMin= -186.330161044400 IErMin= 8 ErrMin= 1.53D-07 + ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 6.68D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-02-0.565D+00-0.135D+00 0.114D+01 0.874D+00 0.101D+01 + Coeff-Com: -0.687D+01 0.553D+01 + Coeff: 0.703D-02-0.565D+00-0.135D+00 0.114D+01 0.874D+00 0.101D+01 + Coeff: -0.687D+01 0.553D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.87D-07 MaxDP=7.28D-06 DE=-1.39D-11 OVMax= 3.92D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.330161043782 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 29 NSaved= 9. + NSaved= 9 IEnMin= 1 EnMin= -186.330161044400 IErMin= 9 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-13 BMatP= 6.60D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 103.65 CofMax= 10.00 Det=-2.63D-17 + Inversion failed. Reducing to 8 matrices. + Coeff-Com: 0.129D-02-0.438D-01 0.283D-01 0.862D-01 0.631D+00-0.431D+01 + Coeff-Com: 0.118D+01 0.342D+01 + Coeff: 0.129D-02-0.438D-01 0.283D-01 0.862D-01 0.631D+00-0.431D+01 + Coeff: 0.118D+01 0.342D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=2.44D-05 DE=-5.21D-11 OVMax= 1.32D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.330161043948 Delta-E= -0.000000000166 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 30 NSaved= 9. + NSaved= 9 IEnMin= 1 EnMin= -186.330161044400 IErMin= 9 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 6.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 32.68 CofMax= 10.00 Det=-2.84D-16 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 31.51 CofMax= 10.00 Det=-2.93D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 31.83 CofMax= 10.00 Det=-2.94D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 23.20 CofMax= 10.00 Det=-3.60D-16 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 23.22 CofMax= 10.00 Det=-3.60D-16 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.210D-02-0.523D+01 0.262D+01 0.362D+01 + Coeff: -0.210D-02-0.523D+01 0.262D+01 0.362D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.40D-06 MaxDP=1.02D-04 DE=-1.66D-10 OVMax= 5.48D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.330161044479 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 8.54D-08 at cycle 31 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161044479 IErMin= 5 ErrMin= 8.54D-08 + ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 5.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.415D-02-0.210D+01 0.267D+00 0.155D+01 0.129D+01 + Coeff: -0.415D-02-0.210D+01 0.267D+00 0.155D+01 0.129D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=8.89D-05 DE=-5.31D-10 OVMax= 4.79D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.330161044735 Delta-E= -0.000000000255 Rises=F Damp=F + DIIS: error= 3.90D-08 at cycle 32 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161044735 IErMin= 6 ErrMin= 3.90D-08 + ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 2.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.888D-02 0.422D+01-0.337D+01-0.191D+01 0.984D+00 0.107D+01 + Coeff: -0.888D-02 0.422D+01-0.337D+01-0.191D+01 0.984D+00 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.22D-06 MaxDP=6.05D-05 DE=-2.55D-10 OVMax= 3.26D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.330161045 A.U. after 33 cycles + NFock= 32 Conv=0.32D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7457 S= 0.9127 + = 0.00000000000 + KE= 1.859164329618D+02 PE=-5.590623070709D+02 EE= 1.267569489533D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7457, after 0.7679 + Leave Link 502 at Thu Jul 27 13:04:06 2023, MaxMem= 1879048192 cpu: 25.9 elap: 3.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.330161044797 Grad=1.833D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.330161045 a.u. after 1 cycles + Convg = 0.1833D-06 1 Fock formations. + S**2 = 1.7457 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7457 S= 0.9127 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7457, after 0.7679 + Leave Link 508 at Thu Jul 27 13:04:06 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:06 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:06 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14866511D+00-1.45167810D-01 4.86165544D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005553850 0.005009374 0.009669280 + 2 8 0.000288402 -0.005962046 0.012468745 + 3 1 -0.004966478 -0.003617354 -0.010228728 + 4 1 -0.000890048 0.004560339 -0.011909886 + 5 7 0.000010685 0.000013064 -0.000001602 + 6 1 0.000003590 -0.000003377 0.000002190 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012468745 RMS 0.005992335 + Leave Link 716 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022764837 RMS 0.006571694 + Search for a saddle point. + Step number 9 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38897 + R2 0.00830 0.39468 + R3 0.03700 -0.00377 0.36063 + R4 -0.01624 0.00014 0.01637 0.01902 + R5 -0.00463 0.00020 0.00282 -0.00460 0.39485 + A1 0.09049 0.00785 0.00445 0.00163 0.00050 + A2 0.06885 0.00339 0.00538 0.00579 0.00105 + A3 0.00102 -0.00003 0.00819 0.00713 -0.00327 + A4 -0.00129 -0.00004 -0.00044 -0.00507 0.00169 + D1 0.01128 -0.00172 -0.00948 -0.00018 -0.00009 + D2 -0.00001 -0.00021 -0.00051 0.00158 -0.00032 + D3 -0.00009 -0.00002 0.00077 0.00061 -0.00020 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19323 + A3 0.00021 0.00344 0.02117 + A4 -0.00051 0.00001 -0.00658 0.00289 + D1 -0.00545 -0.00967 0.00048 -0.00068 0.03644 + D2 -0.00004 0.00087 0.00143 -0.00028 -0.00080 + D3 0.00011 0.00028 0.00034 -0.00017 -0.00007 + D2 D3 + D2 0.00033 + D3 0.00005 0.00004 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00021 0.00002 0.00055 0.01198 0.02843 + Eigenvalues --- 0.17207 0.22939 0.35081 0.39471 0.39515 + Eigenvalues --- 0.472591000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 A3 R4 D3 + 1 0.71177 -0.64615 -0.19156 -0.18627 0.06326 + R3 R1 A2 A1 R5 + 1 0.01406 -0.01318 0.00955 0.00325 -0.00067 + RFO step: Lambda0=1.746703923D-08 Lambda=-8.30752518D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00217197 RMS(Int)= 0.00020383 + Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.78D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59608 0.00003 0.00000 0.00007 0.00007 2.59615 + R2 1.94866 -0.00000 0.00000 -0.00001 -0.00001 1.94865 + R3 1.83956 -0.00008 0.00000 -0.00024 -0.00024 1.83932 + R4 3.68545 0.00002 0.00000 -0.00097 -0.00097 3.68449 + R5 1.96262 0.00000 0.00000 0.00002 0.00002 1.96264 + A1 1.77582 -0.00000 0.00000 -0.00003 -0.00003 1.77579 + A2 1.82587 0.00001 0.00000 -0.00001 -0.00001 1.82586 + A3 3.04192 0.00002 0.00000 -0.00056 -0.00056 3.04136 + A4 3.00813 -0.00001 0.00000 -0.00254 -0.00254 3.00559 + D1 -2.36621 -0.02276 0.00000 0.00000 0.00000 -2.36621 + D2 0.99610 0.00000 0.00000 0.00717 0.00717 1.00327 + D3 0.53791 0.00000 0.00000 0.03269 0.03269 0.57060 + Item Value Threshold Converged? + Maximum Force 0.000081 0.000450 YES + RMS Force 0.000027 0.000300 YES + Maximum Displacement 0.003782 0.001800 NO + RMS Displacement 0.002190 0.001200 NO + Predicted change in Energy=-3.280319D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.865224 -1.565251 -0.073927 + 2 8 0 -0.702841 -2.218400 -0.405066 + 3 1 0 -2.379678 -2.298387 0.437136 + 4 1 0 0.003416 -1.578839 -0.206248 + 5 7 0 1.349633 -0.293740 0.374897 + 6 1 0 2.060906 0.325771 0.809586 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373823 0.000000 + 3 H 1.031183 1.878160 0.000000 + 4 H 1.873368 0.973328 2.571154 0.000000 + 5 N 3.486185 2.919813 4.234412 1.949746 0.000000 + 6 H 4.446465 3.947972 5.171433 2.982067 1.038585 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.02D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.381756 -0.568387 -0.100313 + 2 8 0 0.749104 0.646941 0.000279 + 3 1 0 2.093852 -0.496425 0.642034 + 4 1 0 -0.199397 0.435244 -0.053547 + 5 7 0 -2.072223 -0.104976 -0.006688 + 6 1 0 -3.054018 -0.400810 0.158290 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3137710 4.5847110 4.1539225 + Leave Link 202 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0627379199 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000103 0.000007 -0.000048 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7457 S= 0.9127 + Leave Link 401 at Thu Jul 27 13:04:07 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330155885198 + DIIS: error= 3.30D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330155885198 IErMin= 1 ErrMin= 3.30D-04 + ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-06 BMatP= 9.10D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=4.46D-04 OVMax= 1.69D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330160489982 Delta-E= -0.000004604784 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330160489982 IErMin= 2 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 9.10D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.80D-06 MaxDP=1.27D-04 DE=-4.60D-06 OVMax= 8.11D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330160983470 Delta-E= -0.000000493489 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160983470 IErMin= 3 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-01-0.399D-01 0.106D+01 + Coeff: -0.192D-01-0.399D-01 0.106D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=5.27D-05 DE=-4.93D-07 OVMax= 3.55D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330161043124 Delta-E= -0.000000059654 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330161043124 IErMin= 4 ErrMin= 2.15D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-02-0.262D+00 0.761D+00 0.491D+00 + Coeff: 0.905D-02-0.262D+00 0.761D+00 0.491D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=2.62D-05 DE=-5.97D-08 OVMax= 1.42D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330161075850 Delta-E= -0.000000032726 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161075850 IErMin= 5 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-09 BMatP= 7.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.989D-02-0.148D+00 0.149D+00 0.231D+00 0.758D+00 + Coeff: 0.989D-02-0.148D+00 0.149D+00 0.231D+00 0.758D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.18D-07 MaxDP=1.19D-05 DE=-3.27D-08 OVMax= 8.23D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330161079814 Delta-E= -0.000000003964 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161079814 IErMin= 6 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 9.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.295D-02-0.300D-01-0.950D-02 0.274D-01 0.253D+00 0.757D+00 + Coeff: 0.295D-02-0.300D-01-0.950D-02 0.274D-01 0.253D+00 0.757D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=3.37D-06 DE=-3.96D-09 OVMax= 2.00D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330161080142 Delta-E= -0.000000000327 Rises=F Damp=F + DIIS: error= 6.03D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161080142 IErMin= 7 ErrMin= 6.03D-07 + ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 9.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-02 0.264D-01-0.254D-01-0.558D-01-0.132D+00 0.292D+00 + Coeff-Com: 0.897D+00 + Coeff: -0.139D-02 0.264D-01-0.254D-01-0.558D-01-0.132D+00 0.292D+00 + Coeff: 0.897D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=1.80D-06 DE=-3.27D-10 OVMax= 7.92D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330161080231 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330161080231 IErMin= 8 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 2.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.844D-04-0.274D-02 0.478D-02 0.300D-02-0.200D-03-0.655D-01 + Coeff-Com: -0.105D+00 0.117D+01 + Coeff: 0.844D-04-0.274D-02 0.478D-02 0.300D-02-0.200D-03-0.655D-01 + Coeff: -0.105D+00 0.117D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.40D-08 MaxDP=7.06D-07 DE=-8.96D-11 OVMax= 3.89D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330161080243 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330161080243 IErMin= 9 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 5.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-03-0.251D-02 0.288D-02 0.420D-02 0.135D-01-0.255D-01 + Coeff-Com: -0.785D-01 0.112D-01 0.107D+01 + Coeff: 0.129D-03-0.251D-02 0.288D-02 0.420D-02 0.135D-01-0.255D-01 + Coeff: -0.785D-01 0.112D-01 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.32D-08 MaxDP=5.98D-07 DE=-1.14D-11 OVMax= 3.02D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330161080249 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.39D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330161080249 IErMin=10 ErrMin= 2.39D-07 + ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-04-0.914D-04-0.326D-03 0.397D-03 0.482D-02 0.735D-02 + Coeff-Com: -0.316D-03-0.262D+00 0.230D+00 0.102D+01 + Coeff: 0.205D-04-0.914D-04-0.326D-03 0.397D-03 0.482D-02 0.735D-02 + Coeff: -0.316D-03-0.262D+00 0.230D+00 0.102D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.41D-08 MaxDP=6.37D-07 DE=-6.93D-12 OVMax= 3.35D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330161080257 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330161080257 IErMin=11 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-04 0.398D-03-0.660D-03-0.579D-03-0.299D-03 0.657D-02 + Coeff-Com: 0.127D-01-0.902D-01-0.118D+00 0.405D+00 0.785D+00 + Coeff: -0.141D-04 0.398D-03-0.660D-03-0.579D-03-0.299D-03 0.657D-02 + Coeff: 0.127D-01-0.902D-01-0.118D+00 0.405D+00 0.785D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=4.93D-07 DE=-7.42D-12 OVMax= 2.59D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330161080262 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330161080262 IErMin=12 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.628D-05-0.231D-03 0.386D-03 0.338D-03-0.710D-04-0.477D-02 + Coeff-Com: -0.719D-02 0.762D-01 0.311D-01-0.322D+00-0.421D+00 0.165D+01 + Coeff: 0.628D-05-0.231D-03 0.386D-03 0.338D-03-0.710D-04-0.477D-02 + Coeff: -0.719D-02 0.762D-01 0.311D-01-0.322D+00-0.421D+00 0.165D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.49D-08 MaxDP=8.45D-07 DE=-5.49D-12 OVMax= 4.55D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330161080272 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330161080272 IErMin=13 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 17.34 CofMax= 10.00 Det=-1.59D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 16.80 CofMax= 10.00 Det=-1.60D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 16.80 CofMax= 10.00 Det=-1.68D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.04 CofMax= 10.00 Det=-1.70D-16 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.05 CofMax= 10.00 Det=-1.72D-16 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.13 CofMax= 10.00 Det=-2.88D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.57 CofMax= 10.00 Det=-3.12D-16 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.553D-01 0.164D+00 0.112D+00-0.740D+00-0.765D+01 0.917D+01 + Coeff: -0.553D-01 0.164D+00 0.112D+00-0.740D+00-0.765D+01 0.917D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.96D-07 MaxDP=7.46D-06 DE=-9.46D-12 OVMax= 4.02D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330161080355 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 2.33D-07 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161080355 IErMin= 7 ErrMin= 2.33D-07 + ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 14.69 CofMax= 10.00 Det=-3.10D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 13.86 CofMax= 10.00 Det=-3.74D-16 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 10.83 CofMax= 10.00 Det=-4.10D-16 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.454D-01-0.555D+01 0.492D+01 0.167D+01 + Coeff: -0.454D-01-0.555D+01 0.492D+01 0.167D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=1.02D-05 DE=-8.35D-11 OVMax= 5.49D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330161080467 Delta-E= -0.000000000111 Rises=F Damp=F + DIIS: error= 2.28D-07 at cycle 15 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161080467 IErMin= 5 ErrMin= 2.28D-07 + ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+01-0.444D+01-0.200D+01 0.465D+01 0.177D+01 + Coeff: 0.102D+01-0.444D+01-0.200D+01 0.465D+01 0.177D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.71D-06 MaxDP=5.10D-05 DE=-1.11D-10 OVMax= 2.75D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330161080987 Delta-E= -0.000000000520 Rises=F Damp=F + DIIS: error= 2.01D-07 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161080987 IErMin= 6 ErrMin= 2.01D-07 + ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 23.60 CofMax= 10.00 Det=-3.25D-16 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.484D+01-0.853D+01 0.159D+01 0.160D+01 0.151D+01 + Coeff: 0.484D+01-0.853D+01 0.159D+01 0.160D+01 0.151D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=7.11D-05 DE=-5.20D-10 OVMax= 3.83D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330161081602 Delta-E= -0.000000000616 Rises=F Damp=F + DIIS: error= 1.64D-07 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161081602 IErMin= 6 ErrMin= 1.64D-07 + ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-13 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 24.12 CofMax= 10.00 Det=-4.09D-16 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.106D+01-0.324D+01-0.747D-01 0.164D+01 0.161D+01 + Coeff: 0.106D+01-0.324D+01-0.747D-01 0.164D+01 0.161D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.17D-06 MaxDP=1.73D-04 DE=-6.16D-10 OVMax= 9.30D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330161082568 Delta-E= -0.000000000966 Rises=F Damp=F + DIIS: error= 7.18D-08 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161082568 IErMin= 6 ErrMin= 7.18D-08 + ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 9.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+01-0.459D+01-0.116D+01 0.497D+00 0.125D+01 0.663D+00 + Coeff: 0.434D+01-0.459D+01-0.116D+01 0.497D+00 0.125D+01 0.663D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.59D-06 MaxDP=4.88D-05 DE=-9.66D-10 OVMax= 2.63D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330161082705 Delta-E= -0.000000000137 Rises=F Damp=F + DIIS: error= 4.69D-08 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161082705 IErMin= 7 ErrMin= 4.69D-08 + ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 6.93D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D+01 0.114D+01 0.343D+00-0.184D+00-0.591D-01-0.103D+01 + Coeff-Com: 0.207D+01 + Coeff: -0.128D+01 0.114D+01 0.343D+00-0.184D+00-0.591D-01-0.103D+01 + Coeff: 0.207D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.09D-06 MaxDP=5.82D-05 DE=-1.37D-10 OVMax= 3.14D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330161082791 Delta-E= -0.000000000085 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330161082791 IErMin= 8 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 2.47D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D+01 0.153D+01 0.622D+00 0.119D+00-0.220D+00-0.841D+00 + Coeff-Com: 0.925D+00 0.899D+00 + Coeff: -0.203D+01 0.153D+01 0.622D+00 0.119D+00-0.220D+00-0.841D+00 + Coeff: 0.925D+00 0.899D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=2.86D-05 DE=-8.52D-11 OVMax= 1.54D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330161082801 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.05D-09 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330161082801 IErMin= 9 ErrMin= 6.05D-09 + ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-15 BMatP= 5.46D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.786D+00 0.632D+00 0.219D+00 0.440D-01-0.706D-01-0.255D+00 + Coeff-Com: 0.153D+00 0.210D+00 0.855D+00 + Coeff: -0.786D+00 0.632D+00 0.219D+00 0.440D-01-0.706D-01-0.255D+00 + Coeff: 0.153D+00 0.210D+00 0.855D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=3.41D-07 DE=-1.05D-11 OVMax= 1.80D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330161082801 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.07D-09 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330161082801 IErMin=10 ErrMin= 1.07D-09 + ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-16 BMatP= 4.67D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+00-0.137D+00-0.653D-01-0.196D-01 0.259D-01 0.635D-01 + Coeff-Com: -0.432D-01-0.426D-01-0.198D-01 0.105D+01 + Coeff: 0.188D+00-0.137D+00-0.653D-01-0.196D-01 0.259D-01 0.635D-01 + Coeff: -0.432D-01-0.426D-01-0.198D-01 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=3.68D-09 MaxDP=7.13D-08 DE=-1.14D-13 OVMax= 3.73D-07 + + SCF Done: E(UB3LYP) = -186.330161083 A.U. after 22 cycles + NFock= 22 Conv=0.37D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7455 S= 0.9126 + = 0.00000000000 + KE= 1.859165487759D+02 PE=-5.590700666530D+02 EE= 1.267606188744D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7455, after 0.7678 + Leave Link 502 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 17.9 elap: 2.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.14855815D+00-1.42677712D-01 4.87946028D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005584857 0.005006774 0.009644483 + 2 8 0.000146757 -0.006005174 0.012464003 + 3 1 -0.004959534 -0.003642877 -0.010218565 + 4 1 -0.000790525 0.004634497 -0.011891009 + 5 7 0.000023012 0.000014162 0.000001960 + 6 1 -0.000004567 -0.000007381 -0.000000871 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012464003 RMS 0.005993035 + Leave Link 716 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022757580 RMS 0.006569580 + Search for a saddle point. + Step number 10 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38897 + R2 0.00830 0.39468 + R3 0.03699 -0.00377 0.36064 + R4 -0.01624 0.00017 0.01632 0.01875 + R5 -0.00463 0.00019 0.00282 -0.00456 0.39484 + A1 0.09049 0.00785 0.00445 0.00163 0.00050 + A2 0.06884 0.00339 0.00538 0.00566 0.00106 + A3 0.00102 0.00000 0.00809 0.00680 -0.00323 + A4 -0.00126 0.00002 -0.00078 -0.00554 0.00182 + D1 0.01128 -0.00172 -0.00947 -0.00010 -0.00010 + D2 -0.00002 -0.00021 -0.00062 0.00155 -0.00031 + D3 0.00050 -0.00002 -0.00110 0.00003 0.00005 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19321 + A3 0.00021 0.00327 0.02078 + A4 -0.00053 -0.00046 -0.00705 0.00332 + D1 -0.00545 -0.00966 0.00058 -0.00046 0.03643 + D2 -0.00005 0.00085 0.00139 -0.00039 -0.00082 + D3 0.00004 -0.00026 -0.00027 0.00007 -0.00017 + D2 D3 + D2 0.00032 + D3 -0.00006 0.00003 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00021 0.00003 0.00046 0.01198 0.02827 + Eigenvalues --- 0.17202 0.22939 0.35082 0.39471 0.39515 + Eigenvalues --- 0.472581000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.66793 -0.64170 0.24948 -0.19970 -0.19858 + R3 R1 A2 A1 R5 + 1 0.01529 -0.01413 0.00919 0.00361 -0.00078 + RFO step: Lambda0=2.877226256D-09 Lambda=-5.56353625D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00537080 RMS(Int)= 0.00019377 + Iteration 2 RMS(Cart)= 0.00029615 RMS(Int)= 0.00000024 + Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 8.63D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59615 -0.00002 0.00000 0.00005 0.00005 2.59620 + R2 1.94865 -0.00000 0.00000 -0.00000 -0.00000 1.94865 + R3 1.83932 0.00006 0.00000 0.00005 0.00005 1.83937 + R4 3.68449 0.00002 0.00000 0.00261 0.00261 3.68709 + R5 1.96264 -0.00001 0.00000 -0.00001 -0.00001 1.96263 + A1 1.77579 0.00000 0.00000 -0.00001 -0.00001 1.77578 + A2 1.82586 0.00002 0.00000 -0.00001 -0.00001 1.82585 + A3 3.04136 0.00002 0.00000 0.00374 0.00374 3.04510 + A4 3.00559 -0.00001 0.00000 0.00953 0.00953 3.01513 + D1 -2.36621 -0.02276 0.00000 0.00000 0.00000 -2.36621 + D2 1.00327 0.00000 0.00000 -0.00285 -0.00285 1.00043 + D3 0.57060 0.00000 0.00000 0.02234 0.02234 0.59295 + Item Value Threshold Converged? + Maximum Force 0.000061 0.000450 YES + RMS Force 0.000022 0.000300 YES + Maximum Displacement 0.008632 0.001800 NO + RMS Displacement 0.005658 0.001200 NO + Predicted change in Energy=-2.637902D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.866677 -1.565867 -0.073298 + 2 8 0 -0.703585 -2.217228 -0.405580 + 3 1 0 -2.381646 -2.301388 0.433802 + 4 1 0 0.002196 -1.578307 -0.202927 + 5 7 0 1.350590 -0.293917 0.379362 + 6 1 0 2.065333 0.327861 0.805018 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373850 0.000000 + 3 H 1.031181 1.878173 0.000000 + 4 H 1.873404 0.973352 2.571181 0.000000 + 5 N 3.489063 2.921454 4.238218 1.951124 0.000000 + 6 H 4.451780 3.950941 5.179419 2.984287 1.038580 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.62D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.383222 -0.568156 -0.099839 + 2 8 0 0.749248 0.646618 -0.000511 + 3 1 0 2.096973 -0.493591 0.640657 + 4 1 0 -0.199129 0.433584 -0.051612 + 5 7 0 -2.073732 -0.105481 -0.005161 + 6 1 0 -3.058261 -0.397478 0.150045 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3845943 4.5771688 4.1480882 + Leave Link 202 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0461164664 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:10 2023, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:11 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000336 -0.000006 -0.000054 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7455 S= 0.9126 + Leave Link 401 at Thu Jul 27 13:04:11 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.330141391153 + DIIS: error= 5.72D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.330141391153 IErMin= 1 ErrMin= 5.72D-04 + ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 3.54D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.739 Goal= None Shift= 0.000 + RMSDP=5.50D-05 MaxDP=8.09D-04 OVMax= 2.97D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.330158923381 Delta-E= -0.000017532228 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.330158923381 IErMin= 2 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.54D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: -0.105D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.104D+00 0.110D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=2.34D-04 DE=-1.75D-05 OVMax= 1.39D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -186.330160731436 Delta-E= -0.000001808056 Rises=F Damp=F + DIIS: error= 4.95D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330160731436 IErMin= 3 ErrMin= 4.95D-05 + ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.612D-02-0.177D+00 0.118D+01 + Coeff: -0.612D-02-0.177D+00 0.118D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=7.98D-06 MaxDP=1.01D-04 DE=-1.81D-06 OVMax= 7.00D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.330161019791 Delta-E= -0.000000288355 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330161019791 IErMin= 4 ErrMin= 2.41D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-08 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-01-0.238D+00 0.429D+00 0.797D+00 + Coeff: 0.126D-01-0.238D+00 0.429D+00 0.797D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=3.93D-05 DE=-2.88D-07 OVMax= 2.52D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.330161062497 Delta-E= -0.000000042706 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161062497 IErMin= 5 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 8.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.780D-02-0.115D+00 0.966D-01 0.414D+00 0.597D+00 + Coeff: 0.780D-02-0.115D+00 0.966D-01 0.414D+00 0.597D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.32D-05 DE=-4.27D-08 OVMax= 6.60D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -186.330161067823 Delta-E= -0.000000005326 Rises=F Damp=F + DIIS: error= 4.44D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161067823 IErMin= 6 ErrMin= 4.44D-06 + ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 2.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.211D-02-0.180D-01-0.228D-01 0.524D-01 0.353D+00 0.633D+00 + Coeff: 0.211D-02-0.180D-01-0.228D-01 0.524D-01 0.353D+00 0.633D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=5.72D-06 DE=-5.33D-09 OVMax= 2.31D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.330161069189 Delta-E= -0.000000001366 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161069189 IErMin= 7 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 5.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-02 0.251D-01-0.261D-01-0.107D+00-0.264D-01 0.310D+00 + Coeff-Com: 0.825D+00 + Coeff: -0.131D-02 0.251D-01-0.261D-01-0.107D+00-0.264D-01 0.310D+00 + Coeff: 0.825D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=3.56D-06 DE=-1.37D-09 OVMax= 1.77D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.330161069562 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 9.40D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330161069562 IErMin= 8 ErrMin= 9.40D-07 + ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 8.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.912D-04 0.607D-03 0.124D-02-0.713D-02-0.160D-01-0.407D-01 + Coeff-Com: 0.237D-01 0.104D+01 + Coeff: -0.912D-04 0.607D-03 0.124D-02-0.713D-02-0.160D-01-0.407D-01 + Coeff: 0.237D-01 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.18D-06 DE=-3.72D-10 OVMax= 1.14D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.330161069671 Delta-E= -0.000000000110 Rises=F Damp=F + DIIS: error= 9.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330161069671 IErMin= 9 ErrMin= 9.31D-07 + ErrMax= 9.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 4.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.251D-02 0.326D-02 0.894D-02-0.134D-03-0.459D-01 + Coeff-Com: -0.756D-01 0.266D+00 0.846D+00 + Coeff: 0.109D-03-0.251D-02 0.326D-02 0.894D-02-0.134D-03-0.459D-01 + Coeff: -0.756D-01 0.266D+00 0.846D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.00D-07 MaxDP=1.83D-06 DE=-1.10D-10 OVMax= 9.79D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.330161069754 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 9.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330161069754 IErMin= 9 ErrMin= 9.31D-07 + ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 2.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-04-0.850D-03 0.573D-03 0.447D-02 0.539D-02-0.491D-02 + Coeff-Com: -0.266D-01-0.197D+00 0.318D+00 0.901D+00 + Coeff: 0.538D-04-0.850D-03 0.573D-03 0.447D-02 0.539D-02-0.491D-02 + Coeff: -0.266D-01-0.197D+00 0.318D+00 0.901D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=2.21D-06 DE=-8.32D-11 OVMax= 1.17D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.330161069852 Delta-E= -0.000000000098 Rises=F Damp=F + DIIS: error= 9.35D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330161069852 IErMin= 9 ErrMin= 9.31D-07 + ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 2.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-04 0.544D-03-0.900D-03-0.131D-02 0.220D-02 0.122D-01 + Coeff-Com: 0.148D-01-0.147D+00-0.151D+00 0.227D+00 0.104D+01 + Coeff: -0.180D-04 0.544D-03-0.900D-03-0.131D-02 0.220D-02 0.122D-01 + Coeff: 0.148D-01-0.147D+00-0.151D+00 0.227D+00 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.40D-07 MaxDP=2.64D-06 DE=-9.79D-11 OVMax= 1.42D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.330161069970 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 9.35D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330161069970 IErMin= 9 ErrMin= 9.31D-07 + ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.505D-06-0.166D-03 0.443D-03-0.217D-03-0.272D-02-0.733D-02 + Coeff-Com: -0.401D-02 0.150D+00 0.465D-01-0.352D+00-0.721D+00 0.189D+01 + Coeff: -0.505D-06-0.166D-03 0.443D-03-0.217D-03-0.272D-02-0.733D-02 + Coeff: -0.401D-02 0.150D+00 0.465D-01-0.352D+00-0.721D+00 0.189D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=4.05D-06 DE=-1.17D-10 OVMax= 2.17D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.330161070148 Delta-E= -0.000000000179 Rises=F Damp=F + DIIS: error= 9.32D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330161070148 IErMin= 9 ErrMin= 9.31D-07 + ErrMax= 9.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 2.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 11.03 CofMax= 10.00 Det=-6.11D-15 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 10.08 CofMax= 10.00 Det=-6.34D-15 + Inversion failed. Reducing to 11 matrices. + Coeff-Com: 0.679D-03-0.991D-03-0.499D-02-0.814D-03-0.108D-02 0.926D-01 + Coeff-Com: 0.182D+00-0.204D-01-0.156D+01-0.642D+01 0.874D+01 + Coeff: 0.679D-03-0.991D-03-0.499D-02-0.814D-03-0.108D-02 0.926D-01 + Coeff: 0.182D+00-0.204D-01-0.156D+01-0.642D+01 0.874D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=3.55D-05 DE=-1.79D-10 OVMax= 1.90D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.330161071696 Delta-E= -0.000000001548 Rises=F Damp=F + DIIS: error= 9.12D-07 at cycle 14 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330161071696 IErMin=12 ErrMin= 9.12D-07 + ErrMax= 9.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 2.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 44.62 CofMax= 10.00 Det=-2.85D-15 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 43.70 CofMax= 10.00 Det=-2.90D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 36.32 CofMax= 10.00 Det=-3.58D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 32.01 CofMax= 10.00 Det=-3.98D-15 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 26.67 CofMax= 10.00 Det=-5.08D-15 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 24.85 CofMax= 10.00 Det=-5.63D-15 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 20.83 CofMax= 10.00 Det=-6.43D-15 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 19.99 CofMax= 10.00 Det=-6.75D-15 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 12.76 CofMax= 10.00 Det=-9.95D-15 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.52 CofMax= 10.00 Det=-1.11D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=5.74D-06 MaxDP=1.09D-04 DE=-1.55D-09 OVMax= 5.82D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.330161076247 Delta-E= -0.000000004552 Rises=F Damp=F + DIIS: error= 8.56D-07 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.330161076247 IErMin= 3 ErrMin= 8.56D-07 + ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D+01 0.565D+01 0.331D+01 + Coeff: -0.796D+01 0.565D+01 0.331D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.82D-05 MaxDP=5.35D-04 DE=-4.55D-09 OVMax= 2.86D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.330161094454 Delta-E= -0.000000018207 Rises=F Damp=F + DIIS: error= 5.85D-07 at cycle 16 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.330161094454 IErMin= 4 ErrMin= 5.85D-07 + ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.660D+01 0.398D+01 0.324D+01 0.378D+00 + Coeff: -0.660D+01 0.398D+01 0.324D+01 0.378D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=9.87D-06 MaxDP=1.88D-04 DE=-1.82D-08 OVMax= 1.00D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.330161099190 Delta-E= -0.000000004736 Rises=F Damp=F + DIIS: error= 5.02D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.330161099190 IErMin= 5 ErrMin= 5.02D-07 + ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.822D+01 0.470D+01 0.419D+01 0.801D+00-0.472D+00 + Coeff: -0.822D+01 0.470D+01 0.419D+01 0.801D+00-0.472D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=4.09D-05 DE=-4.74D-09 OVMax= 2.17D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -186.330161100100 Delta-E= -0.000000000910 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.330161100100 IErMin= 5 ErrMin= 5.02D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D+01 0.135D+01 0.186D+01-0.127D+01 0.602D+01-0.356D+01 + Coeff: -0.340D+01 0.135D+01 0.186D+01-0.127D+01 0.602D+01-0.356D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.80D-05 MaxDP=5.33D-04 DE=-9.10D-10 OVMax= 2.84D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -186.330161108377 Delta-E= -0.000000008277 Rises=F Damp=F + DIIS: error= 7.84D-07 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.330161108377 IErMin= 5 ErrMin= 5.02D-07 + ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D+01 0.200D+01 0.185D+00-0.244D+01 0.947D+01-0.703D+01 + Coeff-Com: 0.104D+01 + Coeff: -0.223D+01 0.200D+01 0.185D+00-0.244D+01 0.947D+01-0.703D+01 + Coeff: 0.104D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.74D-05 MaxDP=3.31D-04 DE=-8.28D-09 OVMax= 1.76D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.330161110100 Delta-E= -0.000000001723 Rises=F Damp=F + DIIS: error= 6.14D-07 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.330161110100 IErMin= 5 ErrMin= 5.02D-07 + ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.498D+01 0.403D+01 0.147D+01-0.483D+00 0.248D+01-0.253D+01 + Coeff-Com: -0.318D+00 0.134D+01 + Coeff: -0.498D+01 0.403D+01 0.147D+01-0.483D+00 0.248D+01-0.253D+01 + Coeff: -0.318D+00 0.134D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=2.81D-05 DE=-1.72D-09 OVMax= 1.48D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -186.330161110135 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 7.52D-08 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.330161110135 IErMin= 9 ErrMin= 7.52D-08 + ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-13 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D+01 0.141D+01 0.614D+00 0.508D-01 0.564D-01-0.291D+00 + Coeff-Com: -0.241D+00 0.422D+00 0.809D+00 + Coeff: -0.183D+01 0.141D+01 0.614D+00 0.508D-01 0.564D-01-0.291D+00 + Coeff: -0.241D+00 0.422D+00 0.809D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=7.82D-07 MaxDP=1.49D-05 DE=-3.50D-11 OVMax= 7.94D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.330161110140 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.33D-09 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.330161110140 IErMin=10 ErrMin= 6.33D-09 + ErrMax= 6.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 7.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.461D+00-0.387D+00-0.143D+00-0.619D-01 0.142D+00-0.317D-02 + Coeff-Com: 0.706D-01-0.189D+00 0.191D+00 0.918D+00 + Coeff: 0.461D+00-0.387D+00-0.143D+00-0.619D-01 0.142D+00-0.317D-02 + Coeff: 0.706D-01-0.189D+00 0.191D+00 0.918D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=3.65D-07 MaxDP=7.02D-06 DE=-5.29D-12 OVMax= 3.71D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.330161110141 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.96D-08 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.330161110141 IErMin=10 ErrMin= 6.33D-09 + ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.388D+00-0.304D+00-0.123D+00 0.657D-02-0.104D+00 0.141D+00 + Coeff-Com: 0.323D-01-0.153D+00-0.828D-01 0.356D+00 0.844D+00 + Coeff: 0.388D+00-0.304D+00-0.123D+00 0.657D-02-0.104D+00 0.141D+00 + Coeff: 0.323D-01-0.153D+00-0.828D-01 0.356D+00 0.844D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.91D-08 MaxDP=4.06D-07 DE=-5.68D-13 OVMax= 1.90D-06 + + Cycle 24 Pass 1 IDiag 1: + E= -186.330161110141 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 5.38D-09 at cycle 24 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.330161110141 IErMin=12 ErrMin= 5.38D-09 + ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-15 BMatP= 1.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-01 0.423D-01 0.145D-01-0.177D-01 0.745D-01-0.616D-01 + Coeff-Com: 0.592D-02 0.230D-01-0.170D-02-0.889D-01-0.646D-01 0.113D+01 + Coeff: -0.529D-01 0.423D-01 0.145D-01-0.177D-01 0.745D-01-0.616D-01 + Coeff: 0.592D-02 0.230D-01-0.170D-02-0.889D-01-0.646D-01 0.113D+01 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=4.35D-08 MaxDP=8.34D-07 DE=-5.68D-14 OVMax= 4.41D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -186.330161110141 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 4.43D-09 at cycle 25 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.330161110141 IErMin=13 ErrMin= 4.43D-09 + ErrMax= 4.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 3.15D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-01 0.403D-01 0.153D-01-0.262D-02 0.190D-01-0.222D-01 + Coeff-Com: -0.325D-02 0.168D-01 0.824D-02-0.539D-01-0.108D+00 0.324D+00 + Coeff-Com: 0.816D+00 + Coeff: -0.504D-01 0.403D-01 0.153D-01-0.262D-02 0.190D-01-0.222D-01 + Coeff: -0.325D-02 0.168D-01 0.824D-02-0.539D-01-0.108D+00 0.324D+00 + Coeff: 0.816D+00 + Gap= 0.073 Goal= None Shift= 0.000 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.92D-09 MaxDP=6.23D-08 DE=-8.53D-14 OVMax= 2.94D-07 + + SCF Done: E(UB3LYP) = -186.330161110 A.U. after 25 cycles + NFock= 25 Conv=0.29D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7458 S= 0.9127 + = 0.00000000000 + KE= 1.859164557371D+02 PE=-5.590374595682D+02 EE= 1.267447262545D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7458, after 0.7679 + Leave Link 502 at Thu Jul 27 13:04:13 2023, MaxMem= 1879048192 cpu: 20.3 elap: 2.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:04:13 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.15047563D+00-1.39866755D-01 4.82590361D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005552952 0.004978596 0.009678711 + 2 8 0.000194396 -0.006022433 0.012443933 + 3 1 -0.004942316 -0.003599848 -0.010239462 + 4 1 -0.000813101 0.004643547 -0.011881761 + 5 7 0.000010173 0.000001787 -0.000002925 + 6 1 -0.000002104 -0.000001649 0.000001504 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012443933 RMS 0.005991151 + Leave Link 716 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022753236 RMS 0.006568295 + Search for a saddle point. + Step number 11 out of a maximum of 22 on scan point 5 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38896 + R2 0.00830 0.39467 + R3 0.03701 -0.00376 0.36061 + R4 -0.01620 0.00018 0.01620 0.01838 + R5 -0.00463 0.00019 0.00283 -0.00450 0.39484 + A1 0.09049 0.00785 0.00445 0.00162 0.00050 + A2 0.06885 0.00340 0.00536 0.00547 0.00106 + A3 0.00106 0.00002 0.00798 0.00634 -0.00315 + A4 -0.00123 0.00005 -0.00093 -0.00598 0.00198 + D1 0.01128 -0.00172 -0.00947 -0.00004 -0.00010 + D2 -0.00003 -0.00021 -0.00071 0.00151 -0.00030 + D3 0.00044 -0.00006 -0.00058 0.00009 0.00004 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02680 0.19319 + A3 0.00020 0.00303 0.02019 + A4 -0.00058 -0.00103 -0.00765 0.00400 + D1 -0.00545 -0.00965 0.00065 -0.00032 0.03642 + D2 -0.00005 0.00083 0.00135 -0.00051 -0.00082 + D3 0.00001 -0.00028 -0.00036 0.00012 -0.00028 + D2 D3 + D2 0.00032 + D3 -0.00005 0.00002 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00016 0.00004 0.00040 0.01199 0.02805 + Eigenvalues --- 0.17197 0.22939 0.35077 0.39471 0.39515 + Eigenvalues --- 0.472581000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.64103 -0.61006 0.36057 -0.20831 -0.20733 + R3 R1 A2 A1 R2 + 1 0.01551 -0.01413 0.00775 0.00375 0.00088 + RFO step: Lambda0=1.784795033D-11 Lambda= 0.00000000D+00. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00032166 RMS(Int)= 0.00000083 + Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.84D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59620 0.00000 0.00000 0.00001 0.00001 2.59621 + R2 1.94865 0.00000 0.00000 0.00000 0.00000 1.94865 + R3 1.83937 -0.00001 0.00000 -0.00004 -0.00004 1.83932 + R4 3.68709 0.00001 0.00000 0.00012 0.00012 3.68721 + R5 1.96263 -0.00000 0.00000 0.00000 0.00000 1.96263 + A1 1.77578 0.00000 0.00000 -0.00000 -0.00000 1.77578 + A2 1.82585 0.00001 0.00000 0.00001 0.00001 1.82586 + A3 3.04510 0.00001 0.00000 0.00040 0.00040 3.04551 + A4 3.01513 -0.00000 0.00000 0.00011 0.00011 3.01523 + D1 -2.36621 -0.02275 0.00000 0.00000 0.00000 -2.36621 + D2 1.00043 0.00000 0.00000 0.00157 0.00157 1.00199 + D3 0.59295 -0.00000 0.00000 -0.00323 -0.00323 0.58971 + Item Value Threshold Converged? + Maximum Force 0.000011 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.000484 0.001800 YES + RMS Displacement 0.000322 0.001200 YES + Predicted change in Energy=-4.069500D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3739 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0312 -DE/DX = 0.0 ! + ! R3 R(2,4) 0.9734 -DE/DX = 0.0 ! + ! R4 R(4,5) 1.9511 -DE/DX = 0.0 ! + ! R5 R(5,6) 1.0386 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 101.7446 -DE/DX = 0.0 ! + ! A2 A(1,2,4) 104.6135 -DE/DX = 0.0 ! + ! A3 A(2,4,5) 174.4714 -DE/DX = 0.0 ! + ! A4 A(4,5,6) 172.7541 -DE/DX = 0.0 ! + ! D1 D(3,1,2,4) -135.5736 -DE/DX = -0.0228 ! + ! D2 D(1,2,4,5) 57.3202 -DE/DX = 0.0 ! + ! D3 D(2,4,5,6) 33.9733 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Iteration 1 RMS(Cart)= 0.05926056 RMS(Int)= 0.00456006 + Iteration 2 RMS(Cart)= 0.00367588 RMS(Int)= 0.00000447 + Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.872724 -1.575655 -0.118044 + 2 8 0 -0.703853 -2.225174 -0.433239 + 3 1 0 -2.335038 -2.262148 0.497040 + 4 1 0 -0.002051 -1.585810 -0.218632 + 5 7 0 1.336205 -0.301026 0.385955 + 6 1 0 2.043672 0.320966 0.823297 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.373857 0.000000 + 3 H 1.031182 1.878178 0.000000 + 4 H 1.873403 0.973329 2.532281 0.000000 + 5 N 3.489401 2.921517 4.163696 1.951185 0.000000 + 6 H 4.452129 3.951026 5.094313 2.984358 1.038581 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.09D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387783 -0.562496 -0.113938 + 2 8 0 0.752234 0.649778 0.004169 + 3 1 0 2.006733 -0.556229 0.710803 + 4 1 0 -0.195910 0.436118 -0.048183 + 5 7 0 -2.069909 -0.105642 -0.006364 + 6 1 0 -3.053814 -0.401149 0.146141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 39.8133682 4.5875997 4.1591781 + Leave Link 202 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 60.0655319713 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.25D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999976 -0.006878 0.001030 0.000613 Ang= -0.80 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7457 S= 0.9127 + Leave Link 401 at Thu Jul 27 13:04:14 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.324332609132 + DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.324332609132 IErMin= 1 ErrMin= 3.12D-03 + ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 4.63D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.719 Goal= None Shift= 0.000 + Gap= 0.723 Goal= None Shift= 0.000 + GapD= 0.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.19D-04 MaxDP=1.31D-02 OVMax= 3.96D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -186.326527536130 Delta-E= -0.002194926998 Rises=F Damp=F + DIIS: error= 9.89D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326527536130 IErMin= 2 ErrMin= 9.89D-04 + ErrMax= 9.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 4.63D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 + Coeff-Com: -0.766D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.759D-01 0.108D+01 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=2.35D-04 MaxDP=3.58D-03 DE=-2.19D-03 OVMax= 2.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -186.326745000909 Delta-E= -0.000217464779 Rises=F Damp=F + DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326745000909 IErMin= 3 ErrMin= 4.57D-04 + ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-05 BMatP= 2.09D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 + Coeff-Com: -0.456D-01 0.331D+00 0.715D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.454D-01 0.330D+00 0.716D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.06D-04 MaxDP=1.90D-03 DE=-2.17D-04 OVMax= 9.85D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -186.326788744037 Delta-E= -0.000043743128 Rises=F Damp=F + DIIS: error= 3.49D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326788744037 IErMin= 4 ErrMin= 3.49D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-05 BMatP= 7.95D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 + Coeff-Com: 0.431D-02-0.227D+00 0.462D+00 0.760D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.429D-02-0.226D+00 0.461D+00 0.761D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=8.68D-05 MaxDP=1.23D-03 DE=-4.37D-05 OVMax= 8.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -186.326817749535 Delta-E= -0.000029005498 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326817749535 IErMin= 5 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 5.73D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: 0.147D-01-0.248D+00 0.159D+00 0.494D+00 0.580D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.147D-01-0.248D+00 0.159D+00 0.493D+00 0.581D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.57D-05 MaxDP=6.18D-04 DE=-2.90D-05 OVMax= 4.76D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -186.326825448864 Delta-E= -0.000007699330 Rises=F Damp=F + DIIS: error= 6.50D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326825448864 IErMin= 6 ErrMin= 6.50D-05 + ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 1.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-02-0.202D-01-0.649D-01-0.833D-01 0.176D+00 0.989D+00 + Coeff: 0.326D-02-0.202D-01-0.649D-01-0.833D-01 0.176D+00 0.989D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=3.71D-04 DE=-7.70D-06 OVMax= 2.97D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -186.326827230952 Delta-E= -0.000001782088 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326827230952 IErMin= 7 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-02 0.508D-01-0.321D-01-0.125D+00-0.812D-01 0.179D+00 + Coeff-Com: 0.101D+01 + Coeff: -0.236D-02 0.508D-01-0.321D-01-0.125D+00-0.812D-01 0.179D+00 + Coeff: 0.101D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.59D-06 MaxDP=1.14D-04 DE=-1.78D-06 OVMax= 8.81D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -186.326827400963 Delta-E= -0.000000170011 Rises=F Damp=F + DIIS: error= 9.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326827400963 IErMin= 8 ErrMin= 9.70D-06 + ErrMax= 9.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.903D-03 0.166D-01-0.510D-02-0.351D-01-0.370D-01-0.805D-02 + Coeff-Com: 0.338D+00 0.732D+00 + Coeff: -0.903D-03 0.166D-01-0.510D-02-0.351D-01-0.370D-01-0.805D-02 + Coeff: 0.338D+00 0.732D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=2.89D-05 DE=-1.70D-07 OVMax= 1.21D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -186.326827410579 Delta-E= -0.000000009616 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326827410579 IErMin= 9 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 2.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-04-0.697D-03 0.233D-02 0.298D-02-0.463D-02-0.299D-01 + Coeff-Com: -0.908D-02 0.259D+00 0.780D+00 + Coeff: -0.287D-04-0.697D-03 0.233D-02 0.298D-02-0.463D-02-0.299D-01 + Coeff: -0.908D-02 0.259D+00 0.780D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=8.27D-07 MaxDP=1.10D-05 DE=-9.62D-09 OVMax= 6.41D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.326827413374 Delta-E= -0.000000002795 Rises=F Damp=F + DIIS: error= 4.42D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326827413374 IErMin=10 ErrMin= 4.42D-06 + ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-04-0.136D-02 0.804D-03 0.323D-02 0.154D-02-0.521D-02 + Coeff-Com: -0.262D-01-0.214D-02 0.131D+00 0.898D+00 + Coeff: 0.609D-04-0.136D-02 0.804D-03 0.323D-02 0.154D-02-0.521D-02 + Coeff: -0.262D-01-0.214D-02 0.131D+00 0.898D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=8.87D-06 DE=-2.80D-09 OVMax= 4.56D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.326827415173 Delta-E= -0.000000001799 Rises=F Damp=F + DIIS: error= 4.38D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326827415173 IErMin=11 ErrMin= 4.38D-06 + ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 6.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.699D-05 0.283D-03-0.327D-03-0.614D-03 0.327D-04 0.392D-02 + Coeff-Com: 0.405D-02-0.191D-01-0.827D-01-0.142D+00 0.124D+01 + Coeff: -0.699D-05 0.283D-03-0.327D-03-0.614D-03 0.327D-04 0.392D-02 + Coeff: 0.405D-02-0.191D-01-0.827D-01-0.142D+00 0.124D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=1.16D-05 DE=-1.80D-09 OVMax= 6.17D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.326827417567 Delta-E= -0.000000002394 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326827417567 IErMin=12 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 5.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-05 0.582D-05 0.428D-04-0.101D-03-0.713D-04-0.819D-03 + Coeff-Com: 0.173D-03 0.585D-02 0.164D-01-0.294D-01-0.409D+00 0.142D+01 + Coeff: -0.207D-05 0.582D-05 0.428D-04-0.101D-03-0.713D-04-0.819D-03 + Coeff: 0.173D-03 0.585D-02 0.164D-01-0.294D-01-0.409D+00 0.142D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.13D-07 MaxDP=1.35D-05 DE=-2.39D-09 OVMax= 7.23D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.326827420355 Delta-E= -0.000000002788 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.326827420355 IErMin=13 ErrMin= 4.35D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-10 BMatP= 5.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-04-0.405D-03 0.405D-03 0.115D-02 0.118D-03-0.398D-02 + Coeff-Com: -0.505D-02 0.135D-01 0.825D-01 0.277D+00-0.834D+00-0.389D+01 + Coeff-Com: 0.536D+01 + Coeff: 0.143D-04-0.405D-03 0.405D-03 0.115D-02 0.118D-03-0.398D-02 + Coeff: -0.505D-02 0.135D-01 0.825D-01 0.277D+00-0.834D+00-0.389D+01 + Coeff: 0.536D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=6.91D-05 DE=-2.79D-09 OVMax= 3.71D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.326827434569 Delta-E= -0.000000014215 Rises=F Damp=F + DIIS: error= 4.31D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.326827434569 IErMin=14 ErrMin= 4.31D-06 + ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 5.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 14 BigCof= 15.78 CofMax= 10.00 Det=-1.19D-13 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 15.59 CofMax= 10.00 Det=-1.22D-13 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 15.59 CofMax= 10.00 Det=-1.22D-13 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 14.19 CofMax= 10.00 Det=-1.27D-13 + Inversion failed. Reducing to 10 matrices. + Coeff-Com: -0.227D-03-0.198D-03 0.313D-02-0.113D-02-0.526D-02 0.130D+00 + Coeff-Com: 0.679D+00-0.515D+01-0.879D+00 0.623D+01 + Coeff: -0.227D-03-0.198D-03 0.313D-02-0.113D-02-0.526D-02 0.130D+00 + Coeff: 0.679D+00-0.515D+01-0.879D+00 0.623D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=4.18D-04 DE=-1.42D-08 OVMax= 2.24D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -186.326827517907 Delta-E= -0.000000083337 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 15 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326827517907 IErMin=11 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 5.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 12.96 CofMax= 10.00 Det=-1.86D-13 + Inversion failed. Reducing to 10 matrices. + Coeff-Com: 0.414D-02-0.436D-02-0.351D-01-0.138D+00 0.252D+00 0.361D+01 + Coeff-Com: -0.571D+01-0.891D+01 0.899D+01 0.294D+01 + Coeff: 0.414D-02-0.436D-02-0.351D-01-0.138D+00 0.252D+00 0.361D+01 + Coeff: -0.571D+01-0.891D+01 0.899D+01 0.294D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=8.25D-05 MaxDP=1.57D-03 DE=-8.33D-08 OVMax= 8.37D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.326827789293 Delta-E= -0.000000271386 Rises=F Damp=F + DIIS: error= 3.22D-06 at cycle 16 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326827789293 IErMin=11 ErrMin= 3.22D-06 + ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-02-0.465D-02-0.413D-01-0.140D+00 0.268D+00 0.402D+01 + Coeff-Com: -0.650D+01-0.933D+01 0.959D+01 0.320D+01-0.638D-01 + Coeff: 0.448D-02-0.465D-02-0.413D-01-0.140D+00 0.268D+00 0.402D+01 + Coeff: -0.650D+01-0.933D+01 0.959D+01 0.320D+01-0.638D-01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=3.56D-05 DE=-2.71D-07 OVMax= 1.87D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -186.326827794611 Delta-E= -0.000000005318 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 17 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326827794611 IErMin=11 ErrMin= 3.22D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 4.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 61.42 CofMax= 10.00 Det=-9.04D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 58.63 CofMax= 10.00 Det=-9.23D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 58.76 CofMax= 10.00 Det=-9.24D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 58.85 CofMax= 10.00 Det=-9.25D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 53.49 CofMax= 10.00 Det=-1.07D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 50.99 CofMax= 10.00 Det=-1.17D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 51.05 CofMax= 10.00 Det=-1.25D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 51.10 CofMax= 10.00 Det=-1.27D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 50.77 CofMax= 10.00 Det=-1.39D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 50.13 CofMax= 10.00 Det=-1.40D-13 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.03 CofMax= 10.00 Det=-8.09D-12 + Coeff-Com: 0.110D+02-0.100D+02 + Coeff: 0.110D+02-0.100D+02 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.00D-05 MaxDP=3.86D-04 DE=-5.32D-09 OVMax= 2.03D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.326827735131 Delta-E= 0.000000059480 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 18 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.326827794611 IErMin= 1 ErrMin= 3.22D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D+01-0.440D+01 0.591D+00 + Coeff: 0.481D+01-0.440D+01 0.591D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=6.39D-06 DE= 5.95D-08 OVMax= 3.32D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.326827734123 Delta-E= 0.000000001007 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 19 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.326827794611 IErMin= 1 ErrMin= 3.22D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 3.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D+01 0.375D+01 0.802D-01 0.128D+01 + Coeff: -0.411D+01 0.375D+01 0.802D-01 0.128D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.07D-07 MaxDP=1.16D-05 DE= 1.01D-09 OVMax= 6.16D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -186.326827735995 Delta-E= -0.000000001871 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 20 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.326827794611 IErMin= 1 ErrMin= 3.22D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 3.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 10.17 CofMax= 10.00 Det=-2.92D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.506D+01 0.463D+01 0.802D+00 0.624D+00 + Coeff: -0.506D+01 0.463D+01 0.802D+00 0.624D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=8.26D-07 MaxDP=1.57D-05 DE=-1.87D-09 OVMax= 8.38D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.326827738534 Delta-E= -0.000000002539 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 21 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.326827794611 IErMin= 1 ErrMin= 3.22D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 3.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D+01 0.163D+01-0.383D+01 0.476D+00 0.428D+01 + Coeff: -0.155D+01 0.163D+01-0.383D+01 0.476D+00 0.428D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.81D-06 MaxDP=1.87D-04 DE=-2.54D-09 OVMax= 9.95D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.326827768211 Delta-E= -0.000000029677 Rises=F Damp=F + DIIS: error= 3.33D-06 at cycle 22 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.326827794611 IErMin= 1 ErrMin= 3.22D-06 + ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 3.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 10.04 CofMax= 10.00 Det=-4.22D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.158D+00 0.947D-01-0.113D+01-0.219D+00 0.241D+01 + Coeff: -0.158D+00 0.947D-01-0.113D+01-0.219D+00 0.241D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.70D-04 DE=-2.97D-08 OVMax= 1.44D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.326827809595 Delta-E= -0.000000041384 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 23 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326827809595 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 3.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 61.12 CofMax= 10.00 Det=-2.49D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 15.04 CofMax= 10.00 Det=-4.68D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.742D+01 0.679D+01 0.829D+00 0.810D+00 + Coeff: -0.742D+01 0.679D+01 0.829D+00 0.810D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=1.06D-04 DE=-4.14D-08 OVMax= 5.63D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -186.326827825265 Delta-E= -0.000000015671 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 24 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326827825265 IErMin= 5 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 3.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 19.07 CofMax= 10.00 Det=-1.06D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 20.78 CofMax= 10.00 Det=-1.08D-13 + Inversion failed. Reducing to 3 matrices. + Coeff-Com: 0.826D-02 0.378D+00 0.613D+00 + Coeff: 0.826D-02 0.378D+00 0.613D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=3.53D-05 DE=-1.57D-08 OVMax= 1.88D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.326827820070 Delta-E= 0.000000005195 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 25 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -186.326827825265 IErMin= 3 ErrMin= 3.13D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 2.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.174D-01 0.241D-01 0.418D+00 0.575D+00 + Coeff: -0.174D-01 0.241D-01 0.418D+00 0.575D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=2.23D-05 DE= 5.20D-09 OVMax= 1.19D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.326827823366 Delta-E= -0.000000003296 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 26 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= -186.326827825265 IErMin= 3 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-01-0.711D+00-0.920D-01 0.315D+00 0.150D+01 + Coeff: -0.126D-01-0.711D+00-0.920D-01 0.315D+00 0.150D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=6.63D-05 DE=-3.30D-09 OVMax= 3.54D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -186.326827833089 Delta-E= -0.000000009722 Rises=F Damp=F + DIIS: error= 3.09D-06 at cycle 27 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326827833089 IErMin= 6 ErrMin= 3.09D-06 + ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 2.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.171D+01-0.927D+00-0.134D+01 0.209D+01 0.284D+01 + Coeff: 0.434D-01-0.171D+01-0.927D+00-0.134D+01 0.209D+01 0.284D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.55D-05 MaxDP=2.96D-04 DE=-9.72D-09 OVMax= 1.58D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.326827875041 Delta-E= -0.000000041952 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 28 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326827875041 IErMin= 7 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 24.92 CofMax= 10.00 Det=-1.93D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.894D+00 0.800D+00-0.126D+01-0.323D+01 0.638D+00 0.315D+01 + Coeff: 0.894D+00 0.800D+00-0.126D+01-0.323D+01 0.638D+00 0.315D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.11D-05 MaxDP=7.86D-04 DE=-4.20D-08 OVMax= 4.17D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.326827975394 Delta-E= -0.000000100354 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 29 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326827975394 IErMin= 7 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 2.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D+01-0.860D+00-0.161D+01 0.143D+01 0.300D+01-0.421D+00 + Coeff-Com: 0.892D+00 + Coeff: -0.144D+01-0.860D+00-0.161D+01 0.143D+01 0.300D+01-0.421D+00 + Coeff: 0.892D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.52D-06 MaxDP=8.64D-05 DE=-1.00D-07 OVMax= 4.59D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.326827985507 Delta-E= -0.000000010113 Rises=F Damp=F + DIIS: error= 2.45D-06 at cycle 30 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326827985507 IErMin= 8 ErrMin= 2.45D-06 + ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 2.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 14.41 CofMax= 10.00 Det=-1.50D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.328D+00 0.170D+01 0.203D+01-0.289D+01-0.597D+01-0.385D+01 + Coeff-Com: 0.965D+01 + Coeff: 0.328D+00 0.170D+01 0.203D+01-0.289D+01-0.597D+01-0.385D+01 + Coeff: 0.965D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.92D-03 DE=-1.01D-08 OVMax= 2.05D-02 + + Cycle 31 Pass 1 IDiag 1: + E= -186.326828238670 Delta-E= -0.000000253163 Rises=F Damp=F + DIIS: error= 1.52D-05 at cycle 31 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326828238670 IErMin= 7 ErrMin= 2.45D-06 + ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.851D+00 0.318D+01 0.271D+01-0.526D+01-0.836D+01 0.439D+00 + Coeff-Com: 0.760D+01-0.172D+00 + Coeff: 0.851D+00 0.318D+01 0.271D+01-0.526D+01-0.836D+01 0.439D+00 + Coeff: 0.760D+01-0.172D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.43D-05 MaxDP=4.81D-04 DE=-2.53D-07 OVMax= 2.47D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.326828238694 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 32 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326828238694 IErMin= 7 ErrMin= 2.45D-06 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.742D+00-0.542D+00 0.315D+00 0.855D+00 0.352D-01-0.765D+01 + Coeff-Com: 0.743D+01 0.389D+01-0.258D+01 + Coeff: -0.742D+00-0.542D+00 0.315D+00 0.855D+00 0.352D-01-0.765D+01 + Coeff: 0.743D+01 0.389D+01-0.258D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=3.43D-04 DE=-2.44D-11 OVMax= 1.75D-03 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.326828239 A.U. after 33 cycles + NFock= 32 Conv=0.17D-04 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7465 S= 0.9130 + = 0.00000000000 + KE= 1.859248219512D+02 PE=-5.590827794143D+02 EE= 1.267655972531D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7465, after 0.7678 + Leave Link 502 at Thu Jul 27 13:04:18 2023, MaxMem= 1879048192 cpu: 25.6 elap: 3.5 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.326828247614 Grad=7.123D-05 Max rot= 0.0020 deg. + QCNR: CnvC1=7.12D-10 CnvC2=7.12D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-06 Max=2.77D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-06 Max=3.26D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-07 Max=4.21D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-07 Max=1.50D-06 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=8.37D-08 Max=1.18D-06 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=8.19D-08 Max=1.44D-06 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=6.27D-08 Max=7.56D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-08 Max=6.39D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=7.90D-09 Max=8.51D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.67D-09 Max=5.91D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=6.64D-10 Max=1.27D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=1.45D-10 Max=1.43D-09 NDo= 1 + Linear equations converged to 7.123D-10 7.123D-09 after 11 iterations. + Angle between quadratic step and gradient= 86.06 degrees. + ILin= 1 X=0.000D+00 Y=-1.863268282476D+02 DE= 0.00D+00 F= -6.06D-09 + ILin= 2 X=1.000D+00 Y=-1.863268282506D+02 DE=-3.01D-09 + Iteration 2 EE= -186.326828250627 Delta-E= -0.000000003013 Grad=2.279D-06 Max rot= 0.0000 deg. + QCNR: CnvC1=2.28D-11 CnvC2=2.28D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=3.25D-08 Max=3.23D-07 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-08 Max=2.31D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.24D-08 Max=1.87D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=8.76D-09 Max=1.23D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=4.84D-09 Max=6.44D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-09 Max=4.82D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.46D-09 Max=2.13D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=7.52D-10 Max=8.67D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=4.07D-10 Max=6.14D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-10 Max=1.86D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=3.26D-11 Max=4.95D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=6.96D-12 Max=9.50D-11 NDo= 1 + Linear equations converged to 2.279D-11 2.279D-10 after 11 iterations. + Angle between quadratic step and gradient= 87.35 degrees. + ILin= 1 X=0.000D+00 Y=-1.863268282506D+02 DE= 0.00D+00 F= -3.49D-12 + ILin= 2 X=1.000D+00 Y=-1.863268282506D+02 DE=-1.59D-12 + Iteration 3 EE= -186.326828250629 Delta-E= -0.000000000002 Grad=1.227D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.326828251 a.u. after 3 cycles + Convg = 0.1227D-06 25 Fock formations. + S**2 = 1.7465 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7465 S= 0.9130 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7465, after 0.7678 + Leave Link 508 at Thu Jul 27 13:04:21 2023, MaxMem= 1879048192 cpu: 23.9 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:21 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:21 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.19775941D+00-1.93611511D-01 5.31428694D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.004487737 0.007710971 0.010006414 + 2 8 0.002363095 -0.007273547 0.012793714 + 3 1 -0.006836534 -0.005324485 -0.009741509 + 4 1 0.000057738 0.004854307 -0.013092748 + 5 7 -0.000153719 0.000075278 0.000078198 + 6 1 0.000081683 -0.000042523 -0.000044069 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013092748 RMS 0.006527352 + Leave Link 716 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024765323 RMS 0.007236882 + Search for a saddle point. + Step number 1 out of a maximum of 22 on scan point 6 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38896 + R2 0.00830 0.39467 + R3 0.03701 -0.00376 0.36061 + R4 -0.01620 0.00018 0.01620 0.01838 + R5 -0.00463 0.00019 0.00283 -0.00450 0.39484 + A1 0.09049 0.00785 0.00445 0.00162 0.00050 + A2 0.06885 0.00340 0.00536 0.00547 0.00106 + A3 0.00106 0.00002 0.00798 0.00634 -0.00315 + A4 -0.00123 0.00005 -0.00093 -0.00598 0.00198 + D1 0.01128 -0.00172 -0.00947 -0.00004 -0.00010 + D2 -0.00003 -0.00021 -0.00071 0.00151 -0.00030 + D3 0.00044 -0.00006 -0.00058 0.00009 0.00004 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02680 0.19319 + A3 0.00020 0.00303 0.02019 + A4 -0.00058 -0.00103 -0.00765 0.00400 + D1 -0.00545 -0.00965 0.00065 -0.00032 0.03642 + D2 -0.00005 0.00083 0.00135 -0.00051 -0.00082 + D3 0.00001 -0.00028 -0.00036 0.00012 -0.00028 + D2 D3 + D2 0.00032 + D3 -0.00005 0.00002 + ITU= 0 + Eigenvalues --- -0.00016 0.00004 0.00040 0.01199 0.02805 + Eigenvalues --- 0.17197 0.22939 0.35077 0.39471 0.39515 + Eigenvalues --- 0.472581000.00000 + Eigenvectors required to have negative eigenvalues: + D2 A4 D3 R4 A3 + 1 0.64103 -0.61006 0.36057 -0.20831 -0.20733 + R3 R1 A2 A1 R2 + 1 0.01551 -0.01413 0.00775 0.00375 0.00088 + RFO step: Lambda0=1.081377468D-06 Lambda=-4.55294189D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.509 + Iteration 1 RMS(Cart)= 0.01782554 RMS(Int)= 0.00804688 + Iteration 2 RMS(Cart)= 0.00688095 RMS(Int)= 0.00077485 + Iteration 3 RMS(Cart)= 0.00106028 RMS(Int)= 0.00000252 + Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59621 0.00319 0.00000 0.00391 0.00391 2.60013 + R2 1.94865 0.00080 0.00000 0.00093 0.00093 1.94958 + R3 1.83932 0.00032 0.00000 -0.00029 -0.00029 1.83904 + R4 3.68721 -0.00002 0.00000 0.01001 0.01001 3.69722 + R5 1.96263 0.00001 0.00000 0.00005 0.00005 1.96269 + A1 1.77578 0.00179 0.00000 0.00191 0.00191 1.77769 + A2 1.82586 0.00101 0.00000 0.00089 0.00089 1.82675 + A3 3.04551 -0.00008 0.00000 0.01284 0.01284 3.05835 + A4 3.01523 0.00004 0.00000 0.04402 0.04402 3.05925 + D1 -2.22658 -0.02477 0.00000 0.00000 0.00000 -2.22658 + D2 1.00199 0.00002 0.00000 0.02178 0.02178 1.02377 + D3 0.58971 0.00002 0.00000 0.16479 0.16479 0.75450 + Item Value Threshold Converged? + Maximum Force 0.003187 0.000450 NO + RMS Force 0.001174 0.000300 NO + Maximum Displacement 0.040564 0.001800 NO + RMS Displacement 0.025374 0.001200 NO + Predicted change in Energy=-1.750167D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.880163 -1.578908 -0.117210 + 2 8 0 -0.704856 -2.219959 -0.434829 + 3 1 0 -2.345827 -2.275819 0.484304 + 4 1 0 -0.006551 -1.582067 -0.205620 + 5 7 0 1.339614 -0.301501 0.407421 + 6 1 0 2.063993 0.329407 0.802312 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.375928 0.000000 + 3 H 1.031672 1.881678 0.000000 + 4 H 1.875700 0.973177 2.535646 0.000000 + 5 N 3.503423 2.927409 4.181664 1.956484 0.000000 + 6 H 4.477003 3.961857 5.131748 2.992793 1.038609 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.62D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.395949 -0.561061 -0.112402 + 2 8 0 0.751102 0.649108 0.000912 + 3 1 0 2.022050 -0.545155 0.707409 + 4 1 0 -0.195803 0.428724 -0.042382 + 5 7 0 -2.076373 -0.109251 0.000843 + 6 1 0 -3.072100 -0.384255 0.108586 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.0624723 4.5535354 4.1325254 + Leave Link 202 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 59.9571223659 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.001338 -0.000035 -0.000505 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7466 S= 0.9130 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.271016987580 + Leave Link 401 at Thu Jul 27 13:04:22 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.326427165733 + DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326427165733 IErMin= 1 ErrMin= 2.83D-03 + ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 7.40D-04 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.721 Goal= None Shift= 0.000 + Gap= 0.731 Goal= None Shift= 0.000 + GapD= 0.721 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.49D-04 MaxDP=3.89D-03 OVMax= 1.43D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.326796857628 Delta-E= -0.000369691895 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326796857628 IErMin= 2 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 7.40D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.73D-05 MaxDP=1.08D-03 DE=-3.70D-04 OVMax= 6.73D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.326834583179 Delta-E= -0.000037725551 Rises=F Damp=F + DIIS: error= 2.48D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326834583179 IErMin= 3 ErrMin= 2.48D-04 + ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 3.68D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 + Coeff-Com: -0.314D-01 0.899D-01 0.942D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.313D-01 0.896D-01 0.942D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=4.02D-04 DE=-3.77D-05 OVMax= 2.72D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.326839462191 Delta-E= -0.000004879012 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326839462191 IErMin= 4 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 7.46D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: 0.493D-02-0.220D+00 0.600D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.492D-02-0.220D+00 0.600D+00 0.616D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.96D-05 MaxDP=2.98D-04 DE=-4.88D-06 OVMax= 1.46D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.326841777133 Delta-E= -0.000002314942 Rises=F Damp=F + DIIS: error= 6.56D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326841777133 IErMin= 5 ErrMin= 6.56D-05 + ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 7.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-01-0.178D+00 0.200D+00 0.398D+00 0.570D+00 + Coeff: 0.107D-01-0.178D+00 0.200D+00 0.398D+00 0.570D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=9.27D-05 DE=-2.31D-06 OVMax= 6.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.326843372908 Delta-E= -0.000001595775 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326843372908 IErMin= 1 ErrMin= 2.31D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.76D-06 MaxDP=9.27D-05 DE=-1.60D-06 OVMax= 1.67D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.326843392297 Delta-E= -0.000000019389 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326843392297 IErMin= 2 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D+00 0.455D+00 + Coeff: 0.545D+00 0.455D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=3.32D-05 DE=-1.94D-08 OVMax= 6.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.326843419220 Delta-E= -0.000000026924 Rises=F Damp=F + DIIS: error= 5.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326843419220 IErMin= 3 ErrMin= 5.87D-06 + ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.859D-01 0.194D+00 0.720D+00 + Coeff: 0.859D-01 0.194D+00 0.720D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.50D-05 DE=-2.69D-08 OVMax= 5.56D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.326843425073 Delta-E= -0.000000005852 Rises=F Damp=F + DIIS: error= 5.42D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326843425073 IErMin= 4 ErrMin= 5.42D-06 + ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D+00-0.877D-01 0.514D+00 0.772D+00 + Coeff: -0.199D+00-0.877D-01 0.514D+00 0.772D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.61D-07 MaxDP=1.39D-05 DE=-5.85D-09 OVMax= 6.82D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.326843430717 Delta-E= -0.000000005644 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326843430717 IErMin= 5 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 7.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-01-0.563D-01 0.109D+00 0.242D+00 0.793D+00 + Coeff: -0.874D-01-0.563D-01 0.109D+00 0.242D+00 0.793D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.83D-07 MaxDP=1.11D-05 DE=-5.64D-09 OVMax= 5.53D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.326843433495 Delta-E= -0.000000002778 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326843433495 IErMin= 6 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 1.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.918D-02-0.104D-01-0.126D-01-0.744D-02 0.241D+00 0.798D+00 + Coeff: -0.918D-02-0.104D-01-0.126D-01-0.744D-02 0.241D+00 0.798D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.23D-07 MaxDP=1.06D-05 DE=-2.78D-09 OVMax= 5.26D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.326843436020 Delta-E= -0.000000002525 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326843436020 IErMin= 6 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 8.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-01 0.898D-02-0.204D-01-0.540D-01-0.115D+00 0.218D+00 + Coeff-Com: 0.947D+00 + Coeff: 0.159D-01 0.898D-02-0.204D-01-0.540D-01-0.115D+00 0.218D+00 + Coeff: 0.947D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.53D-07 MaxDP=1.28D-05 DE=-2.53D-09 OVMax= 6.62D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.326843439179 Delta-E= -0.000000003159 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326843439179 IErMin= 8 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 8.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.744D-01-0.435D-01 0.107D+00 0.239D+00 0.446D+00-0.108D+01 + Coeff-Com: -0.287D+01 0.427D+01 + Coeff: -0.744D-01-0.435D-01 0.107D+00 0.239D+00 0.446D+00-0.108D+01 + Coeff: -0.287D+01 0.427D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.47D-06 MaxDP=4.87D-05 DE=-3.16D-09 OVMax= 2.51D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -186.326843451118 Delta-E= -0.000000011938 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326843451118 IErMin= 9 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-10 BMatP= 8.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.332D-01-0.163D-01 0.372D-01 0.105D+00 0.190D+00-0.677D-01 + Coeff-Com: -0.686D+00-0.151D+01 0.298D+01 + Coeff: -0.332D-01-0.163D-01 0.372D-01 0.105D+00 0.190D+00-0.677D-01 + Coeff: -0.686D+00-0.151D+01 0.298D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.48D-06 MaxDP=1.08D-04 DE=-1.19D-08 OVMax= 5.56D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.326843477372 Delta-E= -0.000000026254 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326843477372 IErMin=10 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 8.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00 0.678D-01-0.157D+00-0.338D+00-0.823D+00 0.204D+01 + Coeff-Com: 0.544D+01-0.852D+01-0.298D+01 0.617D+01 + Coeff: 0.108D+00 0.678D-01-0.157D+00-0.338D+00-0.823D+00 0.204D+01 + Coeff: 0.544D+01-0.852D+01-0.298D+01 0.617D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.04D-05 MaxDP=5.99D-04 DE=-2.63D-08 OVMax= 3.08D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -186.326843618494 Delta-E= -0.000000141122 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326843618494 IErMin=11 ErrMin= 5.05D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 8.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 11.50 CofMax= 10.00 Det=-9.69D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.40 CofMax= 10.00 Det=-3.08D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.37 CofMax= 10.00 Det=-3.26D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 10.44 CofMax= 10.00 Det=-3.98D-13 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.156D+00 0.159D+00-0.978D+00 0.624D+01-0.996D+01 0.278D+01 + Coeff-Com: 0.292D+01 + Coeff: -0.156D+00 0.159D+00-0.978D+00 0.624D+01-0.996D+01 0.278D+01 + Coeff: 0.292D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.21D-05 MaxDP=1.43D-03 DE=-1.41D-07 OVMax= 7.31D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.326843923119 Delta-E= -0.000000304625 Rises=F Damp=F + DIIS: error= 4.37D-06 at cycle 12 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326843923119 IErMin= 8 ErrMin= 4.37D-06 + ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 13.75 CofMax= 10.00 Det=-3.42D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.31 CofMax= 10.00 Det=-3.44D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.47 CofMax= 10.00 Det=-4.70D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.06 CofMax= 10.00 Det=-4.78D-13 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.289D+01 0.150D+01 0.256D+01-0.171D+00 + Coeff: -0.289D+01 0.150D+01 0.256D+01-0.171D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.15D-04 DE=-3.05D-07 OVMax= 2.64D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.326843818266 Delta-E= 0.000000104853 Rises=F Damp=F + DIIS: error= 4.62D-06 at cycle 13 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -186.326843923119 IErMin= 4 ErrMin= 4.37D-06 + ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-10 BMatP= 7.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D+01 0.115D+01 0.247D+01-0.355D+00 0.326D+00 + Coeff: -0.260D+01 0.115D+01 0.247D+01-0.355D+00 0.326D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=3.67D-05 DE= 1.05D-07 OVMax= 1.87D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.326843825889 Delta-E= -0.000000007623 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 14 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin= -186.326843923119 IErMin= 4 ErrMin= 4.37D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 7.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 11.47 CofMax= 10.00 Det=-5.36D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.137D+01 0.256D+01 0.269D+00 0.141D+01-0.186D+01 + Coeff: -0.137D+01 0.256D+01 0.269D+00 0.141D+01-0.186D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=2.10D-04 DE=-7.62D-09 OVMax= 1.07D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.326843781979 Delta-E= 0.000000043910 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= -186.326843923119 IErMin= 3 ErrMin= 4.37D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-10 BMatP= 7.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 18.44 CofMax= 10.00 Det=-8.45D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.103D+00 0.211D+01 0.510D+01-0.840D+01 0.229D+01 + Coeff: -0.103D+00 0.211D+01 0.510D+01-0.840D+01 0.229D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.33D-05 MaxDP=6.57D-04 DE= 4.39D-08 OVMax= 3.38D-03 + + Cycle 21 Pass 1 IDiag 1: + E= -186.326843917943 Delta-E= -0.000000135964 Rises=F Damp=F + DIIS: error= 4.39D-06 at cycle 16 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.326843923119 IErMin= 2 ErrMin= 4.37D-06 + ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-10 BMatP= 7.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 28.78 CofMax= 10.00 Det=-2.17D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.843D+00 0.477D-01-0.107D+01 0.244D-01 0.116D+01 + Coeff: 0.843D+00 0.477D-01-0.107D+01 0.244D-01 0.116D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.40D-05 MaxDP=4.76D-04 DE=-1.36D-07 OVMax= 2.44D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -186.326844010458 Delta-E= -0.000000092516 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326844010458 IErMin= 6 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 5.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 21.22 CofMax= 10.00 Det=-2.21D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.911D+00-0.147D+00-0.123D+01 0.294D+00 0.118D+01 + Coeff: 0.911D+00-0.147D+00-0.123D+01 0.294D+00 0.118D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=7.46D-04 DE=-9.25D-08 OVMax= 3.81D-03 + + Cycle 23 Pass 1 IDiag 1: + E= -186.326844145470 Delta-E= -0.000000135012 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326844145470 IErMin= 6 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 5.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.286D+01-0.594D+01 0.781D+01-0.129D+01 0.927D+00 0.235D+01 + Coeff: -0.286D+01-0.594D+01 0.781D+01-0.129D+01 0.927D+00 0.235D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.04D-05 MaxDP=1.40D-03 DE=-1.35D-07 OVMax= 7.15D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.326844367442 Delta-E= -0.000000221972 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326844367442 IErMin= 7 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-10 BMatP= 5.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 26.30 CofMax= 10.00 Det=-3.67D-13 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.147D+00-0.530D+00 0.640D+00 0.628D+00-0.457D+00 0.867D+00 + Coeff: -0.147D+00-0.530D+00 0.640D+00 0.628D+00-0.457D+00 0.867D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.84D-05 MaxDP=3.71D-04 DE=-2.22D-07 OVMax= 1.87D-03 + + Cycle 25 Pass 1 IDiag 1: + E= -186.326844313316 Delta-E= 0.000000054126 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -186.326844367442 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 5.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D+01 0.509D+01-0.448D+00-0.221D+01-0.184D+01 0.323D+01 + Coeff-Com: 0.251D+01 + Coeff: -0.533D+01 0.509D+01-0.448D+00-0.221D+01-0.184D+01 0.323D+01 + Coeff: 0.251D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.08D-04 MaxDP=6.19D-03 DE= 5.41D-08 OVMax= 3.12D-02 + + Cycle 26 Pass 1 IDiag 1: + E= -186.326844832216 Delta-E= -0.000000518900 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326844832216 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-08 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.469D+01 0.485D+01-0.136D+01-0.246D+01-0.107D+01 0.349D+01 + Coeff-Com: 0.234D+01-0.958D-01 + Coeff: -0.469D+01 0.485D+01-0.136D+01-0.246D+01-0.107D+01 0.349D+01 + Coeff: 0.234D+01-0.958D-01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.31D-05 MaxDP=4.77D-04 DE=-5.19D-07 OVMax= 2.34D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.326844824170 Delta-E= 0.000000008046 Rises=F Damp=F + DIIS: error= 4.43D-05 at cycle 22 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -186.326844832216 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D+01 0.219D+01 0.124D+01-0.613D+00-0.204D+01 0.697D+00 + Coeff-Com: 0.121D+01 0.426D+01-0.307D+01 + Coeff: -0.288D+01 0.219D+01 0.124D+01-0.613D+00-0.204D+01 0.697D+00 + Coeff: 0.121D+01 0.426D+01-0.307D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=4.81D-04 DE= 8.05D-09 OVMax= 2.31D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.326844863583 Delta-E= -0.000000039413 Rises=F Damp=F + DIIS: error= 1.64D-05 at cycle 23 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326844863583 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D+01-0.230D+01 0.121D+01 0.118D+01-0.103D+00-0.177D+01 + Coeff-Com: -0.906D+00 0.213D+01-0.214D+01 0.170D+01 + Coeff: 0.200D+01-0.230D+01 0.121D+01 0.118D+01-0.103D+00-0.177D+01 + Coeff: -0.906D+00 0.213D+01-0.214D+01 0.170D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=3.13D-04 DE=-3.94D-08 OVMax= 1.42D-03 + + Cycle 29 Pass 1 IDiag 1: + E= -186.326844863463 Delta-E= 0.000000000120 Rises=F Damp=F + DIIS: error= 1.81D-05 at cycle 24 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -186.326844863583 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D+00-0.125D+00-0.337D+00-0.423D-01 0.291D+00 0.103D+00 + Coeff-Com: -0.672D-01-0.146D+01 0.138D+01 0.886D-01 0.868D+00 + Coeff: 0.297D+00-0.125D+00-0.337D+00-0.423D-01 0.291D+00 0.103D+00 + Coeff: -0.672D-01-0.146D+01 0.138D+01 0.886D-01 0.868D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.70D-06 MaxDP=9.29D-05 DE= 1.20D-10 OVMax= 3.60D-04 + + Cycle 30 Pass 1 IDiag 1: + E= -186.326844870021 Delta-E= -0.000000006558 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 25 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326844870021 IErMin=12 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D+00 0.300D+00-0.123D+00-0.153D+00-0.361D-02 0.216D+00 + Coeff-Com: 0.119D+00-0.287D+00 0.288D+00-0.230D+00-0.379D-01 0.118D+01 + Coeff: -0.266D+00 0.300D+00-0.123D+00-0.153D+00-0.361D-02 0.216D+00 + Coeff: 0.119D+00-0.287D+00 0.288D+00-0.230D+00-0.379D-01 0.118D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=3.44D-05 DE=-6.56D-09 OVMax= 1.65D-04 + + Cycle 31 Pass 1 IDiag 1: + E= -186.326844869984 Delta-E= 0.000000000037 Rises=F Damp=F + DIIS: error= 1.54D-06 at cycle 26 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -186.326844870021 IErMin=12 ErrMin= 4.49D-07 + ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.420D-01 0.266D-01 0.232D-01-0.506D-02-0.269D-01 0.139D-02 + Coeff-Com: 0.122D-01 0.170D+00-0.163D+00-0.218D-01-0.187D-01-0.637D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.420D-01 0.266D-01 0.232D-01-0.506D-02-0.269D-01 0.139D-02 + Coeff: 0.122D-01 0.170D+00-0.163D+00-0.218D-01-0.187D-01-0.637D-01 + Coeff: 0.111D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=6.96D-06 DE= 3.71D-11 OVMax= 2.94D-05 + + Cycle 32 Pass 1 IDiag 1: + E= -186.326844870029 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 3.91D-07 at cycle 27 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.326844870029 IErMin=14 ErrMin= 3.91D-07 + ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.863D-02-0.116D-01 0.615D-02 0.695D-02-0.212D-02-0.879D-02 + Coeff-Com: -0.419D-02 0.327D-01-0.335D-01 0.745D-02 0.133D-01-0.739D-01 + Coeff-Com: 0.822D-01 0.977D+00 + Coeff: 0.863D-02-0.116D-01 0.615D-02 0.695D-02-0.212D-02-0.879D-02 + Coeff: -0.419D-02 0.327D-01-0.335D-01 0.745D-02 0.133D-01-0.739D-01 + Coeff: 0.822D-01 0.977D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.70D-08 MaxDP=1.66D-06 DE=-4.48D-11 OVMax= 6.44D-06 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.326844870 A.U. after 33 cycles + NFock= 32 Conv=0.67D-07 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7478 S= 0.9134 + = 0.00000000000 + KE= 1.859198924382D+02 PE=-5.588668175835D+02 EE= 1.266629579095D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7478, after 0.7679 + Leave Link 502 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 23.4 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.326844870032 Grad=2.621D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.326844870 a.u. after 1 cycles + Convg = 0.2621D-07 1 Fock formations. + S**2 = 1.7478 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7478 S= 0.9134 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7478, after 0.7679 + Leave Link 508 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.20423095D+00-1.82657555D-01 5.07414550D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.005340802 0.007234097 0.009896069 + 2 8 0.000993595 -0.007216566 0.013000099 + 3 1 -0.006182958 -0.005175192 -0.010080456 + 4 1 -0.000061289 0.005136013 -0.012829334 + 5 7 -0.000151380 0.000057946 0.000057856 + 6 1 0.000061230 -0.000036298 -0.000044234 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013000099 RMS 0.006491427 + Leave Link 716 at Thu Jul 27 13:04:26 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024600596 RMS 0.007125218 + Search for a saddle point. + Step number 2 out of a maximum of 22 on scan point 6 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38895 + R2 0.00829 0.39467 + R3 0.03701 -0.00376 0.36062 + R4 -0.01622 0.00018 0.01617 0.01841 + R5 -0.00463 0.00019 0.00283 -0.00450 0.39484 + A1 0.09049 0.00785 0.00445 0.00161 0.00050 + A2 0.06884 0.00340 0.00537 0.00545 0.00106 + A3 0.00103 0.00001 0.00793 0.00636 -0.00315 + A4 -0.00133 0.00002 -0.00108 -0.00592 0.00198 + D1 0.01128 -0.00172 -0.00945 -0.00009 -0.00010 + D2 -0.00008 -0.00022 -0.00079 0.00153 -0.00030 + D3 0.00005 -0.00015 -0.00111 0.00029 0.00005 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19319 + A3 0.00018 0.00302 0.02020 + A4 -0.00063 -0.00108 -0.00763 0.00402 + D1 -0.00546 -0.00964 0.00059 -0.00050 0.03645 + D2 -0.00008 0.00080 0.00136 -0.00050 -0.00091 + D3 -0.00017 -0.00050 -0.00030 0.00016 -0.00095 + D2 D3 + D2 0.00032 + D3 -0.00002 0.00004 + ITU= 0 0 + Eigenvalues --- -0.00020 0.00008 0.00047 0.01200 0.02805 + Eigenvalues --- 0.17197 0.22939 0.35078 0.39471 0.39515 + Eigenvalues --- 0.472571000.00000 + Eigenvectors required to have negative eigenvalues: + A4 D2 D3 R4 A3 + 1 0.57210 -0.55771 -0.53454 0.20050 0.18766 + R3 R1 A2 A1 R2 + 1 -0.01551 0.01363 -0.00832 -0.00381 -0.00094 + RFO step: Lambda0=1.984913499D-07 Lambda=-1.01356670D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.817 + Iteration 1 RMS(Cart)= 0.01653374 RMS(Int)= 0.00475811 + Iteration 2 RMS(Cart)= 0.00581425 RMS(Int)= 0.00037673 + Iteration 3 RMS(Cart)= 0.00010895 RMS(Int)= 0.00000056 + Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60013 0.00164 0.00000 0.00369 0.00369 2.60381 + R2 1.94958 0.00041 0.00000 0.00072 0.00072 1.95029 + R3 1.83904 0.00025 0.00000 -0.00057 -0.00057 1.83847 + R4 3.69722 -0.00004 0.00000 0.01407 0.01407 3.71129 + R5 1.96269 0.00000 0.00000 0.00006 0.00006 1.96274 + A1 1.77769 0.00091 0.00000 0.00143 0.00143 1.77912 + A2 1.82675 0.00054 0.00000 0.00078 0.00078 1.82753 + A3 3.05835 -0.00005 0.00000 0.01502 0.01502 3.07337 + A4 3.05925 0.00002 0.00000 0.04455 0.04455 3.10380 + D1 -2.22658 -0.02460 0.00000 0.00000 0.00000 -2.22658 + D2 1.02377 0.00000 0.00000 -0.05447 -0.05447 0.96931 + D3 0.75450 0.00001 0.00000 0.06720 0.06720 0.82170 + Item Value Threshold Converged? + Maximum Force 0.001636 0.000450 NO + RMS Force 0.000606 0.000300 NO + Maximum Displacement 0.034048 0.001800 NO + RMS Displacement 0.022427 0.001200 NO + Predicted change in Energy=-4.850916D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.885048 -1.578154 -0.112104 + 2 8 0 -0.707839 -2.214770 -0.439897 + 3 1 0 -2.355408 -2.286889 0.472349 + 4 1 0 -0.009138 -1.583953 -0.194180 + 5 7 0 1.349688 -0.308534 0.425439 + 6 1 0 2.073956 0.343453 0.784771 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.377879 0.000000 + 3 H 1.032051 1.884643 0.000000 + 4 H 1.877714 0.972878 2.538379 0.000000 + 5 N 3.516305 2.935295 4.200455 1.963931 0.000000 + 6 H 4.491177 3.972745 5.160966 3.002085 1.038639 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.17D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.401332 -0.561576 -0.110904 + 2 8 0 0.752066 0.648893 -0.002411 + 3 1 0 2.037021 -0.536408 0.701742 + 4 1 0 -0.194262 0.425253 -0.033070 + 5 7 0 -2.083685 -0.108971 0.008275 + 6 1 0 -3.082809 -0.386157 0.069025 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.1545786 4.5221095 4.1063587 + Leave Link 202 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 59.8485304733 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000951 -0.000081 -0.000203 Ang= 0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7479 S= 0.9135 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.270673973549 + Leave Link 401 at Thu Jul 27 13:04:27 2023, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.326476761778 + DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326476761778 IErMin= 1 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.722 Goal= None Shift= 0.000 + Gap= 0.732 Goal= None Shift= 0.000 + GapD= 0.722 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.41D-04 MaxDP=3.93D-03 OVMax= 1.14D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -186.326806082073 Delta-E= -0.000329320295 Rises=F Damp=F + DIIS: error= 7.30D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326806082073 IErMin= 2 ErrMin= 7.30D-04 + ErrMax= 7.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 + Coeff-Com: -0.100D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.997D-01 0.110D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.47D-05 MaxDP=1.12D-03 DE=-3.29D-04 OVMax= 5.30D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.326839893626 Delta-E= -0.000033811553 Rises=F Damp=F + DIIS: error= 1.73D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326839893626 IErMin= 3 ErrMin= 1.73D-04 + ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 3.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 + Coeff-Com: -0.309D-01 0.101D+00 0.930D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.308D-01 0.101D+00 0.930D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=4.01D-04 DE=-3.38D-05 OVMax= 2.21D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.326844072304 Delta-E= -0.000004178678 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326844072304 IErMin= 4 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 7.02D-06 + IDIUse=3 WtCom= 4.47D-01 WtEn= 5.53D-01 + Coeff-Com: 0.400D-02-0.220D+00 0.646D+00 0.570D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.179D-02-0.983D-01 0.289D+00 0.808D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.63D-05 MaxDP=4.64D-04 DE=-4.18D-06 OVMax= 1.27D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -186.326844614220 Delta-E= -0.000000541916 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326844614220 IErMin= 4 ErrMin= 1.53D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 7.02D-06 + IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 + Coeff-Com: 0.105D-01-0.173D+00 0.612D-01 0.646D+00 0.456D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.437D+00 0.563D+00 + Coeff: 0.434D-02-0.716D-01 0.253D-01 0.523D+00 0.519D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=2.50D-04 DE=-5.42D-07 OVMax= 8.46D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -186.326846827923 Delta-E= -0.000002213703 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326846827923 IErMin= 6 ErrMin= 5.11D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 7.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-02-0.395D-01-0.121D+00 0.131D+00 0.331D+00 0.695D+00 + Coeff: 0.341D-02-0.395D-01-0.121D+00 0.131D+00 0.331D+00 0.695D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.84D-06 MaxDP=7.88D-05 DE=-2.21D-06 OVMax= 4.32D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -186.326849202364 Delta-E= -0.000002374441 Rises=F Damp=F + DIIS: error= 4.77D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326849202364 IErMin= 1 ErrMin= 4.77D-06 + ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.84D-06 MaxDP=7.88D-05 DE=-2.37D-06 OVMax= 8.11D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.326849207825 Delta-E= -0.000000005461 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326849207825 IErMin= 1 ErrMin= 4.77D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-09 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D+00 0.514D+00 + Coeff: 0.486D+00 0.514D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=9.63D-06 DE=-5.46D-09 OVMax= 3.69D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.326849210394 Delta-E= -0.000000002569 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326849210394 IErMin= 3 ErrMin= 3.28D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 9.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01 0.243D+00 0.775D+00 + Coeff: -0.180D-01 0.243D+00 0.775D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.11D-07 MaxDP=6.17D-06 DE=-2.57D-09 OVMax= 3.26D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.326849212026 Delta-E= -0.000000001632 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326849212026 IErMin= 4 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D+00-0.379D-01 0.524D+00 0.726D+00 + Coeff: -0.212D+00-0.379D-01 0.524D+00 0.726D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.22D-07 MaxDP=7.81D-06 DE=-1.63D-09 OVMax= 3.86D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.326849213498 Delta-E= -0.000000001472 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326849213498 IErMin= 5 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.557D-01-0.398D-01 0.106D-01 0.253D+00 0.832D+00 + Coeff: -0.557D-01-0.398D-01 0.106D-01 0.253D+00 0.832D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=6.99D-06 DE=-1.47D-09 OVMax= 3.47D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.326849214527 Delta-E= -0.000000001029 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326849214527 IErMin= 5 ErrMin= 3.19D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 3.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-01-0.355D-02-0.846D-01-0.473D-01 0.983D-01 0.102D+01 + Coeff: 0.149D-01-0.355D-02-0.846D-01-0.473D-01 0.983D-01 0.102D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.16D-07 MaxDP=8.34D-06 DE=-1.03D-09 OVMax= 4.15D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.326849215710 Delta-E= -0.000000001182 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326849215710 IErMin= 5 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-02 0.255D-02-0.123D-01-0.312D-01-0.124D+00 0.325D+00 + Coeff-Com: 0.838D+00 + Coeff: 0.229D-02 0.255D-02-0.123D-01-0.312D-01-0.124D+00 0.325D+00 + Coeff: 0.838D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=7.08D-06 DE=-1.18D-09 OVMax= 3.49D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.326849216697 Delta-E= -0.000000000987 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326849216697 IErMin= 5 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.596D-01-0.144D-01 0.159D+00 0.189D+00 0.126D+00-0.130D+01 + Coeff-Com: -0.738D+00 0.263D+01 + Coeff: -0.596D-01-0.144D-01 0.159D+00 0.189D+00 0.126D+00-0.130D+01 + Coeff: -0.738D+00 0.263D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=2.10D-05 DE=-9.87D-10 OVMax= 1.05D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.326849219662 Delta-E= -0.000000002965 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326849219662 IErMin= 9 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 2.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.467D-01-0.414D-01 0.636D-01 0.190D+00 0.566D+00-0.653D+00 + Coeff-Com: -0.263D+01-0.203D+01 0.558D+01 + Coeff: -0.467D-01-0.414D-01 0.636D-01 0.190D+00 0.566D+00-0.653D+00 + Coeff: -0.263D+01-0.203D+01 0.558D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=1.15D-04 DE=-2.97D-09 OVMax= 5.75D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.326849235721 Delta-E= -0.000000016059 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326849235721 IErMin=10 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-01-0.347D-01-0.310D+00-0.119D+00 0.698D+00 0.223D+01 + Coeff-Com: -0.187D+01-0.852D+01 0.476D+01 0.410D+01 + Coeff: 0.626D-01-0.347D-01-0.310D+00-0.119D+00 0.698D+00 0.223D+01 + Coeff: -0.187D+01-0.852D+01 0.476D+01 0.410D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=5.04D-04 DE=-1.61D-08 OVMax= 2.52D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.326849303639 Delta-E= -0.000000067918 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326849303639 IErMin=11 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.872D-02-0.765D-02-0.268D-01 0.162D-01 0.133D+00-0.630D+00 + Coeff-Com: 0.132D+01 0.818D+00-0.252D+01-0.568D+00 0.246D+01 + Coeff: 0.872D-02-0.765D-02-0.268D-01 0.162D-01 0.133D+00-0.630D+00 + Coeff: 0.132D+01 0.818D+00-0.252D+01-0.568D+00 0.246D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.97D-05 MaxDP=8.07D-04 DE=-6.79D-08 OVMax= 4.03D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.326849403441 Delta-E= -0.000000099803 Rises=F Damp=F + DIIS: error= 2.64D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326849403441 IErMin=12 ErrMin= 2.64D-06 + ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 10.54 CofMax= 10.00 Det=-2.61D-14 + Inversion failed. Reducing to 11 matrices. + Coeff-Com: 0.247D-01 0.851D-01-0.107D-02-0.309D+00-0.180D+01 0.321D+01 + Coeff-Com: 0.756D+01-0.917D+01-0.305D+01 0.528D+01-0.837D+00 + Coeff: 0.247D-01 0.851D-01-0.107D-02-0.309D+00-0.180D+01 0.321D+01 + Coeff: 0.756D+01-0.917D+01-0.305D+01 0.528D+01-0.837D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.54D-06 MaxDP=1.34D-04 DE=-9.98D-08 OVMax= 6.64D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.326849418802 Delta-E= -0.000000015361 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 13 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326849418802 IErMin=12 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 12 BigCof= 18.80 CofMax= 10.00 Det=-4.44D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 19.14 CofMax= 10.00 Det=-1.60D-13 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 18.10 CofMax= 10.00 Det=-1.62D-13 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 18.10 CofMax= 10.00 Det=-2.21D-13 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 17.75 CofMax= 10.00 Det=-1.80D-13 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 17.69 CofMax= 10.00 Det=-2.44D-13 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.02 CofMax= 10.00 Det=-4.31D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.11 CofMax= 10.00 Det=-6.78D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 17.17 CofMax= 10.00 Det=-6.78D-13 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 17.61 CofMax= 10.00 Det=-7.06D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.204D+01-0.104D+01 + Coeff: 0.204D+01-0.104D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=2.67D-04 DE=-1.54D-08 OVMax= 1.32D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.326849387854 Delta-E= 0.000000030948 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.326849418802 IErMin= 2 ErrMin= 2.59D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D+00 0.186D+00 0.118D+01 + Coeff: -0.362D+00 0.186D+00 0.118D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.55D-07 MaxDP=7.22D-06 DE= 3.09D-08 OVMax= 3.61D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.326849388715 Delta-E= -0.000000000861 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 15 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= -186.326849418802 IErMin= 2 ErrMin= 2.59D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D+01 0.901D+00 0.249D+00 0.148D+01 + Coeff: -0.163D+01 0.901D+00 0.249D+00 0.148D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=3.28D-05 DE=-8.61D-10 OVMax= 1.64D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.326849392622 Delta-E= -0.000000003907 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 16 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= -186.326849418802 IErMin= 2 ErrMin= 2.59D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01 0.923D-01-0.126D+01 0.211D+00 0.191D+01 + Coeff: 0.428D-01 0.923D-01-0.126D+01 0.211D+00 0.191D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=7.39D-05 DE=-3.91D-09 OVMax= 3.69D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -186.326849401340 Delta-E= -0.000000008719 Rises=F Damp=F + DIIS: error= 2.66D-06 at cycle 17 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -186.326849418802 IErMin= 2 ErrMin= 2.59D-06 + ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.875D+01-0.449D+01-0.431D+01-0.709D+01 0.443D+01 0.372D+01 + Coeff: 0.875D+01-0.449D+01-0.431D+01-0.709D+01 0.443D+01 0.372D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.00D-05 MaxDP=4.07D-04 DE=-8.72D-09 OVMax= 2.03D-03 + + Cycle 24 Pass 1 IDiag 1: + E= -186.326849447687 Delta-E= -0.000000046347 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 18 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326849447687 IErMin= 7 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 35.16 CofMax= 10.00 Det=-4.55D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 19.49 CofMax= 10.00 Det=-8.69D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.105D+00-0.897D-01-0.112D+01 0.158D+01 0.736D+00 + Coeff: -0.105D+00-0.897D-01-0.112D+01 0.158D+01 0.736D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=3.49D-05 DE=-4.63D-08 OVMax= 1.72D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.326849443879 Delta-E= 0.000000003808 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -186.326849447687 IErMin= 5 ErrMin= 2.50D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 19.51 CofMax= 10.00 Det=-3.27D-13 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.164D+01 0.746D+00-0.478D+00 0.954D+00 0.142D+01 + Coeff: -0.164D+01 0.746D+00-0.478D+00 0.954D+00 0.142D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.12D-05 MaxDP=6.34D-04 DE= 3.81D-09 OVMax= 3.16D-03 + + Cycle 26 Pass 1 IDiag 1: + E= -186.326849510998 Delta-E= -0.000000067119 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 20 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326849510998 IErMin= 6 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+01-0.326D+01-0.800D+01 0.179D+01 0.332D+01 0.293D+01 + Coeff: 0.422D+01-0.326D+01-0.800D+01 0.179D+01 0.332D+01 0.293D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.71D-04 MaxDP=3.51D-03 DE=-6.71D-08 OVMax= 1.74D-02 + + Cycle 27 Pass 1 IDiag 1: + E= -186.326849758735 Delta-E= -0.000000247737 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 21 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326849758735 IErMin= 6 ErrMin= 2.28D-06 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.645D+00-0.186D-01-0.894D+01 0.238D+01 0.379D+01 0.336D+01 + Coeff-Com: -0.207D+00 + Coeff: 0.645D+00-0.186D-01-0.894D+01 0.238D+01 0.379D+01 0.336D+01 + Coeff: -0.207D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.46D-04 DE=-2.48D-07 OVMax= 1.69D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.326849768703 Delta-E= -0.000000009969 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326849768703 IErMin= 6 ErrMin= 2.28D-06 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.706D+01-0.512D+01-0.441D+01-0.209D+00 0.811D+00 0.122D+01 + Coeff-Com: 0.539D+01-0.374D+01 + Coeff: 0.706D+01-0.512D+01-0.441D+01-0.209D+00 0.811D+00 0.122D+01 + Coeff: 0.539D+01-0.374D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=2.09D-03 DE=-9.97D-09 OVMax= 1.04D-02 + + Cycle 29 Pass 1 IDiag 1: + E= -186.326849811303 Delta-E= -0.000000042599 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 23 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326849811303 IErMin= 6 ErrMin= 2.28D-06 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+01-0.104D+01-0.156D+01-0.821D-01 0.342D+00 0.487D+00 + Coeff-Com: 0.469D+01-0.409D+01 0.693D+00 + Coeff: 0.157D+01-0.104D+01-0.156D+01-0.821D-01 0.342D+00 0.487D+00 + Coeff: 0.469D+01-0.409D+01 0.693D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=3.74D-04 DE=-4.26D-08 OVMax= 1.79D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.326849816591 Delta-E= -0.000000005289 Rises=F Damp=F + DIIS: error= 9.10D-06 at cycle 24 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326849816591 IErMin= 6 ErrMin= 2.28D-06 + ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D+01 0.408D+01 0.106D+01 0.122D+00-0.630D-01-0.144D+00 + Coeff-Com: -0.356D+00-0.248D+00-0.429D+00 0.190D+01 + Coeff: -0.492D+01 0.408D+01 0.106D+01 0.122D+00-0.630D-01-0.144D+00 + Coeff: -0.356D+00-0.248D+00-0.429D+00 0.190D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=5.41D-04 DE=-5.29D-09 OVMax= 2.67D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.326849820979 Delta-E= -0.000000004388 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 25 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326849820979 IErMin=11 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.936D+00 0.714D+00 0.531D+00-0.653D-01-0.106D+00-0.108D+00 + Coeff-Com: -0.498D+00 0.365D+00-0.226D+00 0.276D+00 0.105D+01 + Coeff: -0.936D+00 0.714D+00 0.531D+00-0.653D-01-0.106D+00-0.108D+00 + Coeff: -0.498D+00 0.365D+00-0.226D+00 0.276D+00 0.105D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.61D-06 MaxDP=7.60D-05 DE=-4.39D-09 OVMax= 3.66D-04 + + Cycle 32 Pass 1 IDiag 1: + E= -186.326849821068 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 9.82D-07 at cycle 26 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326849821068 IErMin=12 ErrMin= 9.82D-07 + ErrMax= 9.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D+00-0.567D+00-0.315D-01-0.368D-01-0.259D-01-0.297D-02 + Coeff-Com: -0.216D-01 0.963D-01 0.130D+00-0.369D+00 0.116D+00 0.106D+01 + Coeff: 0.653D+00-0.567D+00-0.315D-01-0.368D-01-0.259D-01-0.297D-02 + Coeff: -0.216D-01 0.963D-01 0.130D+00-0.369D+00 0.116D+00 0.106D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=4.74D-06 DE=-8.86D-11 OVMax= 2.36D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.326849821 A.U. after 33 cycles + NFock= 32 Conv=0.23D-06 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7494 S= 0.9140 + = 0.00000000000 + KE= 1.859158884678D+02 PE=-5.586506352816D+02 EE= 1.265593665194D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7494, after 0.7679 + Leave Link 502 at Thu Jul 27 13:04:30 2023, MaxMem= 1879048192 cpu: 23.2 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.326849821068 Grad=5.573D-06 Max rot= 0.0002 deg. + QCNR: CnvC1=5.57D-11 CnvC2=5.57D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=1.14D-07 Max=2.19D-06 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=9.74D-08 Max=2.33D-06 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-08 Max=3.18D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=6.45D-09 Max=7.09D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=3.13D-09 Max=3.99D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.06D-09 Max=3.96D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-09 Max=3.32D-08 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-10 Max=1.96D-08 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=4.98D-10 Max=6.39D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-10 Max=3.36D-09 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=4.03D-11 Max=8.45D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=9.52D-12 Max=1.15D-10 NDo= 1 + Linear equations converged to 5.573D-11 5.573D-10 after 11 iterations. + Angle between quadratic step and gradient= 65.91 degrees. + ILin= 1 X=0.000D+00 Y=-1.863268498211D+02 DE= 0.00D+00 F= -3.50D-11 + ILin= 2 X=1.000D+00 Y=-1.863268498211D+02 DE=-1.75D-11 + Iteration 2 EE= -186.326849821085 Delta-E= -0.000000000018 Grad=1.552D-07 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.326849821 a.u. after 2 cycles + Convg = 0.1552D-06 13 Fock formations. + S**2 = 1.7494 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7494 S= 0.9140 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7494, after 0.7679 + Leave Link 508 at Thu Jul 27 13:04:32 2023, MaxMem= 1879048192 cpu: 12.7 elap: 1.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:32 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:32 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.20452897D+00-1.82700046D-01 4.82840170D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.006166830 0.006712668 0.009840606 + 2 8 -0.000257010 -0.007337238 0.013107272 + 3 1 -0.005696201 -0.004928203 -0.010385248 + 4 1 -0.000085797 0.005561031 -0.012561709 + 5 7 -0.000175205 0.000015949 0.000049365 + 6 1 0.000047384 -0.000024208 -0.000050286 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013107272 RMS 0.006493518 + Leave Link 716 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024478158 RMS 0.007067649 + Search for a saddle point. + Step number 3 out of a maximum of 22 on scan point 6 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38895 + R2 0.00829 0.39467 + R3 0.03693 -0.00378 0.36064 + R4 -0.01618 0.00015 0.01587 0.01863 + R5 -0.00463 0.00019 0.00282 -0.00450 0.39484 + A1 0.09048 0.00785 0.00442 0.00159 0.00050 + A2 0.06883 0.00339 0.00535 0.00542 0.00106 + A3 0.00106 -0.00002 0.00761 0.00655 -0.00315 + A4 -0.00132 -0.00008 -0.00206 -0.00559 0.00198 + D1 0.01123 -0.00173 -0.00945 -0.00025 -0.00010 + D2 -0.00010 -0.00012 0.00015 0.00119 -0.00030 + D3 0.00010 -0.00035 -0.00295 0.00098 0.00005 + A1 A2 A3 A4 D1 + A1 0.27968 + A2 0.02679 0.19319 + A3 0.00015 0.00298 0.02036 + A4 -0.00076 -0.00122 -0.00744 0.00371 + D1 -0.00547 -0.00965 0.00042 -0.00104 0.03645 + D2 0.00004 0.00092 0.00115 -0.00032 -0.00040 + D3 -0.00040 -0.00074 0.00014 -0.00014 -0.00194 + D2 D3 + D2 0.00026 + D3 0.00005 0.00001 + ITU= 0 0 0 + Eigenvalues --- -0.00021 0.00001 0.00048 0.01204 0.02807 + Eigenvalues --- 0.17197 0.22939 0.35082 0.39471 0.39515 + Eigenvalues --- 0.472521000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 D2 R4 A3 + 1 0.77556 -0.45534 0.37339 -0.17707 -0.14112 + R3 R1 A2 A1 R2 + 1 0.01547 -0.01259 0.00896 0.00384 0.00103 + RFO step: Lambda0=6.272394739D-07 Lambda=-4.73204437D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.241 + New curvilinear step failed, DQL= 3.00D+00 SP=-4.64D-01. + ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 2.94D+00 SP=-4.66D-01. + ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 1.81D-01 SP=-3.71D-02. + ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Iteration 1 RMS(Cart)= 0.01416880 RMS(Int)= 0.00571487 + Iteration 2 RMS(Cart)= 0.00102193 RMS(Int)= 0.00098474 + Iteration 3 RMS(Cart)= 0.00046849 RMS(Int)= 0.00007137 + Iteration 4 RMS(Cart)= 0.00009475 RMS(Int)= 0.00000172 + Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 4 IFail=0 DXMaxC= 2.49D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60381 0.00029 0.00000 0.00054 0.00038 2.60419 + R2 1.95029 0.00010 0.00000 0.00008 0.00005 1.95035 + R3 1.83847 0.00027 0.00000 0.00009 0.00006 1.83854 + R4 3.71129 -0.00009 0.00000 0.00893 0.00625 3.71755 + R5 1.96274 0.00000 0.00000 -0.00005 -0.00004 1.96271 + A1 1.77912 0.00020 0.00000 0.00011 0.00008 1.77919 + A2 1.82753 0.00013 0.00000 0.00029 0.00020 1.82773 + A3 3.07337 -0.00006 0.00000 0.01677 0.01174 3.08511 + A4 3.10380 0.00004 0.00000 0.04531 0.03172 3.13552 + D1 -2.22658 -0.02448 0.00000 0.00000 0.00000 -2.22658 + D2 0.96931 -0.00001 0.00000 -0.07655 -0.05358 0.91572 + D3 0.82170 0.00001 0.00000 0.05164 0.03615 0.85785 + Item Value Threshold Converged? + Maximum Force 0.000293 0.000450 YES + RMS Force 0.000148 0.000300 YES + Maximum Displacement 0.024851 0.001800 NO + RMS Displacement 0.015702 0.001200 NO + Predicted change in Energy=-6.473359D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.887466 -1.577175 -0.108296 + 2 8 0 -0.710007 -2.210195 -0.442922 + 3 1 0 -2.360685 -2.294611 0.463137 + 4 1 0 -0.010996 -1.584601 -0.184909 + 5 7 0 1.356287 -0.314612 0.437748 + 6 1 0 2.079078 0.352346 0.771621 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.378079 0.000000 + 3 H 1.032079 1.884889 0.000000 + 4 H 1.878049 0.972911 2.538724 0.000000 + 5 N 3.523374 2.939113 4.211523 1.967241 0.000000 + 6 H 4.497864 3.977528 5.178131 3.005848 1.038620 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.99D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.404267 -0.561521 -0.109695 + 2 8 0 0.752326 0.648064 -0.004931 + 3 1 0 2.046679 -0.528453 0.697399 + 4 1 0 -0.193650 0.421696 -0.025969 + 5 7 0 -2.087685 -0.108494 0.013592 + 6 1 0 -3.087716 -0.387655 0.040740 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.2902252 4.5053221 4.0931910 + Leave Link 202 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 59.8080875112 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000819 -0.000062 -0.000147 Ang= 0.10 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7495 S= 0.9140 + Generating alternative initial guess. + ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -186.270566887961 + Leave Link 401 at Thu Jul 27 13:04:33 2023, MaxMem= 1879048192 cpu: 1.8 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -186.326656274761 + DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326656274761 IErMin= 1 ErrMin= 1.57D-03 + ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 3.45D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.722 Goal= None Shift= 0.000 + Gap= 0.733 Goal= None Shift= 0.000 + GapD= 0.722 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.74D-04 MaxDP=2.76D-03 OVMax= 7.97D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -186.326826474270 Delta-E= -0.000170199509 Rises=F Damp=F + DIIS: error= 4.93D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326826474270 IErMin= 2 ErrMin= 4.93D-04 + ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 3.45D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 + Coeff-Com: -0.104D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.103D+00 0.110D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.27D-05 MaxDP=8.04D-04 DE=-1.70D-04 OVMax= 3.75D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -186.326844184490 Delta-E= -0.000017710220 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326844184490 IErMin= 3 ErrMin= 1.23D-04 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.65D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 + Coeff-Com: -0.622D-02-0.175D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.621D-02-0.175D+00 0.118D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=3.56D-04 DE=-1.77D-05 OVMax= 1.89D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -186.326847084172 Delta-E= -0.000002899682 Rises=F Damp=F + DIIS: error= 5.86D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326847084172 IErMin= 4 ErrMin= 5.86D-05 + ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 2.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-01-0.237D+00 0.402D+00 0.822D+00 + Coeff: 0.128D-01-0.237D+00 0.402D+00 0.822D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=1.33D-04 DE=-2.90D-06 OVMax= 7.21D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -186.326847530944 Delta-E= -0.000000446773 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326847530944 IErMin= 5 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 7.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.702D-02-0.100D+00 0.621D-01 0.373D+00 0.658D+00 + Coeff: 0.702D-02-0.100D+00 0.621D-01 0.373D+00 0.658D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=4.09D-05 DE=-4.47D-07 OVMax= 2.19D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -186.326850107000 Delta-E= -0.000002576055 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326850107000 IErMin= 1 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=4.09D-05 DE=-2.58D-06 OVMax= 1.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -186.326850091641 Delta-E= 0.000000015359 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -186.326850107000 IErMin= 1 ErrMin= 1.23D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D+00 0.346D+00 + Coeff: 0.654D+00 0.346D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=2.38D-05 DE= 1.54D-08 OVMax= 7.73D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -186.326850122389 Delta-E= -0.000000030749 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326850122389 IErMin= 3 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 5.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D+00-0.119D+00 0.152D+01 + Coeff: -0.403D+00-0.119D+00 0.152D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.00D-07 MaxDP=8.53D-06 DE=-3.07D-08 OVMax= 7.48D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -186.326850124670 Delta-E= -0.000000002281 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326850124670 IErMin= 4 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D+00-0.450D-01 0.362D+00 0.824D+00 + Coeff: -0.141D+00-0.450D-01 0.362D+00 0.824D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.82D-07 MaxDP=4.81D-06 DE=-2.28D-09 OVMax= 2.12D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -186.326850125171 Delta-E= -0.000000000501 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326850125171 IErMin= 5 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-01 0.163D-01-0.247D+00 0.269D+00 0.916D+00 + Coeff: 0.466D-01 0.163D-01-0.247D+00 0.269D+00 0.916D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.81D-07 MaxDP=5.45D-06 DE=-5.01D-10 OVMax= 2.58D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -186.326850125679 Delta-E= -0.000000000508 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850125679 IErMin= 5 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-01 0.114D-01-0.125D+00-0.851D-01 0.227D+00 0.940D+00 + Coeff: 0.319D-01 0.114D-01-0.125D+00-0.851D-01 0.227D+00 0.940D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=5.27D-06 DE=-5.08D-10 OVMax= 2.61D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -186.326850126164 Delta-E= -0.000000000484 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850126164 IErMin= 5 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-02-0.516D-03 0.229D-01-0.574D-01-0.953D-01 0.208D+00 + Coeff-Com: 0.926D+00 + Coeff: -0.353D-02-0.516D-03 0.229D-01-0.574D-01-0.953D-01 0.208D+00 + Coeff: 0.926D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=4.85D-06 DE=-4.84D-10 OVMax= 2.41D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -186.326850126605 Delta-E= -0.000000000441 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850126605 IErMin= 5 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-01-0.485D-02 0.577D-01 0.699D-02-0.112D+00-0.205D+00 + Coeff-Com: 0.265D+00 0.101D+01 + Coeff: -0.143D-01-0.485D-02 0.577D-01 0.699D-02-0.112D+00-0.205D+00 + Coeff: 0.265D+00 0.101D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=5.96D-06 DE=-4.41D-10 OVMax= 2.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.326850127144 Delta-E= -0.000000000539 Rises=F Damp=F + DIIS: error= 2.06D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326850127144 IErMin= 9 ErrMin= 2.06D-06 + ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-02 0.171D-03-0.468D-01 0.101D+00 0.189D+00-0.270D+00 + Coeff-Com: -0.174D+01-0.720D+00 0.349D+01 + Coeff: 0.551D-02 0.171D-03-0.468D-01 0.101D+00 0.189D+00-0.270D+00 + Coeff: -0.174D+01-0.720D+00 0.349D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=2.67D-05 DE=-5.39D-10 OVMax= 1.32D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.326850129557 Delta-E= -0.000000002413 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326850129557 IErMin=10 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-01 0.729D-02-0.883D-01-0.361D-02 0.176D+00 0.408D+00 + Coeff-Com: 0.194D+00-0.178D+01-0.165D+01 0.371D+01 + Coeff: 0.207D-01 0.729D-02-0.883D-01-0.361D-02 0.176D+00 0.408D+00 + Coeff: 0.194D+00-0.178D+01-0.165D+01 0.371D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.75D-06 MaxDP=7.67D-05 DE=-2.41D-09 OVMax= 3.81D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.326850136444 Delta-E= -0.000000006887 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326850136444 IErMin=11 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 11 BigCof= 55.12 CofMax= 10.00 Det=-8.58D-15 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 48.65 CofMax= 10.00 Det=-9.57D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 31.03 CofMax= 10.00 Det=-1.88D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 16.05 CofMax= 10.00 Det=-3.15D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 13.02 CofMax= 10.00 Det=-4.23D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 12.26 CofMax= 10.00 Det=-4.63D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 12.06 CofMax= 10.00 Det=-4.75D-14 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.767D+00-0.499D+01-0.149D+01 0.671D+01 + Coeff: 0.767D+00-0.499D+01-0.149D+01 0.671D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.69D-05 MaxDP=5.51D-04 DE=-6.89D-09 OVMax= 2.73D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.326850183384 Delta-E= -0.000000046940 Rises=F Damp=F + DIIS: error= 1.85D-06 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326850183384 IErMin= 5 ErrMin= 1.85D-06 + ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D+01-0.655D+01-0.604D+01 0.832D+01 0.101D+01 + Coeff: 0.427D+01-0.655D+01-0.604D+01 0.832D+01 0.101D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.35D-05 MaxDP=6.86D-04 DE=-4.69D-08 OVMax= 3.40D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -186.326850235735 Delta-E= -0.000000052351 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850235735 IErMin= 6 ErrMin= 1.63D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D+01-0.660D+01-0.623D+01 0.852D+01 0.106D+01-0.324D-01 + Coeff: 0.429D+01-0.660D+01-0.623D+01 0.852D+01 0.106D+01-0.324D-01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=3.38D-06 DE=-5.24D-08 OVMax= 1.66D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -186.326850235972 Delta-E= -0.000000000237 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850235972 IErMin= 7 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 28.96 CofMax= 10.00 Det=-1.11D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 30.52 CofMax= 10.00 Det=-1.42D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 27.77 CofMax= 10.00 Det=-1.45D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 31.85 CofMax= 10.00 Det=-1.57D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 22.18 CofMax= 10.00 Det=-1.83D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 17.82 CofMax= 10.00 Det=-2.03D-13 + Coeff-Com: 0.178D+02-0.168D+02 + Coeff: 0.178D+02-0.168D+02 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=5.71D-05 DE=-2.37D-10 OVMax= 2.78D-04 + + Cycle 20 Pass 1 IDiag 1: + E= -186.326850231970 Delta-E= 0.000000004002 Rises=F Damp=F + DIIS: error= 1.65D-06 at cycle 15 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -186.326850235972 IErMin= 2 ErrMin= 1.62D-06 + ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 14.04 CofMax= 10.00 Det=-1.81D-13 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.290D+00 0.710D+00 + Coeff: 0.290D+00 0.710D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.71D-07 MaxDP=1.98D-05 DE= 4.00D-09 OVMax= 9.84D-05 + + Cycle 21 Pass 1 IDiag 1: + E= -186.326850233387 Delta-E= -0.000000001417 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 16 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= -186.326850235972 IErMin= 1 ErrMin= 1.62D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-02 0.615D+00 0.382D+00 + Coeff: 0.294D-02 0.615D+00 0.382D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.18D-07 MaxDP=8.49D-06 DE=-1.42D-09 OVMax= 4.22D-05 + + Cycle 22 Pass 1 IDiag 1: + E= -186.326850232796 Delta-E= 0.000000000591 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 17 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= -186.326850235972 IErMin= 1 ErrMin= 1.62D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-01 0.248D+00 0.154D+00 0.620D+00 + Coeff: -0.215D-01 0.248D+00 0.154D+00 0.620D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.52D-08 MaxDP=1.16D-06 DE= 5.91D-10 OVMax= 5.59D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -186.326850232877 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 18 NSaved= 5. + NSaved= 5 IEnMin= 1 EnMin= -186.326850235972 IErMin= 1 ErrMin= 1.62D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 7.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-01-0.348D+00-0.194D+00-0.402D+00 0.191D+01 + Coeff: 0.299D-01-0.348D+00-0.194D+00-0.402D+00 0.191D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=8.21D-06 DE=-8.14D-11 OVMax= 4.08D-05 + + Cycle 24 Pass 1 IDiag 1: + E= -186.326850233470 Delta-E= -0.000000000593 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 19 NSaved= 6. + NSaved= 6 IEnMin= 1 EnMin= -186.326850235972 IErMin= 1 ErrMin= 1.62D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 7.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.898D+00-0.507D+00-0.176D+01 0.178D+01 0.227D+01 + Coeff: 0.114D+00-0.898D+00-0.507D+00-0.176D+01 0.178D+01 0.227D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=2.84D-05 DE=-5.93D-10 OVMax= 1.41D-04 + + Cycle 25 Pass 1 IDiag 1: + E= -186.326850235508 Delta-E= -0.000000002039 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 20 NSaved= 7. + NSaved= 7 IEnMin= 1 EnMin= -186.326850235972 IErMin= 1 ErrMin= 1.62D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 7.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-01 0.697D+00 0.389D+00 0.864D+00-0.411D+01-0.560D+00 + Coeff-Com: 0.375D+01 + Coeff: -0.358D-01 0.697D+00 0.389D+00 0.864D+00-0.411D+01-0.560D+00 + Coeff: 0.375D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.47D-06 MaxDP=9.14D-05 DE=-2.04D-09 OVMax= 4.54D-04 + + Cycle 26 Pass 1 IDiag 1: + E= -186.326850241990 Delta-E= -0.000000006482 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 21 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850241990 IErMin= 8 ErrMin= 1.60D-06 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 7.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 27.87 CofMax= 10.00 Det=-1.75D-14 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.512D-01-0.861D-01 0.120D+01 0.717D+00-0.655D+01 0.856D+00 + Coeff-Com: 0.492D+01 + Coeff: -0.512D-01-0.861D-01 0.120D+01 0.717D+00-0.655D+01 0.856D+00 + Coeff: 0.492D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=4.79D-04 DE=-6.48D-09 OVMax= 2.37D-03 + + Cycle 27 Pass 1 IDiag 1: + E= -186.326850273936 Delta-E= -0.000000031946 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 22 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850273936 IErMin= 8 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-11 BMatP= 7.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 30.85 CofMax= 10.00 Det=-3.62D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 23.76 CofMax= 10.00 Det=-4.32D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.358D+00-0.823D-01 0.903D+00-0.533D+01 0.367D+01 0.219D+01 + Coeff: -0.358D+00-0.823D-01 0.903D+00-0.533D+01 0.367D+01 0.219D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=9.95D-04 DE=-3.19D-08 OVMax= 4.93D-03 + + Cycle 28 Pass 1 IDiag 1: + E= -186.326850329770 Delta-E= -0.000000055834 Rises=F Damp=F + DIIS: error= 1.58D-06 at cycle 23 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850329770 IErMin= 6 ErrMin= 1.44D-06 + ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 6.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 40.27 CofMax= 10.00 Det=-4.00D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 15.82 CofMax= 10.00 Det=-6.53D-14 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: -0.508D+00-0.407D+01 0.390D+01 0.142D+01 0.260D+00 + Coeff: -0.508D+00-0.407D+01 0.390D+01 0.142D+01 0.260D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.95D-07 MaxDP=8.38D-06 DE=-5.58D-08 OVMax= 4.00D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -186.326850330181 Delta-E= -0.000000000412 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 24 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850330181 IErMin= 6 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 6.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+01-0.257D+01 0.361D+01-0.132D+00-0.704D-01 0.122D+01 + Coeff: -0.106D+01-0.257D+01 0.361D+01-0.132D+00-0.704D-01 0.122D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=4.92D-04 DE=-4.12D-10 OVMax= 2.44D-03 + + Cycle 30 Pass 1 IDiag 1: + E= -186.326850352573 Delta-E= -0.000000022392 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 25 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850352573 IErMin= 6 ErrMin= 1.28D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 6.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.959D+01-0.418D+01-0.648D+01-0.350D+01 0.293D+01 + Coeff-Com: 0.400D+01 + Coeff: -0.136D+01 0.959D+01-0.418D+01-0.648D+01-0.350D+01 0.293D+01 + Coeff: 0.400D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.04D-05 MaxDP=1.23D-03 DE=-2.24D-08 OVMax= 6.13D-03 + + Cycle 31 Pass 1 IDiag 1: + E= -186.326850393441 Delta-E= -0.000000040867 Rises=F Damp=F + DIIS: error= 2.25D-06 at cycle 26 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850393441 IErMin= 6 ErrMin= 1.28D-06 + ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 6.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.711D+00 0.542D+01-0.493D+01-0.294D+01-0.146D+01 0.735D+00 + Coeff-Com: 0.261D+01 0.841D+00 + Coeff: 0.711D+00 0.542D+01-0.493D+01-0.294D+01-0.146D+01 0.735D+00 + Coeff: 0.261D+01 0.841D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.95D-05 MaxDP=1.64D-03 DE=-4.09D-08 OVMax= 8.07D-03 + + Cycle 32 Pass 1 IDiag 1: + E= -186.326850413315 Delta-E= -0.000000019874 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 27 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326850413315 IErMin= 6 ErrMin= 1.28D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 6.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D+00 0.523D+01-0.463D+01-0.283D+01-0.146D+01 0.709D+00 + Coeff-Com: 0.247D+01 0.839D+00 0.492D-01 + Coeff: 0.626D+00 0.523D+01-0.463D+01-0.283D+01-0.146D+01 0.709D+00 + Coeff: 0.247D+01 0.839D+00 0.492D-01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=2.28D-05 DE=-1.99D-08 OVMax= 1.10D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UB3LYP) = -186.326850413 A.U. after 33 cycles + NFock= 32 Conv=0.11D-05 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7503 S= 0.9143 + = 0.00000000000 + KE= 1.859155448691D+02 PE=-5.585708123581D+02 EE= 1.265203295644D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7503, after 0.7680 + Leave Link 502 at Thu Jul 27 13:04:36 2023, MaxMem= 1879048192 cpu: 23.4 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14091193. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Tight linear equation convergence will be used. + UB3LYP wavefunction. + Quadratic Convergence SCF Method. + Line search only if initial step raises energy. + Iteration 1 EE= -186.326850413425 Grad=3.026D-05 Max rot= 0.0009 deg. + QCNR: CnvC1=3.03D-10 CnvC2=3.03D-09 + LinEq1: Iter= 0 NonCon= 1 RMS=6.14D-07 Max=1.20D-05 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=5.21D-07 Max=1.23D-05 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=9.67D-08 Max=1.77D-06 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=3.74D-08 Max=3.50D-07 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-08 Max=5.13D-07 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-08 Max=2.80D-07 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.58D-08 Max=2.15D-07 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-08 Max=2.06D-07 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-09 Max=3.60D-08 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-09 Max=2.20D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-10 Max=4.64D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=5.39D-11 Max=6.49D-10 NDo= 1 + Linear equations converged to 3.026D-10 3.026D-09 after 11 iterations. + Angle between quadratic step and gradient= 88.11 degrees. + ILin= 1 X=0.000D+00 Y=-1.863268504134D+02 DE= 0.00D+00 F= -1.12D-09 + ILin= 2 X=1.000D+00 Y=-1.863268504140D+02 DE=-5.57D-10 + Iteration 2 EE= -186.326850413982 Delta-E= -0.000000000557 Grad=1.314D-06 Max rot= 0.0000 deg. + QCNR: CnvC1=1.31D-11 CnvC2=1.31D-10 + LinEq1: Iter= 0 NonCon= 1 RMS=1.91D-08 Max=2.31D-07 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=7.28D-09 Max=1.28D-07 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=7.63D-09 Max=1.20D-07 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=4.71D-09 Max=6.49D-08 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=2.31D-09 Max=3.63D-08 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=9.13D-10 Max=1.14D-08 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-10 Max=9.78D-09 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=3.35D-10 Max=4.46D-09 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-10 Max=2.83D-09 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=6.06D-11 Max=9.68D-10 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-11 Max=3.35D-10 NDo= 1 + LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-12 Max=5.45D-11 NDo= 1 + Linear equations converged to 1.314D-11 1.314D-10 after 11 iterations. + Angle between quadratic step and gradient= 84.75 degrees. + ILin= 1 X=0.000D+00 Y=-1.863268504140D+02 DE= 0.00D+00 F= -1.17D-12 + ILin= 2 X=1.000D+00 Y=-1.863268504140D+02 DE=-4.83D-13 + Iteration 3 EE= -186.326850413982 Delta-E= -0.000000000000 Grad=9.191D-08 Max rot= 0.0000 deg. + Rotation gradient small -- convergence achieved. + SCF Done: E(UB3LYP) = -186.326850414 a.u. after 3 cycles + Convg = 0.9191D-07 25 Fock formations. + S**2 = 1.7503 -V/T = 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7503 S= 0.9143 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7503, after 0.7680 + Leave Link 508 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 23.6 elap: 3.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.20383451D+00-1.81349543D-01 4.65172952D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.006171981 0.006543324 0.009963249 + 2 8 -0.000270726 -0.007465616 0.013025156 + 3 1 -0.005633821 -0.004744360 -0.010493516 + 4 1 -0.000114980 0.005683640 -0.012490376 + 5 7 -0.000210842 -0.000009075 0.000041566 + 6 1 0.000058388 -0.000007913 -0.000046079 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013025156 RMS 0.006490931 + Leave Link 716 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024462434 RMS 0.007062480 + Search for a saddle point. + Step number 4 out of a maximum of 22 on scan point 6 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38895 + R2 0.00829 0.39467 + R3 0.03695 -0.00377 0.36067 + R4 -0.01617 0.00017 0.01598 0.01875 + R5 -0.00463 0.00019 0.00282 -0.00453 0.39484 + A1 0.09048 0.00785 0.00443 0.00162 0.00049 + A2 0.06884 0.00340 0.00536 0.00547 0.00106 + A3 0.00108 0.00001 0.00780 0.00670 -0.00320 + A4 -0.00129 -0.00001 -0.00150 -0.00538 0.00186 + D1 0.01125 -0.00173 -0.00943 -0.00017 -0.00010 + D2 -0.00016 -0.00019 -0.00036 0.00075 -0.00013 + D3 0.00013 -0.00022 -0.00180 0.00119 -0.00012 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19320 + A3 0.00020 0.00305 0.02056 + A4 -0.00063 -0.00102 -0.00721 0.00352 + D1 -0.00546 -0.00964 0.00055 -0.00066 0.03646 + D2 -0.00010 0.00068 0.00071 -0.00010 -0.00079 + D3 -0.00018 -0.00042 0.00044 -0.00020 -0.00121 + D2 D3 + D2 0.00015 + D3 0.00006 0.00005 + ITU= 0 0 0 0 + Eigenvalues --- -0.00018 0.00001 0.00051 0.01203 0.02808 + Eigenvalues --- 0.17197 0.22939 0.35084 0.39471 0.39515 + Eigenvalues --- 0.472541000.00000 + Eigenvectors required to have negative eigenvalues: + D3 A4 D2 R4 A3 + 1 0.75238 -0.47470 0.39717 -0.17129 -0.14519 + R3 R1 A2 A1 R2 + 1 0.01399 -0.01200 0.00824 0.00349 0.00090 + RFO step: Lambda0=3.091027992D-07 Lambda=-5.70982303D-06. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.343 + New curvilinear step failed, DQL= 2.98D+00 SP=-4.67D-01. + ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.00D+00 SP=-4.73D-01. + ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.02D+00 SP=-4.78D-01. + ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.04D+00 SP=-4.83D-01. + ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.05D+00 SP=-4.88D-01. + ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.07D+00 SP=-4.92D-01. + ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.08D+00 SP=-4.96D-01. + ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.10D+00 SP=-5.00D-01. + ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.10D+00 SP=-5.04D-01. + ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Iteration 1 RMS(Cart)= 0.00197119 RMS(Int)= 0.00210900 + Iteration 2 RMS(Cart)= 0.00013080 RMS(Int)= 0.00006590 + Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000048 + Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry=10 IFail=0 DXMaxC= 3.52D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60419 0.00024 0.00000 0.00036 0.00004 2.60423 + R2 1.95035 0.00007 0.00000 0.00003 0.00000 1.95035 + R3 1.83854 0.00014 0.00000 -0.00001 -0.00000 1.83853 + R4 3.71755 -0.00012 0.00000 0.00555 0.00055 3.71810 + R5 1.96271 0.00002 0.00000 -0.00002 -0.00000 1.96270 + A1 1.77919 0.00014 0.00000 0.00007 0.00001 1.77920 + A2 1.82773 0.00007 0.00000 0.00047 0.00005 1.82778 + A3 3.08511 -0.00010 0.00000 0.01487 0.00149 3.08660 + A4 3.13552 0.00005 0.00000 0.04482 0.00448 3.14000 + D1 -2.22658 -0.02446 0.00000 0.00000 0.00000 -2.22658 + D2 0.91572 -0.00001 0.00000 -0.13065 -0.01307 0.90266 + D3 0.85785 0.00000 0.00000 0.08271 0.00827 0.86612 + Item Value Threshold Converged? + Maximum Force 0.000238 0.000450 YES + RMS Force 0.000110 0.000300 YES + Maximum Displacement 0.003517 0.001800 NO + RMS Displacement 0.002125 0.001200 NO + Predicted change in Energy=-1.828352D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.887671 -1.576930 -0.107681 + 2 8 0 -0.710270 -2.209527 -0.443391 + 3 1 0 -2.361317 -2.295566 0.461891 + 4 1 0 -0.011128 -1.584788 -0.183669 + 5 7 0 1.357060 -0.315556 0.439469 + 6 1 0 2.079537 0.353521 0.769759 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 O 1.378098 0.000000 + 3 H 1.032080 1.884912 0.000000 + 4 H 1.878098 0.972910 2.538768 0.000000 + 5 N 3.524021 2.939460 4.212752 1.967534 0.000000 + 6 H 4.498365 3.977936 5.180119 3.006152 1.038618 + 6 + 6 H 0.000000 + Stoichiometry H3N2O(2) + Framework group C1[X(H3N2O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.21D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.404508 -0.561554 -0.109527 + 2 8 0 0.752342 0.647978 -0.005284 + 3 1 0 2.047878 -0.527442 0.696762 + 4 1 0 -0.193605 0.421366 -0.024944 + 5 7 0 -2.088063 -0.108424 0.014345 + 6 1 0 -3.088123 -0.387898 0.036727 + --------------------------------------------------------------------- + Rotational constants (GHZ): 40.3038702 4.5037831 4.0919707 + Leave Link 202 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 75 symmetry adapted cartesian basis functions of A symmetry. + There are 72 symmetry adapted basis functions of A symmetry. + 72 basis functions, 120 primitive gaussians, 75 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 59.8043716968 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 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. + Leave Link 301 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/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. + One-electron integral symmetry used in STVInt + NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 + NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 13:04:40 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000108 -0.000009 -0.000015 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.7503 S= 0.9143 + Leave Link 401 at Thu Jul 27 13:04:41 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=14090793. + 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1872126453 LenY= 1872120387 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -186.326846778736 + DIIS: error= 2.23D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -186.326846778736 IErMin= 1 ErrMin= 2.23D-04 + ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 6.87D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.722 Goal= None Shift= 0.000 + Gap= 0.733 Goal= None Shift= 0.000 + RMSDP=2.45D-05 MaxDP=3.85D-04 OVMax= 1.11D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -186.326850166380 Delta-E= -0.000003387644 Rises=F Damp=F + DIIS: error= 6.97D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -186.326850166380 IErMin= 2 ErrMin= 6.97D-05 + ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 6.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D+00 0.111D+01 + Coeff: -0.105D+00 0.111D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.45D-06 MaxDP=1.14D-04 DE=-3.39D-06 OVMax= 5.24D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -186.326850522448 Delta-E= -0.000000356069 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -186.326850522448 IErMin= 3 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-02-0.225D+00 0.123D+01 + Coeff: -0.143D-02-0.225D+00 0.123D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.69D-06 MaxDP=5.17D-05 DE=-3.56D-07 OVMax= 2.73D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -186.326850582181 Delta-E= -0.000000059733 Rises=F Damp=F + DIIS: error= 7.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -186.326850582181 IErMin= 4 ErrMin= 7.83D-06 + ErrMax= 7.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 3.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-01-0.216D+00 0.271D+00 0.932D+00 + Coeff: 0.130D-01-0.216D+00 0.271D+00 0.932D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.90D-05 DE=-5.97D-08 OVMax= 1.01D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -186.326850589750 Delta-E= -0.000000007569 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326850589750 IErMin= 5 ErrMin= 1.77D-06 + ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 9.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-02-0.679D-01 0.248D-01 0.315D+00 0.723D+00 + Coeff: 0.522D-02-0.679D-01 0.248D-01 0.315D+00 0.723D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=4.52D-06 DE=-7.57D-09 OVMax= 2.49D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -186.326850590275 Delta-E= -0.000000000525 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850590275 IErMin= 6 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.782D-03 0.242D-01-0.424D-01-0.129D+00 0.382D+00 0.766D+00 + Coeff: -0.782D-03 0.242D-01-0.424D-01-0.129D+00 0.382D+00 0.766D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.02D-07 MaxDP=2.44D-06 DE=-5.25D-10 OVMax= 1.17D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -186.326850590435 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 7.53D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850590435 IErMin= 7 ErrMin= 7.53D-07 + ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 5.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-02 0.259D-01-0.269D-01-0.138D+00 0.127D+00 0.502D+00 + Coeff-Com: 0.512D+00 + Coeff: -0.136D-02 0.259D-01-0.269D-01-0.138D+00 0.127D+00 0.502D+00 + Coeff: 0.512D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=1.66D-06 DE=-1.60D-10 OVMax= 7.20D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -186.326850590497 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850590497 IErMin= 8 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.910D-04 0.315D-03 0.217D-02-0.864D-02-0.368D-01-0.559D-01 + Coeff-Com: 0.120D+00 0.979D+00 + Coeff: -0.910D-04 0.315D-03 0.217D-02-0.864D-02-0.368D-01-0.559D-01 + Coeff: 0.120D+00 0.979D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=6.70D-08 MaxDP=8.37D-07 DE=-6.19D-11 OVMax= 5.34D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -186.326850590517 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326850590517 IErMin= 9 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D-03-0.488D-02 0.593D-02 0.233D-01-0.328D-01-0.118D+00 + Coeff-Com: -0.416D-01 0.296D+00 0.872D+00 + Coeff: 0.225D-03-0.488D-02 0.593D-02 0.233D-01-0.328D-01-0.118D+00 + Coeff: -0.416D-01 0.296D+00 0.872D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.56D-08 MaxDP=8.22D-07 DE=-2.00D-11 OVMax= 3.79D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -186.326850590530 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326850590530 IErMin= 9 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 4.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.815D-04-0.130D-02 0.870D-03 0.907D-02 0.314D-02-0.192D-01 + Coeff-Com: -0.354D-01-0.193D+00 0.258D+00 0.977D+00 + Coeff: 0.815D-04-0.130D-02 0.870D-03 0.907D-02 0.314D-02-0.192D-01 + Coeff: -0.354D-01-0.193D+00 0.258D+00 0.977D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.55D-08 MaxDP=9.09D-07 DE=-1.28D-11 OVMax= 4.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -186.326850590543 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.23D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326850590543 IErMin= 9 ErrMin= 3.22D-07 + ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 3.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-04 0.534D-03-0.931D-03-0.132D-02 0.684D-02 0.144D-01 + Coeff-Com: -0.227D-02-0.108D+00-0.790D-01 0.242D+00 0.928D+00 + Coeff: -0.166D-04 0.534D-03-0.931D-03-0.132D-02 0.684D-02 0.144D-01 + Coeff: -0.227D-02-0.108D+00-0.790D-01 0.242D+00 0.928D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.02D-08 MaxDP=8.19D-07 DE=-1.31D-11 OVMax= 4.06D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -186.326850590555 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -186.326850590555 IErMin= 9 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 2.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-05-0.163D-04 0.112D-03-0.434D-03-0.184D-02-0.221D-02 + Coeff-Com: 0.385D-02 0.434D-01 0.534D-02-0.130D+00-0.230D+00 0.131D+01 + Coeff: -0.250D-05-0.163D-04 0.112D-03-0.434D-03-0.184D-02-0.221D-02 + Coeff: 0.385D-02 0.434D-01 0.534D-02-0.130D+00-0.230D+00 0.131D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.71D-08 MaxDP=9.64D-07 DE=-1.16D-11 OVMax= 4.79D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -186.326850590568 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -186.326850590568 IErMin= 9 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 2.95D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D-04-0.909D-03 0.160D-02 0.283D-02-0.833D-02-0.178D-01 + Coeff-Com: -0.596D-02 0.965D-01 0.112D+00-0.172D+00-0.122D+01-0.393D+01 + Coeff-Com: 0.614D+01 + Coeff: 0.336D-04-0.909D-03 0.160D-02 0.283D-02-0.833D-02-0.178D-01 + Coeff: -0.596D-02 0.965D-01 0.112D+00-0.172D+00-0.122D+01-0.393D+01 + Coeff: 0.614D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.17D-07 MaxDP=6.47D-06 DE=-1.34D-11 OVMax= 3.21D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -186.326850590659 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.20D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -186.326850590659 IErMin=14 ErrMin= 3.20D-07 + ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 2.95D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 14 BigCof= 20.94 CofMax= 10.00 Det=-4.20D-16 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 20.80 CofMax= 10.00 Det=-4.29D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 20.27 CofMax= 10.00 Det=-4.33D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 20.26 CofMax= 10.00 Det=-4.33D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.22 CofMax= 10.00 Det=-5.26D-16 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.19 CofMax= 10.00 Det=-5.96D-16 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 12.92 CofMax= 10.00 Det=-6.54D-16 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 10.49 CofMax= 10.00 Det=-8.16D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 10.29 CofMax= 10.00 Det=-8.21D-16 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.273D+00 0.903D+00-0.977D+01 0.549D+00 0.904D+01 + Coeff: 0.273D+00 0.903D+00-0.977D+01 0.549D+00 0.904D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=5.98D-05 DE=-9.14D-11 OVMax= 2.97D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -186.326850591475 Delta-E= -0.000000000815 Rises=F Damp=F + DIIS: error= 2.99D-07 at cycle 15 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850591475 IErMin= 6 ErrMin= 2.99D-07 + ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D-01 0.327D+00-0.691D+01-0.907D+00 0.557D+01 0.286D+01 + Coeff: 0.572D-01 0.327D+00-0.691D+01-0.907D+00 0.557D+01 0.286D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=8.09D-06 MaxDP=1.66D-04 DE=-8.15D-10 OVMax= 8.22D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -186.326850593467 Delta-E= -0.000000001992 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 16 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850593467 IErMin= 7 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 7 BigCof= 17.76 CofMax= 10.00 Det=-5.42D-16 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 16.39 CofMax= 10.00 Det=-6.29D-16 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 16.35 CofMax= 10.00 Det=-9.96D-16 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.201D+01-0.171D+01 0.363D+01 0.109D+01 + Coeff: -0.201D+01-0.171D+01 0.363D+01 0.109D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.52D-04 DE=-1.99D-09 OVMax= 1.25D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -186.326850595749 Delta-E= -0.000000002282 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 17 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -186.326850595749 IErMin= 5 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D+01-0.164D+01 0.282D+01 0.923D+00 0.233D+00 + Coeff: -0.133D+01-0.164D+01 0.282D+01 0.923D+00 0.233D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.65D-07 MaxDP=1.97D-05 DE=-2.28D-09 OVMax= 9.80D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -186.326850595890 Delta-E= -0.000000000141 Rises=F Damp=F + DIIS: error= 1.60D-07 at cycle 18 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -186.326850595890 IErMin= 6 ErrMin= 1.60D-07 + ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 2.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D+01 0.351D+00 0.127D+01-0.191D+00-0.409D+01 0.524D+01 + Coeff: -0.158D+01 0.351D+00 0.127D+01-0.191D+00-0.409D+01 0.524D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=9.78D-06 MaxDP=2.00D-04 DE=-1.41D-10 OVMax= 9.93D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -186.326850597008 Delta-E= -0.000000001118 Rises=F Damp=F + DIIS: error= 1.27D-07 at cycle 19 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -186.326850597008 IErMin= 7 ErrMin= 1.27D-07 + ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.493D+01 0.457D+01 0.953D+00-0.810D+00-0.669D+01 0.633D+01 + Coeff-Com: 0.158D+01 + Coeff: -0.493D+01 0.457D+01 0.953D+00-0.810D+00-0.669D+01 0.633D+01 + Coeff: 0.158D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=2.63D-04 DE=-1.12D-09 OVMax= 1.31D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -186.326850597613 Delta-E= -0.000000000605 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 20 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -186.326850597613 IErMin= 7 ErrMin= 1.27D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.507D+01 0.462D+01 0.110D+01-0.719D+00-0.602D+01 0.551D+01 + Coeff-Com: 0.137D+01 0.214D+00 + Coeff: -0.507D+01 0.462D+01 0.110D+01-0.719D+00-0.602D+01 0.551D+01 + Coeff: 0.137D+01 0.214D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=4.26D-08 MaxDP=9.14D-07 DE=-6.05D-10 OVMax= 4.32D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -186.326850597614 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.27D-08 at cycle 21 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -186.326850597614 IErMin= 9 ErrMin= 9.27D-08 + ErrMax= 9.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D+01 0.118D+01 0.894D+00 0.606D-01-0.763D+00 0.303D+00 + Coeff-Com: 0.674D-01-0.107D+01 0.219D+01 + Coeff: -0.185D+01 0.118D+01 0.894D+00 0.606D-01-0.763D+00 0.303D+00 + Coeff: 0.674D-01-0.107D+01 0.219D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=2.64D-05 DE=-8.53D-13 OVMax= 1.31D-04 + + Cycle 22 Pass 1 IDiag 1: + E= -186.326850597620 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.27D-09 at cycle 22 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -186.326850597620 IErMin=10 ErrMin= 2.27D-09 + ErrMax= 2.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-15 BMatP= 5.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.971D+00-0.904D+00-0.172D+00-0.457D-02 0.703D-01 0.929D-01 + Coeff-Com: 0.428D-01-0.178D+00-0.403D-01 0.112D+01 + Coeff: 0.971D+00-0.904D+00-0.172D+00-0.457D-02 0.703D-01 0.929D-01 + Coeff: 0.428D-01-0.178D+00-0.403D-01 0.112D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=2.81D-06 DE=-5.91D-12 OVMax= 1.38D-05 + + Cycle 23 Pass 1 IDiag 1: + E= -186.326850597620 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.48D-08 at cycle 23 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -186.326850597620 IErMin=10 ErrMin= 2.27D-09 + ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-14 BMatP= 3.80D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D+00-0.739D+00-0.182D+00 0.247D-01 0.429D+00-0.321D+00 + Coeff-Com: -0.841D-01-0.229D+00-0.161D-01 0.425D+00 0.839D+00 + Coeff: 0.854D+00-0.739D+00-0.182D+00 0.247D-01 0.429D+00-0.321D+00 + Coeff: -0.841D-01-0.229D+00-0.161D-01 0.425D+00 0.839D+00 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=5.56D-09 MaxDP=1.44D-07 DE=-1.14D-13 OVMax= 5.34D-07 + + SCF Done: E(UB3LYP) = -186.326850598 A.U. after 23 cycles + NFock= 23 Conv=0.56D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.5000 = 1.7504 S= 0.9143 + = 0.00000000000 + KE= 1.859154358840D+02 PE=-5.585633282092D+02 EE= 1.265166700308D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.7504, after 0.7680 + Leave Link 502 at Thu Jul 27 13:04:43 2023, MaxMem= 1879048192 cpu: 18.9 elap: 2.6 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 13:04:43 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Thu Jul 27 13:04:43 2023, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 13:04:43 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 27 13:04:44 2023, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.20360406D+00-1.81127507D-01 4.62663660D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.006174041 0.006519945 0.009980194 + 2 8 -0.000276126 -0.007494069 0.013008784 + 3 1 -0.005627737 -0.004717617 -0.010507320 + 4 1 -0.000116321 0.005708894 -0.012477139 + 5 7 -0.000212606 -0.000010606 0.000041372 + 6 1 0.000058750 -0.000006546 -0.000045891 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013008784 RMS 0.006490875 + Leave Link 716 at Thu Jul 27 13:04:44 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024460137 RMS 0.007061776 + Search for a saddle point. + Step number 5 out of a maximum of 22 on scan point 6 out of 46 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.38895 + R2 0.00829 0.39467 + R3 0.03694 -0.00377 0.36069 + R4 -0.01619 0.00016 0.01598 0.01873 + R5 -0.00463 0.00019 0.00282 -0.00452 0.39484 + A1 0.09048 0.00785 0.00443 0.00161 0.00049 + A2 0.06884 0.00340 0.00537 0.00547 0.00106 + A3 0.00106 0.00000 0.00784 0.00672 -0.00320 + A4 -0.00133 -0.00002 -0.00144 -0.00530 0.00183 + D1 0.01124 -0.00173 -0.00941 -0.00019 -0.00010 + D2 -0.00006 -0.00019 -0.00065 0.00033 0.00003 + D3 0.00002 -0.00024 -0.00174 0.00110 -0.00011 + A1 A2 A3 A4 D1 + A1 0.27969 + A2 0.02679 0.19320 + A3 0.00020 0.00309 0.02064 + A4 -0.00062 -0.00088 -0.00708 0.00342 + D1 -0.00547 -0.00964 0.00055 -0.00068 0.03646 + D2 -0.00018 0.00024 0.00013 0.00012 -0.00084 + D3 -0.00020 -0.00025 0.00049 -0.00019 -0.00132 + D2 D3 + D2 0.00006 + D3 0.00003 0.00007 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00016 0.00001 0.00048 0.01202 0.02800 + Eigenvalues --- 0.17197 0.22939 0.35086 0.39471 0.39515 + Eigenvalues --- 0.472531000.00000 + Eigenvectors required to have negative eigenvalues: + D3 D2 A4 R4 A3 + 1 0.68843 0.49407 -0.48660 -0.15955 -0.13905 + R3 R1 A2 A1 R2 + 1 0.01336 -0.01139 0.00798 0.00341 0.00092 + RFO step: Lambda0=6.492613789D-08 Lambda=-1.07169986D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.403 + New curvilinear step failed, DQL= 2.93D+00 SP=-5.99D-01. + ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 2.93D+00 SP=-5.59D-01. + ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 2.96D+00 SP=-5.64D-01. + ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 2.98D+00 SP=-5.72D-01. + ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.01D+00 SP=-5.80D-01. + ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.03D+00 SP=-5.87D-01. + ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.05D+00 SP=-5.93D-01. + ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.07D+00 SP=-6.00D-01. + ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.10D+00 SP=-6.06D-01. + ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + New curvilinear step failed, DQL= 3.12D+00 SP=-6.12D-01. + ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00357273 RMS(Int)= 0.94690088 XScale= 0.09332459 + RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00071455 RMS(Int)= 0.86665816 XScale= 0.10264171 + RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00014291 RMS(Int)= 0.08277707 XScale=126.95175771 + RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00014291 RMS(Int)= 0.08215590 XScale= 65.15573751 + RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00014291 RMS(Int)= 0.08162713 XScale= 45.70053938 + RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00014291 RMS(Int)= 0.08147784 XScale= 38.51819256 + RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00014291 RMS(Int)= 0.86978553 XScale= 0.10224729 + RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00013834 RMS(Int)= 0.18656081 XScale= 0.67219838 + RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.08161266 XScale= 37.61842201 + RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00002767 RMS(Int)= 0.08192565 XScale= 35.29128509 + RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00002767 RMS(Int)= 0.08267814 XScale= 27.80609497 + RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00002767 RMS(Int)= 0.08514185 XScale= 13.50903880 + RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00002767 RMS(Int)= 0.18146515 XScale= 0.70290589 + RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.17251254 XScale= 0.76460778 + RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.08635582 XScale= 10.59474743 + RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.08833326 XScale= 7.83597498 + RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.09208865 XScale= 5.27350012 + RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.10178656 XScale= 2.92406000 + RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00000550 RMS(Int)= 0.16893262 XScale= 0.79257771 + RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.16861858 XScale= 0.79513399 + RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.10581215 XScale= 2.48412111 + RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.11158184 XScale= 2.05217576 + RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.12047867 XScale= 1.62820290 + RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.13577328 XScale= 1.21255497 + RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.16715755 XScale= 0.80725687 + RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.16714541 XScale= 0.80735929 + RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.14019279 XScale= 1.13094545 + RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.14531527 XScale= 1.04974910 + RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.15131263 XScale= 0.96900707 + RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.15131247 XScale= 0.96900913 + RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.14643695 XScale= 1.03358284 + RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 XScale= 0.36639241 + RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 XScale= 1.83218258 + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60423 0.00023 0.00000 0.00000 0.00000 2.60423 + R2 1.95035 0.00007 0.00000 0.00007 0.00000 1.95035 + R3 1.83853 0.00013 0.00000 0.00064 0.00003 1.83856 + R4 3.71810 -0.00012 0.00000 -0.00187 -0.00007 3.71803 + R5 1.96270 0.00002 0.00000 -0.00005 -0.00000 1.96270 + A1 1.77920 0.00014 0.00000 0.00020 0.00001 1.77921 + A2 1.82778 0.00006 0.00000 0.00068 0.00003 1.82780 + A3 3.08660 -0.00010 0.00000 0.00908 0.00036 3.08695 + A4 3.14000 0.00005 0.00000 0.03993 0.00159 3.14159 + D1 -2.22658 -0.02446 0.00000 0.00000 0.00000 -2.22658 + D2 0.90266 -0.00001 0.00000 -0.22366 -0.00893 0.89373 + D3 0.86612 0.00000 0.00000 0.17841 -0.27949 0.58663 + Item Value Threshold Converged? + Maximum Force 0.000232 0.000450 YES + RMS Force 0.000107 0.000300 YES + Maximum Displacement 0.001187 0.001800 YES + RMS Displacement 0.000709 0.001200 YES + Predicted change in Energy= 2.776395D-06 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3781 -DE/DX = 0.0002 ! + ! R2 R(1,3) 1.0321 -DE/DX = 0.0001 ! + ! R3 R(2,4) 0.9729 -DE/DX = 0.0001 ! + ! R4 R(4,5) 1.9675 -DE/DX = -0.0001 ! + ! R5 R(5,6) 1.0386 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 101.9407 -DE/DX = 0.0001 ! + ! A2 A(1,2,4) 104.7239 -DE/DX = 0.0001 ! + ! A3 A(2,4,5) 176.8489 -DE/DX = -0.0001 ! + ! A4 A(4,5,6) 179.9088 -DE/DX = 0.0 ! + ! D1 D(3,1,2,4) -127.5736 -DE/DX = -0.0245 ! + ! D2 D(1,2,4,5) 51.7186 -DE/DX = 0.0 ! + ! D3 D(2,4,5,6) 49.6248 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + SLEqS3 Cycle: 181 Max:0.565126E-02 RMS:0.232496E-02 Conv:0.747474E-07 + SLEqS3 Cycle: 181 Max:0.565126E-02 RMS:0.232496E-02 Conv:0.747474E-07 + Iteration 1 RMS(Cart)= 0.04828184 RMS(Int)= 0.00686158 + SLEqS3 Cycle: 60 Max:0.332908E-02 RMS: 70.5832 Conv:0.172372E-03 + New curvilinear step failed, DQL= 3.14D+00 SP=-1.13D-01. + RedCar failed. + Error termination via Lnk1e in /home/gridsan/groups/GRPAPI/Software/g16/l103.exe at Thu Jul 27 13:04:44 2023. + Job cpu time: 0 days 0 hours 38 minutes 14.5 seconds. + Elapsed time: 0 days 0 hours 5 minutes 21.9 seconds. + File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1