diff --git a/arc/checks/nmd_test.py b/arc/checks/nmd_test.py new file mode 100644 index 0000000000..e938b277f1 --- /dev/null +++ b/arc/checks/nmd_test.py @@ -0,0 +1,354 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +This module contains unit tests for the arc.checks.nmd module +""" + +import unittest +import os + +import numpy as np + +import arc.checks.nmd as nmd +from arc.common import ARC_PATH +from arc.job.factory import job_factory +from arc.level import Level +from arc.parser import parse_normal_mode_displacement +from arc.reaction import ARCReaction +from arc.species.species import ARCSpecies +from arc.species.converter import check_xyz_dict, xyz_to_str +from rmgpy.molecule import Molecule + + +class TestNMD(unittest.TestCase): + """ + Contains unit tests for the nmd module. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.maxDiff = None + cls.xyz_1 = {'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((0.6616514836, 0.4027481525, -0.4847382281), + (-0.6039793084, 0.6637270105, 0.0671637135), + (-1.4226865648, -0.4973210697, -0.2238712255), + (-0.4993010635, 0.6531020442, 1.0853092315), + (-2.2115796924, -0.4529256762, 0.4144516252), + (-1.8113671395, -0.3268900681, -1.1468957003))} + cls.weights_1 = np.array([[3.60601648], [3.74206815], [1.00390489], [1.00390489], [1.00390489], [1.00390489]]) + cls.nmd_1 = np.array([[-0.5, 0.0, -0.09], [-0.0, 0.0, -0.1], [0.0, 0.0, -0.01], + [0.0, 0.0, -0.07], [0.0, 0.0, -0.2], [-0.0, -0.0, 0.28]], np.float64) + + cls.ch4_xyz = """C -0.00000000 0.00000000 0.00000000 + H -0.65055201 -0.77428020 -0.41251879 + H -0.34927558 0.98159583 -0.32768232 + H -0.02233792 -0.04887375 1.09087665 + H 1.02216551 -0.15844188 -0.35067554""" + oh_xyz = """O 0.48890387 0.00000000 0.00000000 + H -0.48890387 0.00000000 0.00000000""" + ch3_xyz = """C 0.00000000 0.00000001 -0.00000000 + H 1.06690511 -0.17519582 0.05416493 + H -0.68531716 -0.83753536 -0.02808565 + H -0.38158795 1.01273118 -0.02607927""" + h2o_xyz = """O -0.00032832 0.39781490 0.00000000 + H -0.76330345 -0.19953755 0.00000000 + H 0.76363177 -0.19827735 0.00000000""" + cls.rxn_1 = ARCReaction(r_species=[ARCSpecies(label='CH4', smiles='C', xyz=cls.ch4_xyz), + ARCSpecies(label='OH', smiles='[OH]', xyz=oh_xyz)], + p_species=[ARCSpecies(label='CH3', smiles='[CH3]', xyz=ch3_xyz), + ARCSpecies(label='H2O', smiles='O', xyz=h2o_xyz)]) + cls.ts_1_xyz = check_xyz_dict("""C -1.212192 -0.010161 0.000000 + H 0.010122 0.150115 0.000001 + H -1.460491 -0.555461 -0.907884 + H -1.460499 -0.555391 0.907924 + H -1.600535 1.006984 -0.000041 + O 1.295714 0.108618 -0.000000 + H 1.418838 -0.854225 0.000000""") + cls.rxn_1.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=cls.ts_1_xyz) + cls.freq_log_path_1 = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_CH4_OH.log') + + cls.ho2_xyz = """O 1.00509800 -0.18331500 -0.00000000 + O -0.16548400 0.44416100 0.00000000 + H -0.83961400 -0.26084600 0.00000000""" + cls.n2h4_xyz = """N -0.66510800 -0.10671700 -0.25444200 + N 0.63033400 0.04211900 0.34557500 + H -1.16070500 0.76768900 -0.12511600 + H -1.21272700 -0.83945300 0.19196500 + H 1.26568700 -0.57247200 -0.14993500 + H 0.63393800 -0.23649100 1.32457000""" + cls.h2o2_xyz = """O 0.60045000 -0.40342400 0.24724100 + O -0.59754500 0.41963800 0.22641300 + H 1.20401100 0.16350100 -0.25009400 + H -1.20691600 -0.17971500 -0.22356000""" + cls.n2h3_xyz = """N 0.74263400 -0.29604200 0.40916100 + N -0.39213800 -0.13735700 -0.31177100 + H 1.49348100 0.07315400 -0.18245700 + H -1.18274100 -0.63578900 0.07132400 + H -0.36438800 -0.12591900 -1.32684600""" + cls.rxn_2 = ARCReaction(r_species=[ARCSpecies(label='HO2', smiles='O[O]', xyz=cls.ho2_xyz), + ARCSpecies(label='N2H4', smiles='NN', xyz=cls.n2h4_xyz)], + p_species=[ARCSpecies(label='H2O2', smiles='OO', xyz=cls.h2o2_xyz), + ARCSpecies(label='N2H3', smiles='N[NH]', xyz=cls.n2h3_xyz)]) + cls.ts_2_xyz = check_xyz_dict("""O -1.275006 -0.656458 -0.217271 + O -1.463976 0.650010 0.244741 + H -1.239724 1.193859 -0.524436 + N 1.456296 0.587219 -0.119103 + N 1.134258 -0.749491 0.081665 + H 1.953072 0.715591 -0.992228 + H 1.926641 1.040462 0.653661 + H -0.004455 -0.848273 -0.183117 + H 1.142454 -0.914148 1.088425""") + cls.rxn_2.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=cls.ts_2_xyz) + cls.freq_log_path_2 = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'HO2+N2H4_H2O2+N2H3_freq.out') + + cls.displaced_xyz_3 = ({'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((0.8419523076000001, 0.4027481525, -0.45228407978), + (-0.6039793084, 0.6637270105, 0.10458439500000001), + (-1.4226865648, -0.4973210697, -0.22286732061), + (-0.4993010635, 0.6531020442, 1.09233656573), + (-2.2115796924, -0.4529256762, 0.43452972300000003), + (-1.8113671395, -0.3268900681, -1.17500503722))}, + {'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((0.4813506596, 0.4027481525, -0.51719237642), + (-0.6039793084, 0.6637270105, 0.02974303199999999), + (-1.4226865648, -0.4973210697, -0.22487513038999998), + (-0.4993010635, 0.6531020442, 1.07828189727), + (-2.2115796924, -0.4529256762, 0.3943735274), + (-1.8113671395, -0.3268900681, -1.11878636338))}) + + def test_analyze_ts_normal_mode_displacement(self): + """Test the analyze_ts_normal_mode_displacement() function.""" + job_1 = job_factory(job_adapter='gaussian', + species=[self.rxn_1.ts_species], + job_type='composite', + level=Level(method='CBS-QB3'), + project='test_project', + project_directory=os.path.join(ARC_PATH, 'Projects'), + ) + job_1.local_path_to_output_file = self.freq_log_path_1 + self.assertTrue(nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_1, + job=job_1, + amplitude=0.1, + weights=True)) + self.assertTrue(nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_1, + job=job_1, + amplitude=[0, 0.001, 0.5], + weights=True)) + + job_2 = job_factory(job_adapter='gaussian', + species=[self.rxn_2.ts_species], + job_type='composite', + level=Level(method='CBS-QB3'), + project='test_project', + project_directory=os.path.join(ARC_PATH, 'Projects'), + ) + job_2.local_path_to_output_file = self.freq_log_path_2 + valid = nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_2, job=job_2, amplitude=0.1, weights=True) + self.assertTrue(valid) + + def test_translate_all_tuples_simultaneously(self): + """Test the translate_all_tuples_simultaneously() function.""" + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[], + equivalences=[]) + self.assertEqual(translated_tuples, [([(0, 1)], [])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[], + equivalences=[[0, 3, 4]]) + self.assertEqual(translated_tuples, [([(0, 1)], []), ([(3, 1)], []), ([(4, 1)], [])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[(1, 5)], + equivalences=[[1, 2, 3, 4]]) + self.assertEqual(translated_tuples, [([(0, 1)], [(1, 5)]), + ([(0, 2)], [(2, 5)]), + ([(0, 3)], [(3, 5)]), + ([(0, 4)], [(4, 5)])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[(1, 5)], + equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(translated_tuples, [([(0, 1)], [(1, 5)]), + ([(0, 1)], [(1, 6)]), + ([(0, 2)], [(2, 5)]), + ([(0, 2)], [(2, 6)]), + ([(0, 3)], [(3, 5)]), + ([(0, 3)], [(3, 6)]), + ([(0, 4)], [(4, 5)]), + ([(0, 4)], [(4, 6)])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1), (0, 2)], + list_2=[(1, 5)], + equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(translated_tuples, [([(0, 1), (0, 2)], [(1, 5)]), + ([(0, 1), (0, 2)], [(1, 6)]), + ([(0, 1), (0, 3)], [(1, 5)]), + ([(0, 1), (0, 3)], [(1, 6)]), + ([(0, 1), (0, 4)], [(1, 5)]), + ([(0, 1), (0, 4)], [(1, 6)]), + ([(0, 2), (0, 1)], [(2, 5)]), + ([(0, 2), (0, 1)], [(2, 6)]), + ([(0, 2), (0, 3)], [(2, 5)]), + ([(0, 2), (0, 3)], [(2, 6)]), + ([(0, 2), (0, 4)], [(2, 5)]), + ([(0, 2), (0, 4)], [(2, 6)]), + ([(0, 3), (0, 1)], [(3, 5)]), + ([(0, 3), (0, 1)], [(3, 6)]), + ([(0, 3), (0, 2)], [(3, 5)]), + ([(0, 3), (0, 2)], [(3, 6)]), + ([(0, 3), (0, 4)], [(3, 5)]), + ([(0, 3), (0, 4)], [(3, 6)]), + ([(0, 4), (0, 1)], [(4, 5)]), + ([(0, 4), (0, 1)], [(4, 6)]), + ([(0, 4), (0, 2)], [(4, 5)]), + ([(0, 4), (0, 2)], [(4, 6)]), + ([(0, 4), (0, 3)], [(4, 5)]), + ([(0, 4), (0, 3)], [(4, 6)])]) + + def test_create_equivalence_mapping(self): + """Test the create_equivalence_mapping() function.""" + mapping = nmd.create_equivalence_mapping(equivalences=[[1, 2, 3, 4]]) + self.assertEqual(mapping, {1: [1, 2, 3, 4], 2: [1, 2, 3, 4], 3: [1, 2, 3, 4], 4: [1, 2, 3, 4]}) + mapping = nmd.create_equivalence_mapping(equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(mapping, {1: [1, 2, 3, 4], + 2: [1, 2, 3, 4], + 3: [1, 2, 3, 4], + 4: [1, 2, 3, 4], + 5: [5, 6], + 6: [5, 6]}) + + def test_get_weights_from_xyz(self): + """Test the get_weights_from_xyz() function.""" + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=False) + np.testing.assert_array_equal(weights, np.array([[1], [1], [1], [1], [1], [1]])) + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=True) + np.testing.assert_almost_equal(weights, self.weights_1) + w_array = np.array([[10], [1], [1], [3], [1], [1]]) + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=w_array) + np.testing.assert_equal(weights, w_array) + + def test_get_bond_length_changes_baseline_and_std(self): + """Test the get_bond_length_changes_baseline_and_std() function.""" + weights = nmd.get_weights_from_xyz(xyz=self.ts_2_xyz, weights=False) + freqs, normal_mode_disp = parse_normal_mode_displacement(path=self.freq_log_path_2) + np.testing.assert_array_almost_equal(freqs[0], -1350.1119) + xyzs = nmd.get_displaced_xyzs(xyz=self.ts_2_xyz, + amplitude=0.1, + normal_mode_disp=normal_mode_disp[0], + weights=weights, + ) + baseline_max, std = nmd.get_bond_length_changes_baseline_and_std( + non_reactive_bonds=[(0, 1), (1, 2), (4, 7), (4, 8), (3, 6), (3, 4)], + xyzs=xyzs) + self.assertAlmostEqual(baseline_max, 0.18455072, 4) + self.assertAlmostEqual(std, 0.0664312, 4) + + def test_get_bond_length_in_reaction(self): + """Test the get_bond_length_in_reaction() function.""" + bond_length = nmd.get_bond_length_in_reaction(bond=(0, 1), xyz=self.rxn_1.r_species[0].get_xyz()) + self.assertAlmostEqual(bond_length, 1.0922, 4) + bond_length = nmd.get_bond_length_in_reaction(bond=(0, 1), xyz=self.rxn_1.r_species[1].get_xyz()) + self.assertAlmostEqual(bond_length, 0.9778, 4) + + def test_get_displaced_xyzs(self): + """Test the get_displaced_xyzs() function.""" + xyzs = nmd.get_displaced_xyzs(xyz=self.xyz_1, + amplitude=0.1, + normal_mode_disp=self.nmd_1, + weights=self.weights_1, + ) + self.assertEqual(xyzs[0], self.displaced_xyz_3[0]) + self.assertEqual(xyzs[1], self.displaced_xyz_3[1]) + + normal_mode_disp = np.array([[-0.06, 0.04, 0.01], [-0., -0.03, -0.01], [0.08, 0., 0.02], + [-0.02, 0.04, -0.02], [-0., -0.03, 0.01], [0.14, -0.05, 0.06], + [0.04, -0.07, 0.01], [0.96, -0.16, 0.02], [0.04, -0.06, -0.01]]) + weights = np.array([[1.], [1.], [1.], [1.], [1.], [1.], [1.], [1.], [1.]]) + xyzs = nmd.get_displaced_xyzs(xyz=self.ts_2_xyz, + amplitude=0.3, + normal_mode_disp=normal_mode_disp, + weights=weights, + ) + expected_xyzs = ({'symbols': ('O', 'O', 'H', 'N', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (16, 16, 1, 14, 14, 1, 1, 1, 1), + 'coords': ((-1.257006, -0.668458, -0.220271), (-1.463976, 0.65901, 0.247741), + (-1.263724, 1.193859, -0.530436), (1.462296, 0.575219, -0.113103), + (1.134258, -0.740491, 0.078665), (1.9110719999999999, 0.730591, -1.010228), + (1.914641, 1.061462, 0.650661), (-0.29245499999999996, -0.800273, -0.189117), + (1.130454, -0.896148, 1.0914249999999999))}, + {'symbols': ('O', 'O', 'H', 'N', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (16, 16, 1, 14, 14, 1, 1, 1, 1), + 'coords': ((-1.293006, -0.644458, -0.214271), (-1.463976, 0.64101, 0.24174099999999998), + (-1.215724, 1.193859, -0.518436), (1.450296, 0.5992190000000001, -0.125103), + (1.134258, -0.758491, 0.084665), (1.995072, 0.700591, -0.974228), + (1.938641, 1.019462, 0.656661), (0.283545, -0.8962730000000001, -0.177117), + (1.154454, -0.932148, 1.085425))}) + self.assertEqual(xyzs[0], expected_xyzs[0]) + self.assertEqual(xyzs[1], expected_xyzs[1]) + + def test_find_equivalent_atoms(self): + """Test the find_equivalent_atoms() function.""" + r_eq_atoms, p_eq_atoms = nmd.find_equivalent_atoms(reaction=self.rxn_1, reactant_only=False) + self.assertEqual(r_eq_atoms, [[1, 2, 3, 4]]) + self.assertEqual(p_eq_atoms, [[2, 3, 4], [6, 1]]) + + r_eq_atoms, p_eq_atoms = nmd.find_equivalent_atoms(reaction=self.rxn_1, reactant_only=True) + self.assertEqual(r_eq_atoms, [[1, 2, 3, 4]]) + self.assertEqual(p_eq_atoms, []) + + r_eq_atoms, _ = nmd.find_equivalent_atoms(reaction=self.rxn_2, reactant_only=True) + self.assertEqual(r_eq_atoms, [[3, 4], [5, 6, 7, 8]]) + + def test_identify_equivalent_atoms_in_molecule(self): + """Test the identify_equivalent_atoms_in_molecule() function.""" + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='C')) + self.assertEqual(equivalent_atoms, [[1, 2, 3, 4]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='OO')) + self.assertEqual(equivalent_atoms, [[0, 1], [2, 3]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='CC')) + self.assertEqual(equivalent_atoms, [[0, 1], [2, 3, 4, 5, 6, 7]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='NCC(CN)CN')) + self.assertEqual(equivalent_atoms, [[0, 4, 6], [3, 5], [7, 8, 14, 15, 18, 19], [9, 10], [12, 13, 16, 17]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='OO'), atom_map=[3, 2, 1, 0]) + self.assertEqual(equivalent_atoms, [[3, 2], [1, 0]]) + + def test_fingerprint_atom(self): + """Test the fingerprint_atom() function.""" + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='[H]')) + self.assertEqual(fp, [1]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='[H][H]')) + self.assertEqual(fp, [1, [1]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=ARCSpecies(label='CH4', smiles='C', xyz=self.ch4_xyz).mol) + self.assertEqual(fp, [6, [1, 1, 1, 1]]) + + fp = nmd.fingerprint_atom(atom_index=1, molecule=ARCSpecies(label='CH4', smiles='C', xyz=self.ch4_xyz).mol) + self.assertEqual(fp, [1, [6, [1, 1, 1]]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=ARCSpecies(label='H2O2', smiles='OO', xyz=self.h2o2_xyz).mol) + self.assertEqual(fp, [8, [8, [1], 1]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [6, [6, [6, [1, 1, 6], 1, 1], 1, 1, 1]]) + + fp = nmd.fingerprint_atom(atom_index=1, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [6, [6, [1, 1, 1]], [6, [6, [1, 1, 6], 1, 1], 1, 1]]) + + fp = nmd.fingerprint_atom(atom_index=15, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [1, [6, [6, [1, 1, 1]], [6, [1, 1, 6], 1]]]) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out b/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out new file mode 100644 index 0000000000..daecc8c452 --- /dev/null +++ b/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out @@ -0,0 +1,1977 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/gridsan/groups/GRPAPI/Software/g16/l1.exe "/state/partition1/user/alongd/a53580-23472872/Gau-13148.inp" -scrdir="/state/partition1/user/alongd/a53580-23472872/" + Entering Link 1 = /home/gridsan/groups/GRPAPI/Software/g16/l1.exe PID= 13151. + + 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 guess=read ub3lyp/cbsb7 freq IOp(7/33=1) scf=(tight, direct) integr + al=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=xqc + ---------------------------------------------------------------------- + 1/10=4,30=1,38=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=12,98=1/2,8; + 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=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/8=1,10=1,25=1,33=1,87=12/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Jul 27 10:05:53 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 + O -0.31327 0.89483 1.11376 + O 0.18212 1.55964 -0.01259 + H -0.55002 1.50579 -0.64407 + N 0.01315 -1.20565 -1.00705 + N 0.1432 -1.37138 0.36643 + H -0.81941 -1.66697 -1.35293 + H 0.8317 -1.44449 -1.55181 + H -0.20086 -0.35729 0.84579 + H 1.1416 -1.38748 0.57544 + + ITRead= 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 16 16 1 14 14 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 2 2 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 10:05:53 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 8 0 -0.313268 0.894833 1.113755 + 2 8 0 0.182121 1.559639 -0.012586 + 3 1 0 -0.550016 1.505794 -0.644069 + 4 7 0 0.013154 -1.205647 -1.007050 + 5 7 0 0.143200 -1.371377 0.366425 + 6 1 0 -0.819406 -1.666974 -1.352930 + 7 1 0 0.831696 -1.444493 -1.551806 + 8 1 0 -0.200859 -0.357293 0.845792 + 9 1 0 1.141597 -1.387479 0.575441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 O 1.398578 0.000000 + 3 H 1.875971 0.968346 0.000000 + 4 N 3.002729 2.943521 2.792996 0.000000 + 5 N 2.429521 2.955676 3.127261 1.389537 0.000000 + 6 H 3.592153 3.634640 3.262133 1.012725 1.992528 + 7 H 3.726742 3.437434 3.381909 1.011839 2.039358 + 8 H 1.285402 2.134974 2.410952 2.049031 1.173259 + 9 H 2.759595 3.154659 3.566481 1.952108 1.020168 + 6 7 8 9 + 6 H 0.000000 + 7 H 1.677852 0.000000 + 8 H 2.632915 2.827835 0.000000 + 9 H 2.764465 2.150458 1.713640 0.000000 + Stoichiometry H5N2O2(2) + Framework group C1[X(H5N2O2)] + Deg. of freedom 21 + 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 8 0 -1.275006 -0.656458 -0.217271 + 2 8 0 -1.463976 0.650010 0.244741 + 3 1 0 -1.239724 1.193859 -0.524436 + 4 7 0 1.456296 0.587219 -0.119103 + 5 7 0 1.134258 -0.749491 0.081665 + 6 1 0 1.953072 0.715591 -0.992228 + 7 1 0 1.926641 1.040462 0.653661 + 8 1 0 -0.004455 -0.848273 -0.183117 + 9 1 0 1.142454 -0.914148 1.088425 + --------------------------------------------------------------------- + Rotational constants (GHZ): 14.0991550 4.1056832 3.3858268 + Leave Link 202 at Thu Jul 27 10:05:53 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 106 symmetry adapted cartesian basis functions of A symmetry. + There are 102 symmetry adapted basis functions of A symmetry. + 102 basis functions, 168 primitive gaussians, 106 cartesian basis functions + 18 alpha electrons 17 beta electrons + nuclear repulsion energy 130.6626316831 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= 9 NActive= 9 NUniq= 9 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 10:05:53 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= 102 RedAO= T EigKep= 5.32D-03 NBF= 102 + NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 + 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= 106 106 106 106 106 MxSgAt= 9 MxSgA2= 9. + Leave Link 302 at Thu Jul 27 10:05:53 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 10:05:53 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 = 0.8096 S= 0.5293 + Leave Link 401 at Thu Jul 27 10:05:53 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=35046739. + 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= 5253 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= 1851424405 LenY= 1851412728 + 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= -262.801787055510 + DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.801787055510 IErMin= 1 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-01 BMatP= 3.71D-01 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 7.097 Goal= None Shift= 0.000 + Gap= 6.098 Goal= None Shift= 0.000 + GapD= 6.098 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.13D-03 MaxDP=4.53D-02 OVMax= 1.40D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.840480219195 Delta-E= -0.038693163685 Rises=F Damp=F + DIIS: error= 8.39D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.840480219195 IErMin= 2 ErrMin= 8.39D-03 + ErrMax= 8.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-02 BMatP= 3.71D-01 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.39D-02 + Coeff-Com: 0.144D+00 0.856D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.132D+00 0.868D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=3.45D-02 DE=-3.87D-02 OVMax= 7.31D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.836530665053 Delta-E= 0.003949554142 Rises=F Damp=F + DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -262.840480219195 IErMin= 2 ErrMin= 8.39D-03 + ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-02 BMatP= 3.87D-02 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.595D+00 0.405D+00 + Coeff: 0.000D+00 0.595D+00 0.405D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=8.89D-04 MaxDP=2.09D-02 DE= 3.95D-03 OVMax= 9.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.847751094972 Delta-E= -0.011220429919 Rises=F Damp=F + DIIS: error= 2.91D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.847751094972 IErMin= 4 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 3.87D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: -0.883D-02 0.283D+00 0.280D+00 0.445D+00 + Coeff-En: 0.000D+00 0.000D+00 0.782D-02 0.992D+00 + Coeff: -0.857D-02 0.275D+00 0.272D+00 0.461D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=2.33D-04 MaxDP=5.12D-03 DE=-1.12D-02 OVMax= 1.42D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -262.848871761749 Delta-E= -0.001120666777 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.848871761749 IErMin= 5 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 5.72D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: -0.462D-02-0.118D+00-0.208D-01 0.628D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.457D-02-0.116D+00-0.206D-01 0.621D-01 0.108D+01 + Gap= 0.230 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=3.59D-03 DE=-1.12D-03 OVMax= 1.18D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -262.849037281511 Delta-E= -0.000165519762 Rises=F Damp=F + DIIS: error= 7.32D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.849037281511 IErMin= 6 ErrMin= 7.32D-04 + ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 4.23D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 + Coeff-Com: -0.886D-03-0.112D+00-0.465D-01-0.389D-01 0.681D+00 0.517D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.879D-03-0.111D+00-0.461D-01-0.386D-01 0.676D+00 0.521D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.38D-05 MaxDP=1.21D-03 DE=-1.66D-04 OVMax= 4.62D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -262.849080979439 Delta-E= -0.000043697928 Rises=F Damp=F + DIIS: error= 2.16D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.849080979439 IErMin= 7 ErrMin= 2.16D-04 + ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.94D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 + Coeff-Com: 0.505D-03-0.324D-01-0.190D-01-0.483D-01 0.126D+00 0.323D+00 + Coeff-Com: 0.651D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.504D-03-0.323D-01-0.190D-01-0.482D-01 0.126D+00 0.322D+00 + Coeff: 0.651D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=5.63D-04 DE=-4.37D-05 OVMax= 2.86D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -262.849088811044 Delta-E= -0.000007831606 Rises=F Damp=F + DIIS: error= 7.47D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.849088811044 IErMin= 8 ErrMin= 7.47D-05 + ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 3.26D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.519D-02-0.527D-02-0.250D-01-0.106D-01 0.109D+00 + Coeff-Com: 0.357D+00 0.580D+00 + Coeff: 0.352D-03-0.519D-02-0.527D-02-0.250D-01-0.106D-01 0.109D+00 + Coeff: 0.357D+00 0.580D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=2.42D-04 DE=-7.83D-06 OVMax= 8.33D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.849089956361 Delta-E= -0.000001145317 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.849089956361 IErMin= 9 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04 0.785D-02 0.333D-02 0.158D-02-0.453D-01-0.477D-01 + Coeff-Com: 0.191D-02 0.370D+00 0.708D+00 + Coeff: 0.191D-04 0.785D-02 0.333D-02 0.158D-02-0.453D-01-0.477D-01 + Coeff: 0.191D-02 0.370D+00 0.708D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.30D-06 MaxDP=1.04D-04 DE=-1.15D-06 OVMax= 6.98D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -262.849090379206 Delta-E= -0.000000422844 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.849090379206 IErMin=10 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-04 0.776D-03 0.874D-03 0.585D-02 0.136D-02-0.220D-01 + Coeff-Com: -0.560D-01-0.121D+00-0.588D-01 0.125D+01 + Coeff: -0.471D-04 0.776D-03 0.874D-03 0.585D-02 0.136D-02-0.220D-01 + Coeff: -0.560D-01-0.121D+00-0.588D-01 0.125D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=7.05D-05 DE=-4.23D-07 OVMax= 4.99D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -262.849090444874 Delta-E= -0.000000065669 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.849090444874 IErMin=11 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 5.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-05-0.570D-03-0.485D-03-0.969D-03 0.203D-02 0.768D-02 + Coeff-Com: 0.682D-02 0.477D-02-0.410D-01-0.201D+00 0.122D+01 + Coeff: 0.554D-05-0.570D-03-0.485D-03-0.969D-03 0.203D-02 0.768D-02 + Coeff: 0.682D-02 0.477D-02-0.410D-01-0.201D+00 0.122D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=1.94D-05 DE=-6.57D-08 OVMax= 1.49D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -262.849090449504 Delta-E= -0.000000004629 Rises=F Damp=F + DIIS: error= 8.73D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.849090449504 IErMin=12 ErrMin= 8.73D-07 + ErrMax= 8.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-05-0.846D-04-0.103D-03-0.458D-03-0.163D-04 0.214D-02 + Coeff-Com: 0.370D-02 0.112D-01 0.371D-02-0.102D+00 0.104D-01 0.107D+01 + Coeff: 0.413D-05-0.846D-04-0.103D-03-0.458D-03-0.163D-04 0.214D-02 + Coeff: 0.370D-02 0.112D-01 0.371D-02-0.102D+00 0.104D-01 0.107D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=6.34D-06 DE=-4.63D-09 OVMax= 4.82D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -262.849090449993 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 3.66D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -262.849090449993 IErMin=13 ErrMin= 3.66D-07 + ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-06 0.801D-04 0.595D-04 0.149D-03-0.334D-03-0.102D-02 + Coeff-Com: -0.103D-02 0.410D-03 0.646D-02 0.236D-01-0.192D+00 0.907D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.539D-06 0.801D-04 0.595D-04 0.149D-03-0.334D-03-0.102D-02 + Coeff: -0.103D-02 0.410D-03 0.646D-02 0.236D-01-0.192D+00 0.907D-01 + Coeff: 0.107D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=3.08D-06 DE=-4.89D-10 OVMax= 2.30D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -262.849090450083 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -262.849090450083 IErMin=14 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 6.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-06 0.881D-05 0.865D-05 0.574D-04-0.805D-05-0.195D-03 + Coeff-Com: -0.403D-03-0.115D-02-0.590D-03 0.115D-01-0.650D-04-0.126D+00 + Coeff-Com: -0.482D-01 0.117D+01 + Coeff: -0.435D-06 0.881D-05 0.865D-05 0.574D-04-0.805D-05-0.195D-03 + Coeff: -0.403D-03-0.115D-02-0.590D-03 0.115D-01-0.650D-04-0.126D+00 + Coeff: -0.482D-01 0.117D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.04D-08 MaxDP=1.08D-06 DE=-9.02D-11 OVMax= 8.84D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -262.849090450095 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 5.00D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -262.849090450095 IErMin=15 ErrMin= 5.00D-08 + ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 7.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-07-0.857D-05-0.487D-05-0.177D-04 0.411D-04 0.990D-04 + Coeff-Com: 0.112D-03-0.224D-03-0.763D-03-0.181D-02 0.240D-01-0.182D-01 + Coeff-Com: -0.149D+00 0.942D-01 0.105D+01 + Coeff: 0.306D-07-0.857D-05-0.487D-05-0.177D-04 0.411D-04 0.990D-04 + Coeff: 0.112D-03-0.224D-03-0.763D-03-0.181D-02 0.240D-01-0.182D-01 + Coeff: -0.149D+00 0.942D-01 0.105D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=3.18D-07 DE=-1.19D-11 OVMax= 2.45D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -262.849090450096 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.36D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -262.849090450096 IErMin=16 ErrMin= 1.36D-08 + ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D-07-0.130D-05-0.733D-06-0.716D-05 0.413D-05 0.145D-04 + Coeff-Com: 0.571D-04 0.871D-04 0.134D-03-0.124D-02-0.834D-03 0.151D-01 + Coeff-Com: 0.781D-02-0.120D+00-0.457D-01 0.114D+01 + Coeff: 0.481D-07-0.130D-05-0.733D-06-0.716D-05 0.413D-05 0.145D-04 + Coeff: 0.571D-04 0.871D-04 0.134D-03-0.124D-02-0.834D-03 0.151D-01 + Coeff: 0.781D-02-0.120D+00-0.457D-01 0.114D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=4.84D-09 MaxDP=7.55D-08 DE=-9.09D-13 OVMax= 5.99D-07 + + SCF Done: E(UB3LYP) = -262.849090450 A.U. after 16 cycles + NFock= 16 Conv=0.48D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 + = 0.00000000000 + KE= 2.622250560903D+02 PE=-8.812176640859D+02 EE= 2.254808858623D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7558, after 0.7500 + Leave Link 502 at Thu Jul 27 10:05:57 2023, MaxMem= 1879048192 cpu: 27.2 elap: 3.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 10:05:57 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: 1 102 + NBasis= 102 NAE= 18 NBE= 17 NFC= 0 NFV= 0 + NROrb= 102 NOA= 18 NOB= 17 NVA= 84 NVB= 85 + Leave Link 801 at Thu Jul 27 10:05:57 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1101.exe) + Using compressed storage, NAtomX= 9. + Will process 10 centers per pass. + Leave Link 1101 at Thu Jul 27 10:05:58 2023, MaxMem= 1879048192 cpu: 1.2 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 10:05:58 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= 9. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 1879047354. + G2DrvN: will do 10 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 10:06:02 2023, MaxMem= 1879048192 cpu: 34.2 elap: 4.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + 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. + 2697 words used for storage of precomputed grid. + Keep R1 and R2 ints in memory in canonical form, NReq=35027508. + 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= 5253 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 27 vectors produced by pass 0 Test12= 9.86D-15 3.33D-09 XBig12= 3.47D+02 1.77D+01. + AX will form 27 AO Fock derivatives at one time. + 27 vectors produced by pass 1 Test12= 9.86D-15 3.33D-09 XBig12= 6.49D+01 1.31D+00. + 27 vectors produced by pass 2 Test12= 9.86D-15 3.33D-09 XBig12= 2.07D+00 3.71D-01. + 27 vectors produced by pass 3 Test12= 9.86D-15 3.33D-09 XBig12= 2.94D-02 2.72D-02. + 27 vectors produced by pass 4 Test12= 9.86D-15 3.33D-09 XBig12= 2.58D-04 2.12D-03. + 27 vectors produced by pass 5 Test12= 9.86D-15 3.33D-09 XBig12= 1.65D-06 1.75D-04. + 18 vectors produced by pass 6 Test12= 9.86D-15 3.33D-09 XBig12= 4.49D-09 8.73D-06. + 3 vectors produced by pass 7 Test12= 9.86D-15 3.33D-09 XBig12= 9.46D-12 4.12D-07. + 2 vectors produced by pass 8 Test12= 9.86D-15 3.33D-09 XBig12= 2.88D-14 2.04D-08. + InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 + Solved reduced A of dimension 185 with 30 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 41.52 Bohr**3. + 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 10:06:07 2023, MaxMem= 1879048192 cpu: 42.9 elap: 5.4 + (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) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.16676 -19.13529 -14.36802 -14.34835 -1.10752 + Alpha occ. eigenvalues -- -0.99958 -0.84132 -0.77237 -0.56788 -0.53068 + Alpha occ. eigenvalues -- -0.49876 -0.47467 -0.41546 -0.38170 -0.36075 + Alpha occ. eigenvalues -- -0.27453 -0.25812 -0.21589 + Alpha virt. eigenvalues -- 0.01334 0.04745 0.06096 0.08355 0.10850 + Alpha virt. eigenvalues -- 0.20209 0.24285 0.31527 0.37097 0.39924 + Alpha virt. eigenvalues -- 0.41431 0.44247 0.53688 0.55092 0.61702 + Alpha virt. eigenvalues -- 0.66700 0.69219 0.71203 0.76494 0.77388 + Alpha virt. eigenvalues -- 0.81266 0.83869 0.87346 0.92025 0.99486 + Alpha virt. eigenvalues -- 1.08999 1.10353 1.13985 1.24656 1.34065 + Alpha virt. eigenvalues -- 1.37633 1.39202 1.49165 1.52228 1.58232 + Alpha virt. eigenvalues -- 1.60181 1.67833 1.70113 1.74595 1.77024 + Alpha virt. eigenvalues -- 1.86464 1.93714 1.95242 2.17145 2.19749 + Alpha virt. eigenvalues -- 2.27112 2.34792 2.35825 2.44341 2.48227 + Alpha virt. eigenvalues -- 2.56013 2.61230 2.64232 2.65745 2.68166 + Alpha virt. eigenvalues -- 2.70112 2.73137 2.84189 2.90527 2.95036 + Alpha virt. eigenvalues -- 3.02007 3.11596 3.14033 3.26139 3.33577 + Alpha virt. eigenvalues -- 3.50630 3.64547 3.71589 3.80325 3.83656 + Alpha virt. eigenvalues -- 4.12922 4.47381 4.64322 4.70999 4.79301 + Alpha virt. eigenvalues -- 4.81895 5.08976 5.27404 5.32638 5.79897 + Alpha virt. eigenvalues -- 35.42173 35.46279 49.74888 49.78032 + Beta occ. eigenvalues -- -19.16308 -19.12425 -14.36346 -14.33950 -1.09412 + Beta occ. eigenvalues -- -0.98637 -0.82159 -0.75500 -0.56295 -0.51986 + Beta occ. eigenvalues -- -0.49194 -0.45281 -0.40570 -0.35177 -0.33461 + Beta occ. eigenvalues -- -0.24994 -0.22776 + Beta virt. eigenvalues -- -0.10694 0.01549 0.05114 0.06438 0.08783 + Beta virt. eigenvalues -- 0.11442 0.20969 0.24876 0.31867 0.37514 + Beta virt. eigenvalues -- 0.40509 0.41724 0.44603 0.54899 0.56447 + Beta virt. eigenvalues -- 0.63085 0.67068 0.70360 0.71755 0.77060 + Beta virt. eigenvalues -- 0.78198 0.81593 0.84335 0.88677 0.92934 + Beta virt. eigenvalues -- 1.00273 1.09874 1.10795 1.14696 1.25090 + Beta virt. eigenvalues -- 1.34457 1.38080 1.39699 1.49671 1.52799 + Beta virt. eigenvalues -- 1.58301 1.60360 1.68188 1.70352 1.74958 + Beta virt. eigenvalues -- 1.78070 1.87367 1.94652 1.95349 2.18214 + Beta virt. eigenvalues -- 2.20532 2.28241 2.35216 2.36044 2.44740 + Beta virt. eigenvalues -- 2.49952 2.57660 2.61952 2.65045 2.65781 + Beta virt. eigenvalues -- 2.68977 2.71541 2.73568 2.85268 2.92283 + Beta virt. eigenvalues -- 2.97434 3.02654 3.12778 3.14585 3.28443 + Beta virt. eigenvalues -- 3.34003 3.52647 3.65670 3.73167 3.81104 + Beta virt. eigenvalues -- 3.85759 4.14771 4.49319 4.64858 4.71622 + Beta virt. eigenvalues -- 4.80381 4.83394 5.10682 5.28231 5.34416 + Beta virt. eigenvalues -- 5.80731 35.43048 35.46789 49.75313 49.79062 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.220626 0.056138 -0.036835 -0.000073 -0.070336 0.000550 + 2 O 0.056138 7.911704 0.282079 0.006071 -0.002994 0.000682 + 3 H -0.036835 0.282079 0.489245 0.013293 -0.001627 -0.000515 + 4 N -0.000073 0.006071 0.013293 6.420744 0.230066 0.369439 + 5 N -0.070336 -0.002994 -0.001627 0.230066 6.628964 -0.045546 + 6 H 0.000550 0.000682 -0.000515 0.369439 -0.045546 0.472413 + 7 H -0.000905 0.002191 -0.000789 0.372658 -0.030138 -0.038688 + 8 H 0.140609 -0.024158 -0.002929 -0.038767 0.272901 -0.001955 + 9 H 0.008064 0.000390 0.000465 -0.035629 0.348157 0.007462 + 7 8 9 + 1 O -0.000905 0.140609 0.008064 + 2 O 0.002191 -0.024158 0.000390 + 3 H -0.000789 -0.002929 0.000465 + 4 N 0.372658 -0.038767 -0.035629 + 5 N -0.030138 0.272901 0.348157 + 6 H -0.038688 -0.001955 0.007462 + 7 H 0.488210 0.005923 -0.019342 + 8 H 0.005923 0.385488 -0.031485 + 9 H -0.019342 -0.031485 0.513745 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 O 0.459844 -0.051712 0.000224 0.012215 -0.047012 -0.000658 + 2 O -0.051712 0.160613 0.000259 -0.012550 0.013352 0.000337 + 3 H 0.000224 0.000259 -0.005388 0.000564 -0.001497 -0.000137 + 4 N 0.012215 -0.012550 0.000564 0.285184 -0.096053 -0.005920 + 5 N -0.047012 0.013352 -0.001497 -0.096053 0.497705 -0.003277 + 6 H -0.000658 0.000337 -0.000137 -0.005920 -0.003277 0.012883 + 7 H -0.000461 0.000424 -0.000146 -0.003433 -0.000342 0.003399 + 8 H -0.011305 0.002560 0.000582 0.000680 0.019226 -0.000061 + 9 H 0.002520 -0.001132 0.000107 0.001241 0.000418 -0.000945 + 7 8 9 + 1 O -0.000461 -0.011305 0.002520 + 2 O 0.000424 0.002560 -0.001132 + 3 H -0.000146 0.000582 0.000107 + 4 N -0.003433 0.000680 0.001241 + 5 N -0.000342 0.019226 0.000418 + 6 H 0.003399 -0.000061 -0.000945 + 7 H -0.003154 0.000221 -0.000454 + 8 H 0.000221 -0.036998 -0.000239 + 9 H -0.000454 -0.000239 -0.012678 + Mulliken charges and spin densities: + 1 2 + 1 O -0.317840 0.363655 + 2 O -0.232104 0.112151 + 3 H 0.257613 -0.005432 + 4 N -0.337801 0.181928 + 5 N -0.329447 0.382519 + 6 H 0.236156 0.005623 + 7 H 0.220880 -0.003945 + 8 H 0.294372 -0.025335 + 9 H 0.208172 -0.011163 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.317840 0.363655 + 2 O 0.025508 0.106719 + 4 N 0.119235 0.183605 + 5 N 0.173097 0.346021 + APT charges: + 1 + 1 O 0.021694 + 2 O -0.275305 + 3 H 0.189009 + 4 N -0.154009 + 5 N 0.029075 + 6 H 0.099923 + 7 H 0.156393 + 8 H -0.213827 + 9 H 0.147048 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.021694 + 2 O -0.086297 + 4 N 0.102307 + 5 N -0.037704 + Electronic spatial extent (au): = 358.7399 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.8095 Y= 2.3893 Z= -0.0122 Tot= 4.4968 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.1734 YY= -23.6443 ZZ= -21.4923 + XY= 1.3549 XZ= 2.5440 YZ= -2.9156 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0700 YY= -0.5410 ZZ= 1.6110 + XY= 1.3549 XZ= 2.5440 YZ= -2.9156 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 10.5740 YYY= 6.0184 ZZZ= 0.8050 XYY= -1.5902 + XXY= 11.1512 XXZ= -1.1787 XZZ= 4.1178 YZZ= 1.5445 + YYZ= 0.2412 XYZ= 0.8196 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -282.9674 YYYY= -89.7651 ZZZZ= -29.1518 XXXY= 14.7290 + XXXZ= 2.9065 YYYX= 1.1712 YYYZ= -2.8936 ZZZX= 0.9346 + ZZZY= -3.6688 XXYY= -61.1571 XXZZ= -44.4437 YYZZ= -18.3455 + XXYZ= -5.2888 YYXZ= 5.3088 ZZXY= 1.1943 + N-N= 1.306626316831D+02 E-N=-8.812176642542D+02 KE= 2.622250560903D+02 + Exact polarizability: 69.269 0.201 32.357 1.253 -1.185 22.929 + Approx polarizability: 107.581 2.530 50.019 -0.086 0.534 31.322 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.01416 -8.58586 -3.06365 -2.86393 + 2 O(17) 0.01524 -9.23930 -3.29681 -3.08190 + 3 H(1) -0.00222 -9.90909 -3.53581 -3.30532 + 4 N(14) 0.08207 26.51563 9.46144 8.84466 + 5 N(14) 0.00528 1.70703 0.60911 0.56940 + 6 H(1) 0.00485 21.67768 7.73514 7.23090 + 7 H(1) -0.00063 -2.80234 -0.99995 -0.93476 + 8 H(1) -0.01795 -80.21603 -28.62307 -26.75719 + 9 H(1) -0.00592 -26.47731 -9.44776 -8.83188 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.539702 -0.864895 -0.674806 + 2 Atom 0.624632 -0.334087 -0.290544 + 3 Atom -0.008921 0.005599 0.003322 + 4 Atom 0.358637 -0.097078 -0.261560 + 5 Atom 0.899407 -0.367849 -0.531558 + 6 Atom -0.003534 -0.015883 0.019417 + 7 Atom -0.000486 -0.004292 0.004778 + 8 Atom 0.148130 -0.074950 -0.073180 + 9 Atom -0.013503 -0.037792 0.051295 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.129383 0.690155 0.048006 + 2 Atom 0.036571 0.193953 -0.019693 + 3 Atom 0.001069 -0.001318 -0.023339 + 4 Atom -0.305530 0.039960 -0.017486 + 5 Atom -0.522017 -0.129238 0.033078 + 6 Atom 0.003127 -0.016468 -0.013349 + 7 Atom 0.008024 0.016868 0.020249 + 8 Atom 0.007337 0.043772 0.008662 + 9 Atom -0.012942 0.000939 -0.018698 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.8828 63.876 22.793 21.307 0.1596 0.7039 -0.6921 + 1 O(17) Bbb -0.8617 62.350 22.248 20.798 -0.2300 0.7083 0.6674 + Bcc 1.7444 -126.226 -45.041 -42.105 0.9600 0.0527 0.2749 + + Baa -0.3592 25.993 9.275 8.670 -0.1564 0.7401 0.6540 + 2 O(17) Bbb -0.3058 22.130 7.897 7.382 -0.1258 -0.6717 0.7300 + Bcc 0.6651 -48.123 -17.172 -16.052 0.9796 0.0320 0.1982 + + Baa -0.0189 -10.090 -3.600 -3.366 0.0218 0.6889 0.7245 + 3 H(1) Bbb -0.0090 -4.798 -1.712 -1.601 0.9987 -0.0481 0.0157 + Bcc 0.0279 14.888 5.312 4.966 0.0457 0.7232 -0.6891 + + Baa -0.2644 -10.196 -3.638 -3.401 -0.1216 -0.1191 0.9854 + 4 N(14) Bbb -0.2500 -9.641 -3.440 -3.216 0.4344 0.8863 0.1607 + Bcc 0.5144 19.838 7.079 6.617 0.8925 -0.4476 0.0560 + + Baa -0.5628 -21.706 -7.745 -7.240 0.3276 0.7891 0.5197 + 5 N(14) Bbb -0.5348 -20.625 -7.359 -6.880 -0.1105 -0.5142 0.8505 + Bcc 1.0976 42.331 15.105 14.120 0.9383 -0.3361 -0.0813 + + Baa -0.0208 -11.113 -3.965 -3.707 0.1997 0.9027 0.3811 + 6 H(1) Bbb -0.0109 -5.821 -2.077 -1.942 0.8820 -0.3351 0.3314 + Bcc 0.0317 16.934 6.042 5.649 -0.4269 -0.2700 0.8631 + + Baa -0.0219 -11.658 -4.160 -3.889 -0.2969 -0.6601 0.6900 + 7 H(1) Bbb -0.0096 -5.126 -1.829 -1.710 0.8145 -0.5522 -0.1778 + Bcc 0.0315 16.785 5.989 5.599 0.4984 0.5093 0.7016 + + Baa -0.0862 -45.985 -16.409 -15.339 -0.1371 -0.5470 0.8258 + 8 H(1) Bbb -0.0706 -37.681 -13.445 -12.569 -0.1344 0.8362 0.5316 + Bcc 0.1568 83.666 29.854 27.908 0.9814 0.0381 0.1882 + + Baa -0.0463 -24.722 -8.821 -8.246 0.3570 0.9181 0.1724 + 9 H(1) Bbb -0.0089 -4.752 -1.695 -1.585 0.9327 -0.3401 -0.1202 + Bcc 0.0552 29.474 10.517 9.831 0.0517 -0.2037 0.9777 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Jul 27 10:06:07 2023, MaxMem= 1879048192 cpu: 1.0 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + SCFChk: SCF convergence 4.84D-09 required 1.00D-08 + ... and contract with generalized density number 0. + Compute integral second derivatives. + Entering OneElI... + Calculate overlap and kinetic energy integrals + NBasis = 106 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + PrSmSu: IncTry= 512 NBBP= 820 NTPThr= 100 NPartT= 8 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + IPart= 7 NShTot= 88 NBatch= 22 AvBLen= 4.0 + IPart= 5 NShTot= 92 NBatch= 24 AvBLen= 3.8 + IPart= 6 NShTot= 92 NBatch= 24 AvBLen= 3.8 + IPart= 4 NShTot= 94 NBatch= 26 AvBLen= 3.6 + IPart= 3 NShTot= 105 NBatch= 32 AvBLen= 3.3 + IPart= 2 NShTot= 110 NBatch= 35 AvBLen= 3.1 + IPart= 1 NShTot= 118 NBatch= 40 AvBLen= 3.0 + IPart= 0 NShTot= 121 NBatch= 42 AvBLen= 2.9 + PrSmSu: NxtVal= 9. + Entering OneElI... + Calculate potential energy integrals + NBasis = 106 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + PrSmSu: IncTry= 512 NBBP= 7209 NTPThr= 100 NPartT= 8 Incr= 9 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 9. + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + IPart= 6 NShTot= 810 NBatch= 90 AvBLen= 9.0 + IPart= 7 NShTot= 756 NBatch= 84 AvBLen= 9.0 + IPart= 5 NShTot= 828 NBatch= 92 AvBLen= 9.0 + IPart= 4 NShTot= 882 NBatch= 98 AvBLen= 9.0 + IPart= 1 NShTot= 999 NBatch= 111 AvBLen= 9.0 + IPart= 3 NShTot= 936 NBatch= 104 AvBLen= 9.0 + IPart= 0 NShTot= 1062 NBatch= 118 AvBLen= 9.0 + IPart= 2 NShTot= 936 NBatch= 104 AvBLen= 9.0 + PrSmSu: NxtVal= 73. + Polarizability after L701: + 1 2 3 + 1 0.692690D+02 + 2 0.201340D+00 0.323566D+02 + 3 0.125315D+01 -0.118473D+01 0.229291D+02 + Dipole Derivatives after L701: + 1 2 3 4 5 + 1 0.402506D+00 -0.133978D+01 -0.414150D+00 -0.319187D+00 0.124798D+01 + 2 -0.682171D-01 -0.984923D-02 -0.432534D-02 0.648436D-01 -0.424054D+00 + 3 0.320216D-01 0.783675D-01 -0.327574D+00 -0.866824D-01 -0.938433D-01 + 6 7 8 9 10 + 1 0.248186D+00 0.225913D+00 -0.682331D-01 0.160384D+00 0.445524D-01 + 2 -0.468903D-01 -0.490234D-01 0.196320D+00 0.107940D-01 0.153577D+00 + 3 -0.826747D-01 0.775186D-01 0.214584D-01 0.144793D+00 -0.624688D-01 + 11 12 13 14 15 + 1 -0.114846D+01 0.199805D+00 0.348281D+00 0.131376D+01 0.149860D+00 + 2 -0.416192D+00 0.364924D-01 0.252010D+00 -0.136094D+00 -0.645441D-01 + 3 0.194115D-01 -0.903876D-01 0.144138D-01 0.117301D-01 -0.124963D+00 + 16 17 18 19 20 + 1 -0.424664D-01 0.691587D-01 -0.137356D+00 0.162996D+00 0.408450D-02 + 2 -0.109024D+00 0.195213D+00 -0.320296D-01 -0.140370D+00 0.181183D+00 + 3 0.847919D-01 -0.272036D-01 0.147022D+00 -0.467720D-01 0.241709D-01 + 21 22 23 24 25 + 1 0.422719D-01 -0.104110D+01 -0.449483D-01 -0.316734D+00 0.218507D+00 + 2 -0.557633D-03 -0.321372D-01 0.209873D+00 0.780776D-01 -0.716587D-01 + 3 0.124999D+00 -0.239737D-01 0.148621D-01 0.189750D+00 0.111510D-01 + 26 27 + 1 -0.335671D-01 0.677333D-01 + 2 0.203601D+00 0.229829D-01 + 3 -0.489536D-01 0.190357D-01 + Hessian after L701: + 1 2 3 4 5 + 1 0.349072D+01 + 2 0.126746D+01 -0.641875D+00 + 3 0.140840D+00 -0.275888D+01 0.634817D+01 + 4 -0.523806D+01 -0.126181D+01 -0.415761D+00 0.906227D+01 + 5 -0.126959D+01 0.316521D+01 0.299440D+01 0.988003D+00 0.995193D+00 + 6 -0.416232D+00 0.304524D+01 -0.400198D+01 0.135276D+01 -0.106666D+01 + 7 0.127330D+00 0.118648D+00 -0.319340D-01 -0.519562D+01 0.485964D+00 + 8 0.729989D-01 -0.139766D+00 -0.259265D+00 0.616122D+00 -0.345300D+01 + 9 -0.404818D-01 -0.308419D+00 0.268318D+00 -0.751464D+00 -0.191289D+01 + 10 0.468104D+00 0.325985D+00 0.571619D-01 0.652738D+00 0.295816D-01 + 11 0.357154D+00 -0.235362D+00 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Link 701 at Thu Jul 27 10:06:08 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 10:06:08 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. + ICntrl= 100127. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 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= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. + FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. + PrismS was handed 1878958862 working-precision words and 817 shell-pairs + FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F + NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 + IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 + IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 + IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 + IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 + INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 + NCel replicated for PrismC: 1 + CoulSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + CoulSu: IncTry= 1024 NBBP= 334153 NTPThr= 100 NPartT= 8 Incr= 417 LDynOK=F GPUOK=F. + CoulSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 + DoSpLW=F IThBeg= 0 IThEnd= 7. + Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + IPart= 5 NShTot= 39239 NShNF= 39239 NShFF= 0 MinMC= 7 + NShCPU= 39239 NBCPU= 1305 AvBCPU= 30.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 4 NShTot= 35707 NShNF= 35707 NShFF= 0 MinMC= 7 + NShCPU= 35707 NBCPU= 1118 AvBCPU= 31.9 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 2 NShTot= 35437 NShNF= 35437 NShFF= 0 MinMC= 7 + NShCPU= 35437 NBCPU= 1173 AvBCPU= 30.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 3 NShTot= 35045 NShNF= 35045 NShFF= 0 MinMC= 7 + NShCPU= 35045 NBCPU= 1082 AvBCPU= 32.4 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 6 NShTot= 36755 NShNF= 36755 NShFF= 0 MinMC= 7 + NShCPU= 36755 NBCPU= 1206 AvBCPU= 30.5 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 7 NShTot= 37130 NShNF= 37130 NShFF= 0 MinMC= 7 + NShCPU= 37130 NBCPU= 1226 AvBCPU= 30.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 1 NShTot= 32113 NShNF= 32113 NShFF= 0 MinMC= 7 + NShCPU= 32113 NBCPU= 1272 AvBCPU= 25.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 0 NShTot= 35498 NShNF= 35498 NShFF= 0 MinMC= 7 + NShCPU= 35498 NBCPU= 1172 AvBCPU= 30.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + CoulSu: NxtVal= 355285 LenVP= 234850149 MinMC= 7. + ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. + Remaining memory in FofDFT 1791.98 Mw + CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. + CalDSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + CalDSu: NPrtUS= 8 ThrOK=T IAlg=1 DoDPD=T LenP= 5671 LenD1P= 0 GPUOK=F + ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. + IPart= 5 22657 of 24984 points in 24 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 0 22173 of 23816 points in 22 batches and 150 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 7 22775 of 24638 points in 23 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 1 22987 of 24892 points in 23 batches and 133 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 2 21288 of 22982 points in 20 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 3 23689 of 26582 points in 26 batches and 144 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 6 25483 of 27962 points in 25 batches and 135 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 4 24222 of 26078 points in 23 batches and 109 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + Polarizability after L703: + 1 2 3 + 1 0.692690D+02 + 2 0.201340D+00 0.323566D+02 + 3 0.125315D+01 -0.118473D+01 0.229291D+02 + Dipole Derivatives after L703: + 1 2 3 4 5 + 1 0.402506D+00 -0.133978D+01 -0.414150D+00 -0.319187D+00 0.124798D+01 + 2 -0.682171D-01 -0.984923D-02 -0.432534D-02 0.648436D-01 -0.424054D+00 + 3 0.320216D-01 0.783675D-01 -0.327574D+00 -0.866824D-01 -0.938433D-01 + 6 7 8 9 10 + 1 0.248186D+00 0.225913D+00 -0.682331D-01 0.160384D+00 0.445524D-01 + 2 -0.468903D-01 -0.490234D-01 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0.332997D-03 -0.270785D-03 0.249481D-02 + 27 -0.105727D-02 0.129995D-02 0.184196D-02 0.352522D-03 -0.452629D-03 + 21 22 23 24 25 + 21 0.302263D+00 + 22 0.388243D-02 -0.480894D-01 + 23 0.129213D-02 0.247021D-01 0.929674D-01 + 24 0.527656D-03 0.267686D-02 0.325201D-02 0.641345D-01 + 25 0.155642D-02 -0.245009D-02 0.363597D-02 -0.269403D-01 0.340292D-01 + 26 0.138252D-02 0.692265D-02 0.144635D-02 -0.353316D-02 0.184203D-01 + 27 0.371083D-02 0.775231D-02 -0.399213D-03 -0.101656D-01 0.136442D-01 + 26 27 + 26 0.678395D-01 + 27 -0.642502D-01 0.418641D+00 + Leave Link 703 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 57.9 elap: 7.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + FrcOut: + IF = 55 IFX = 82 IFXYZ = 109 + IFFX = 136 IFFFX = 514 IFLen = 27 + IFFLen= 378 IFFFLn= 0 IEDerv= 514 + LEDerv= 1349 IFroze= 2203 ICStrt= 23323 + Dipole = 1.49876966D+00 9.40028646D-01-4.80169051D-03 + DipoleDeriv = 4.02505947D-01-6.82171313D-02 3.20215902D-02 + -1.33978051D+00-9.84923297D-03 7.83674639D-02 + -4.14149534D-01-4.32534315D-03-3.27573805D-01 + -3.19187386D-01 6.48435800D-02-8.66823801D-02 + 1.24798401D+00-4.24054320D-01-9.38433061D-02 + 2.48185549D-01-4.68902979D-02-8.26747451D-02 + 2.25912875D-01-4.90233825D-02 7.75185737D-02 + -6.82331478D-02 1.96320140D-01 2.14584000D-02 + 1.60384070D-01 1.07940455D-02 1.44792653D-01 + 4.45523752D-02 1.53576853D-01-6.24687573D-02 + -1.14845865D+00-4.16192211D-01 1.94115089D-02 + 1.99805008D-01 3.64924203D-02-9.03875668D-02 + 3.48281452D-01 2.52010206D-01 1.44138278D-02 + 1.31376049D+00-1.36093705D-01 1.17300949D-02 + 1.49859726D-01-6.45441230D-02-1.24963111D-01 + -4.24663591D-02-1.09024381D-01 8.47918736D-02 + 6.91586591D-02 1.95213172D-01-2.72035925D-02 + -1.37356392D-01-3.20295756D-02 1.47022256D-01 + 1.62996361D-01-1.40369874D-01-4.67720453D-02 + 4.08450085D-03 1.81182716D-01 2.41708891D-02 + 4.22719428D-02-5.57633466D-04 1.24999007D-01 + -1.04110195D+00-3.21371636D-02-2.39736661D-02 + -4.49482819D-02 2.09872790D-01 1.48620955D-02 + -3.16733709D-01 7.80776457D-02 1.89749629D-01 + 2.18506685D-01-7.16587067D-02 1.11509836D-02 + -3.35670714D-02 2.03600652D-01-4.89535538D-02 + 6.77333384D-02 2.29828616D-02 1.90356818D-02 + Polarizability= 6.92690007D+01 2.01339502D-01 3.23566419D+01 + 1.25315254D+00-1.18472812D+00 2.29290949D+01 + Quadrupole =-7.95544249D-01-4.02222765D-01 1.19776701D+00 + 1.00731700D+00 1.89139812D+00-2.16764731D+00 + VibFq2-Diag1: N= 27 IV= 10 MDV= 1879021795 NE2= 69593399 + Full mass-weighted force constant matrix: + Low frequencies ----1350.1119 -5.7523 -0.0010 -0.0007 -0.0007 2.0678 + Low frequencies --- 3.7411 96.7045 123.8743 + OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00 + OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 6.60D-17 + OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.49D-01 ElMax1N= 4.49D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 2.17D-16 + OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.09D-01 ElMax1N= 5.09D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.22D-17 + OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.63D-01 ElMax1N= 4.63D-01 + OrtVCM: Ph=1 IPass= 1 DotMx1= 5.09D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 2.32D-16 + OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 7.05D-01 DotN= 7.05D-01 ElMax1= 7.05D-01 ElMax1N= 7.05D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 9.93D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 2.87D-17 + OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 5.62D-01 DotN= 5.62D-01 ElMax1= 5.62D-01 ElMax1N= 5.62D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 8.48D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 2.39D-17 + OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 3.66D-01 DotN= 3.66D-01 ElMax1= 3.66D-01 ElMax1N= 3.66D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 2.31D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 1.57D-17 + OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 6.37D-01 DotN= 6.37D-01 ElMax1= 6.37D-01 ElMax1N= 6.37D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 5.57D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 1.70D-01 DotN= 1.70D-01 ElMax1= 1.84D-01 ElMax1N= 1.84D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 4.51D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 3.38D-17 + OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 8.45D-02 DotN= 8.45D-02 ElMax1= 2.23D-01 ElMax1N= 2.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.99D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 5.67D-17 + OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 9.02D-01 DotN= 9.02D-01 ElMax1= 9.02D-01 ElMax1N= 9.02D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 4.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 6.29D-17 + OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 7.12D-01 DotN= 7.12D-01 ElMax1= 7.12D-01 ElMax1N= 7.12D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 7.68D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 7.89D-17 + OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 3.20D-01 DotN= 3.20D-01 ElMax1= 3.20D-01 ElMax1N= 3.20D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 4.07D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 2.42D-01 DotN= 2.42D-01 ElMax1= 2.47D-01 ElMax1N= 2.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 1.62D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 2.78D-17 + OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 5.06D-01 DotN= 5.06D-01 ElMax1= 5.06D-01 ElMax1N= 5.06D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 2.79D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 5.29D-17 + OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 2.28D-01 DotN= 2.28D-01 ElMax1= 2.60D-01 ElMax1N= 2.60D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 4.43D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 1.46D-16 + OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 1.68D-01 DotN= 1.68D-01 ElMax1= 2.39D-01 ElMax1N= 2.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 5.44D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 2.21D-01 DotN= 2.21D-01 ElMax1= 2.33D-01 ElMax1N= 2.33D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 4.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 1.32D-16 + OrtVCM: IS= 1 I= 15 IndO= 21 Dot= 1.67D-01 DotN= 1.67D-01 ElMax1= 2.39D-01 ElMax1N= 2.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 1 DotMx2= 4.79D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 2 DotMx2= 5.60D-17 + OrtVCM: IS= 1 I= 16 IndO= 22 Dot= 3.98D-01 DotN= 3.98D-01 ElMax1= 3.98D-01 ElMax1N= 3.98D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 1 DotMx2= 4.34D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 2 DotMx2= 1.66D-16 + OrtVCM: IS= 1 I= 17 IndO= 23 Dot= 3.33D-01 DotN= 3.33D-01 ElMax1= 3.33D-01 ElMax1N= 3.33D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 1 DotMx2= 4.45D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 2 DotMx2= 2.78D-16 + OrtVCM: IS= 1 I= 18 IndO= 24 Dot= 5.82D-01 DotN= 5.82D-01 ElMax1= 5.82D-01 ElMax1N= 5.82D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 1 DotMx2= 5.03D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 2 DotMx2= 5.21D-17 + OrtVCM: IS= 1 I= 19 IndO= 25 Dot= 2.63D-01 DotN= 2.63D-01 ElMax1= 2.75D-01 ElMax1N= 2.75D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 1 DotMx2= 5.36D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 2 DotMx2= 1.46D-16 + OrtVCM: IS= 1 I= 20 IndO= 26 Dot= 1.86D-01 DotN= 1.86D-01 ElMax1= 3.09D-01 ElMax1N= 3.09D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 1 DotMx2= 5.87D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 2 DotMx2= 2.49D-16 + OrtVCM: IS= 1 I= 21 IndO= 0 Dot= 1.47D-31 DotN= 1.47D-31 ElMax1= 1.56D-16 ElMax1N= 1.56D-16 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 21 NNew= 20 + OrtVCM: Ph=1 IPass= 1 DotMx1= 5.82D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 2.46D-16 + OrtVCM: IS= 1 I= 1 IndO= 27 Dot= 2.24D-01 DotN= 2.24D-01 ElMax1= 2.48D-01 ElMax1N= 2.48D-01 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 21 NDo= 1 NNew= 1 + VibFq2-Diag2: N= 21 IV= 10 MDV= 1879021795 NE2= 89477227 + ****** 1 imaginary frequencies (negative Signs) ****** + Dipole derivative wrt mode 1: -3.49902D+01 -3.71791D+00 3.67211D-01 + Vibrational polarizability contributions from mode 1 18.0753552 0.2040763 0.0019908 + Dipole derivative wrt mode 2: -1.87840D+00 -1.34438D+00 -1.87715D+00 + Vibrational polarizability contributions from mode 2 10.1535212 5.2009883 10.1400693 + Dipole derivative wrt mode 3: -2.82837D-01 -2.72121D-01 -9.06279D-01 + Vibrational polarizability contributions from mode 3 0.1402954 0.1298659 1.4404423 + Dipole derivative wrt mode 4: -6.23240D+00 1.77816D+00 1.17151D+00 + Vibrational polarizability contributions from mode 4 17.0543674 1.3882532 0.6025846 + Dipole derivative wrt mode 5: -3.25667D+00 -8.69599D-01 -5.34346D+00 + Vibrational polarizability contributions from mode 5 2.5932618 0.1849005 6.9814445 + Dipole derivative wrt mode 6: 9.56325D+00 -2.68281D+00 1.34399D+00 + Vibrational polarizability contributions from mode 6 19.0619083 1.5001459 0.3764869 + Dipole derivative wrt mode 7: -4.43623D+00 -2.98369D+00 -2.03613D+00 + Vibrational polarizability contributions from mode 7 1.9921667 0.9011635 0.4196723 + Dipole derivative wrt mode 8: 5.17554D-01 5.91424D+00 -2.82349D+00 + Vibrational polarizability contributions from mode 8 0.0143530 1.8742645 0.4271733 + Dipole derivative wrt mode 9: 2.97046D+00 -6.47526D+00 2.75764D+00 + Vibrational polarizability contributions from mode 9 0.3618845 1.7196402 0.3118879 + Dipole derivative wrt mode 10: 1.13692D+01 -5.93859D+00 -1.46599D+00 + Vibrational polarizability contributions from mode 10 3.4089882 0.9301007 0.0566792 + Dipole derivative wrt mode 11: -3.33518D+00 3.47304D+00 1.13512D+00 + Vibrational polarizability contributions from mode 11 0.2269817 0.2461343 0.0262929 + Dipole derivative wrt mode 12: 7.43728D+00 5.58861D-01 5.81463D-01 + Vibrational polarizability contributions from mode 12 1.1087303 0.0062604 0.0067771 + Dipole derivative wrt mode 13: 3.59715D+00 3.48763D+00 3.54224D-01 + Vibrational polarizability contributions from mode 13 0.1818856 0.1709788 0.0017637 + Dipole derivative wrt mode 14: -6.99148D+00 5.15082D+00 3.04121D+00 + Vibrational polarizability contributions from mode 14 0.6553665 0.3557132 0.1240052 + Dipole derivative wrt mode 15: -6.79344D+00 5.14670D-02 4.21014D+00 + Vibrational polarizability contributions from mode 15 0.5122519 0.0000294 0.1967421 + Dipole derivative wrt mode 16: -4.94361D+00 7.34114D+00 5.33237D-01 + Vibrational polarizability contributions from mode 16 0.2496990 0.5506239 0.0029051 + Dipole derivative wrt mode 17: 4.08083D+00 -2.11203D-02 -2.53164D-03 + Vibrational polarizability contributions from mode 17 0.1603341 0.0000043 0.0000001 + Dipole derivative wrt mode 18: 1.92033D+00 -4.75521D-01 6.07743D-01 + Vibrational polarizability contributions from mode 18 0.0082300 0.0005046 0.0008243 + Dipole derivative wrt mode 19: -5.21143D+00 -6.14933D-01 3.42935D-01 + Vibrational polarizability contributions from mode 19 0.0593855 0.0008268 0.0002572 + Dipole derivative wrt mode 20: 7.47435D-01 4.27555D-01 3.90542D+00 + Vibrational polarizability contributions from mode 20 0.0011492 0.0003761 0.0313763 + Dipole derivative wrt mode 21: 3.76023D+00 -2.93950D+00 2.63756D+00 + Vibrational polarizability contributions from mode 21 0.0274449 0.0167718 0.0135033 + Diagonal vibrational polarizability: + 76.0475606 15.3816226 21.1628786 + NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10 + NorSel: MapVib= 11 12 13 14 15 16 17 18 19 20 + NorSel: MapVib= 21 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1350.1119 96.7043 123.8742 + Red. masses -- 1.1487 3.1652 3.5650 + Frc consts -- 1.2336 0.0174 0.0322 + IR Inten -- 1238.2729 8.8594 0.9754 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.06 0.04 0.01 -0.05 -0.06 0.22 -0.01 0.03 -0.04 + 2 8 -0.00 -0.03 -0.01 -0.02 0.07 -0.15 -0.28 -0.04 0.05 + 3 1 0.08 0.00 0.02 -0.44 -0.16 -0.44 -0.59 0.05 0.02 + 4 7 -0.02 0.04 -0.02 0.06 0.02 0.16 0.30 -0.03 -0.04 + 5 7 -0.00 -0.03 0.01 0.03 -0.01 -0.20 0.02 0.04 0.04 + 6 1 0.14 -0.05 0.06 0.05 0.27 0.19 0.26 -0.20 -0.09 + 7 1 0.04 -0.07 0.01 0.02 -0.16 0.29 0.52 -0.15 -0.11 + 8 1 0.96 -0.16 0.02 0.01 0.06 -0.08 0.06 0.16 -0.00 + 9 1 0.04 -0.06 -0.01 0.16 -0.34 -0.26 -0.03 0.10 0.05 + 4 5 6 + A A A + Frequencies -- 247.5734 331.7543 359.3263 + Red. masses -- 1.3089 1.6012 1.7194 + Frc consts -- 0.0473 0.1038 0.1308 + IR Inten -- 43.3771 39.9146 100.4596 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.04 -0.03 -0.00 -0.08 -0.04 -0.04 -0.10 -0.08 0.03 + 2 8 0.08 -0.02 0.04 0.15 -0.03 0.01 0.02 -0.03 -0.03 + 3 1 -0.33 -0.04 -0.10 -0.55 -0.05 -0.20 0.86 -0.05 0.20 + 4 7 0.06 -0.00 -0.04 0.01 0.04 0.04 0.11 0.05 0.02 + 5 7 -0.06 0.05 -0.00 -0.05 0.04 0.04 -0.10 0.09 -0.03 + 6 1 0.56 -0.11 0.23 -0.38 0.02 -0.19 0.12 -0.02 0.01 + 7 1 -0.50 0.20 0.18 0.56 -0.21 -0.15 0.29 -0.12 0.01 + 8 1 -0.00 0.02 -0.17 0.06 -0.02 -0.08 -0.12 0.06 -0.07 + 9 1 -0.33 0.12 0.01 -0.17 0.11 0.05 -0.15 0.06 -0.03 + 7 8 9 + A A A + Frequencies -- 515.6059 708.6802 810.0369 + Red. masses -- 1.9403 1.7805 1.5999 + Frc consts -- 0.3039 0.5268 0.6185 + IR Inten -- 32.7284 43.2182 58.3572 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.20 0.02 0.07 -0.10 -0.03 0.00 -0.06 -0.03 -0.02 + 2 8 -0.04 -0.01 -0.01 -0.03 0.05 0.01 0.00 0.03 0.01 + 3 1 0.01 0.02 0.01 0.13 0.02 0.04 -0.04 -0.01 -0.03 + 4 7 -0.07 0.03 0.00 0.01 -0.01 0.02 -0.10 0.11 -0.02 + 5 7 -0.10 -0.03 -0.04 0.20 -0.06 -0.01 0.11 -0.06 0.00 + 6 1 0.09 -0.16 0.06 -0.26 0.22 -0.09 0.60 -0.34 0.27 + 7 1 0.30 -0.32 -0.01 -0.11 0.16 -0.02 0.36 -0.39 0.03 + 8 1 0.09 0.05 -0.39 0.07 -0.03 -0.35 -0.29 -0.01 0.15 + 9 1 -0.72 0.15 0.00 -0.71 0.35 0.08 0.08 0.09 0.04 + 10 11 12 + A A A + Frequencies -- 1010.1484 1148.3925 1158.6912 + Red. masses -- 5.0309 1.2428 3.2766 + Frc consts -- 3.0246 0.9657 2.5919 + IR Inten -- 166.6756 24.4739 55.9636 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.07 -0.32 -0.11 0.03 -0.04 -0.02 -0.02 0.05 0.02 + 2 8 -0.06 0.34 0.13 -0.01 0.04 0.02 0.00 -0.05 -0.02 + 3 1 0.04 -0.06 -0.11 -0.01 -0.03 -0.03 0.02 0.05 0.05 + 4 7 -0.03 -0.06 -0.00 0.04 0.03 -0.04 -0.10 -0.26 0.00 + 5 7 -0.04 0.11 0.03 -0.06 -0.07 -0.00 0.10 0.28 -0.03 + 6 1 0.01 -0.22 -0.00 0.00 0.61 0.03 0.10 0.08 0.15 + 7 1 0.03 -0.07 -0.04 -0.10 -0.36 0.25 -0.00 -0.74 0.21 + 8 1 0.50 -0.21 -0.38 0.04 -0.13 0.30 0.12 -0.09 -0.01 + 9 1 0.21 -0.40 -0.09 0.10 0.52 0.10 0.09 0.40 -0.02 + 13 14 15 + A A A + Frequencies -- 1383.6497 1416.7503 1557.0923 + Red. masses -- 1.1387 1.2477 1.0693 + Frc consts -- 1.2844 1.4756 1.5275 + IR Inten -- 25.2286 84.6607 63.8787 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.01 -0.04 0.03 0.01 -0.05 -0.00 0.00 -0.01 -0.01 + 2 8 0.02 -0.01 -0.05 0.01 0.02 -0.02 0.00 0.01 -0.00 + 3 1 -0.17 0.78 0.42 -0.10 0.41 0.21 -0.01 0.06 0.03 + 4 7 0.00 0.02 -0.04 0.00 -0.02 0.07 0.01 0.01 -0.05 + 5 7 0.00 -0.01 0.05 -0.02 0.01 -0.09 0.03 0.04 0.01 + 6 1 0.03 0.18 0.00 -0.06 -0.39 0.00 -0.03 0.15 -0.05 + 7 1 -0.02 -0.13 0.06 0.02 0.28 -0.11 -0.05 -0.18 0.09 + 8 1 -0.04 0.02 -0.29 0.11 -0.09 0.55 0.01 0.07 0.61 + 9 1 0.10 -0.16 0.02 -0.09 0.43 -0.01 -0.51 -0.54 -0.06 + 16 17 18 + A A A + Frequencies -- 1622.9406 1671.8680 3472.5084 + Red. masses -- 1.0719 1.0553 1.0740 + Frc consts -- 1.6634 1.7379 7.6306 + IR Inten -- 78.6160 16.6536 4.2831 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 + 2 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 3 1 0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 + 4 7 -0.04 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 0.01 + 5 7 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.07 + 6 1 0.13 0.21 0.12 0.32 0.49 0.26 0.01 0.00 -0.02 + 7 1 0.11 0.11 -0.17 0.34 0.36 -0.42 -0.05 -0.05 -0.09 + 8 1 0.17 0.91 0.07 -0.06 -0.38 0.04 0.02 -0.00 -0.02 + 9 1 0.04 0.08 0.02 -0.08 -0.08 -0.01 0.03 -0.16 0.98 + 19 20 21 + A A A + Frequencies -- 3508.1919 3616.8679 3723.4916 + Red. masses -- 1.0450 1.1019 1.0688 + Frc consts -- 7.5776 8.4931 8.7309 + IR Inten -- 27.6548 15.9937 29.7367 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.05 + 3 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.23 -0.54 0.81 + 4 7 0.04 0.03 -0.01 -0.00 -0.02 -0.08 0.00 0.00 -0.00 + 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 + 6 1 -0.35 -0.09 0.67 -0.32 -0.08 0.55 0.00 -0.00 0.00 + 7 1 -0.27 -0.29 -0.51 0.35 0.33 0.59 -0.00 -0.00 -0.00 + 8 1 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 + 9 1 -0.00 0.00 -0.05 0.00 -0.02 0.10 -0.00 0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 7 and mass 14.00307 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Molecular mass: 65.03510 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 128.00350 439.57147 533.02821 + X 0.99988 0.01156 0.01017 + Y -0.01097 0.99835 -0.05630 + Z -0.01081 0.05618 0.99836 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.67665 0.19704 0.16249 + Rotational constants (GHZ): 14.09915 4.10568 3.38583 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 170373.0 (Joules/Mol) + 40.72013 (Kcal/Mol) + Warning -- explicit consideration of 6 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 139.14 178.23 356.20 477.32 516.99 + (Kelvin) 741.84 1019.63 1165.46 1453.38 1652.28 + 1667.10 1990.76 2038.39 2240.31 2335.05 + 2405.45 4996.17 5047.51 5203.87 5357.27 + + Zero-point correction= 0.064892 (Hartree/Particle) + Thermal correction to Energy= 0.070875 + Thermal correction to Enthalpy= 0.071820 + Thermal correction to Gibbs Free Energy= 0.035344 + Sum of electronic and zero-point Energies= -262.784199 + Sum of electronic and thermal Energies= -262.778215 + Sum of electronic and thermal Enthalpies= -262.777271 + Sum of electronic and thermal Free Energies= -262.813746 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 44.475 18.643 76.768 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 38.436 + Rotational 0.889 2.981 24.909 + Vibrational 42.698 12.681 12.046 + Vibration 1 0.603 1.952 3.520 + Vibration 2 0.610 1.929 3.039 + Vibration 3 0.661 1.767 1.748 + Vibration 4 0.714 1.612 1.252 + Vibration 5 0.734 1.556 1.125 + Vibration 6 0.871 1.215 0.620 + Q Log10(Q) Ln(Q) + Total Bot 0.552941D-16 -16.257321 -37.433866 + Total V=0 0.389714D+14 13.590746 31.293849 + Vib (Bot) 0.216335D-28 -28.664873 -66.003310 + Vib (Bot) 1 0.212355D+01 0.327062 0.753088 + Vib (Bot) 2 0.164821D+01 0.217014 0.499692 + Vib (Bot) 3 0.789240D+00 -0.102791 -0.236684 + Vib (Bot) 4 0.562597D+00 -0.249802 -0.575191 + Vib (Bot) 5 0.510323D+00 -0.292155 -0.672711 + Vib (Bot) 6 0.314316D+00 -0.502634 -1.157358 + Vib (V=0) 0.152473D+02 1.183194 2.724404 + Vib (V=0) 1 0.268162D+01 0.428397 0.986420 + Vib (V=0) 2 0.222238D+01 0.346819 0.798581 + Vib (V=0) 3 0.143429D+01 0.156637 0.360671 + Vib (V=0) 4 0.125267D+01 0.097838 0.225279 + Vib (V=0) 5 0.121444D+01 0.084377 0.194286 + Vib (V=0) 6 0.109059D+01 0.037661 0.086717 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.206146D+08 7.314176 16.841512 + Rotational 0.619935D+05 4.792346 11.034785 + Write normal modes, IRwNMS= 765 IRotNM=-1 NVibU= 21. + + TS0 + IR Spectrum + + 3 3 33 1 1 1 11 11 1 + 7 6 54 6 6 5 43 11 0 8 7 5 33 2 1 + 2 1 07 7 2 5 18 54 1 1 0 1 53 4 29 + 3 7 83 2 3 7 74 98 0 0 9 6 92 8 47 + + X X XX X X X XX XX X X X X XX X XX + X X X X X X XX XX X X X X XX X + X X X X XX XX X X X X XX X + X X X X X X X X X XX X + X X X X X X X XX X + X X X X X X X + X X X X X X X + X X X X X + X X X X + X X X + X X + X X + X + X + X + X + X + X + X + X + + Forces in standard orientation: + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000000131 -0.000000742 0.000000748 + 2 8 -0.000000259 0.000000574 0.000000922 + 3 1 -0.000000111 0.000000170 0.000000893 + 4 7 0.000000056 0.000000373 0.000000152 + 5 7 0.000000074 -0.000000462 -0.000000342 + 6 1 -0.000000155 0.000000208 -0.000000864 + 7 1 0.000000146 -0.000000116 -0.000000536 + 8 1 -0.000000208 0.000000136 -0.000000413 + 9 1 0.000000326 -0.000000141 -0.000000560 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000922 RMS 0.000000452 + ***** Axes restored to original set ***** + Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1348 LFDPrp= 0 LDFDPr= 0. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000000727 0.000000349 -0.000000689 + 2 8 -0.000000923 -0.000000492 0.000000391 + 3 1 -0.000000889 -0.000000209 0.000000068 + 4 7 -0.000000169 -0.000000088 0.000000359 + 5 7 0.000000353 0.000000251 -0.000000385 + 6 1 0.000000865 -0.000000176 0.000000189 + 7 1 0.000000528 0.000000204 -0.000000025 + 8 1 0.000000420 -0.000000222 0.000000077 + 9 1 0.000000542 0.000000382 0.000000016 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000923 RMS 0.000000452 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.599349D-01 + 2 0.191386D-01 0.105458D+00 + 3 -0.728966D-01 -0.658813D-01 0.259464D+00 + 4 -0.669380D-01 -0.303419D-01 0.361126D-01 0.394720D+00 + 5 -0.470002D-01 -0.699134D-01 0.775128D-01 0.925964D-01 0.109938D+00 + 6 0.742550D-01 0.854799D-01 -0.188329D+00 0.172008D+00 -0.875128D-01 + 7 0.197461D-01 -0.190647D-02 0.254370D-01 -0.329772D+00 -0.359735D-01 + 8 0.113615D-01 -0.348218D-02 0.215170D-01 -0.533378D-01 -0.161686D-01 + 9 -0.116896D-01 0.133843D-01 -0.389826D-01 -0.207425D+00 -0.879408D-02 + 10 0.448078D-02 0.758252D-02 -0.657346D-02 -0.258860D-02 0.683315D-03 + 11 -0.810448D-02 -0.235629D-01 0.158724D-01 0.750659D-02 0.429273D-02 + 12 0.107323D-01 0.335018D-01 -0.218325D-01 -0.873570D-02 -0.248507D-02 + 13 0.245010D-02 0.321530D-01 0.115046D-02 0.123327D-02 -0.764452D-02 + 14 0.462789D-02 -0.985134D-01 -0.119949D-01 0.572476D-02 -0.531529D-02 + 15 -0.103458D-01 -0.815248D-01 0.295178D-01 0.136727D-01 0.891513D-02 + 16 -0.209917D-02 -0.461901D-02 0.435570D-02 0.141013D-02 0.963073D-03 + 17 0.246456D-02 0.597069D-02 -0.527783D-02 -0.160495D-02 -0.155812D-02 + 18 0.286809D-03 0.799286D-04 0.242832D-03 -0.705187D-04 -0.183195D-03 + 19 0.868792D-03 0.190436D-02 -0.195276D-02 -0.611855D-03 -0.230950D-03 + 20 0.132611D-02 0.236670D-02 -0.260302D-02 -0.118097D-02 0.634603D-03 + 21 -0.427951D-03 -0.248983D-02 0.134004D-02 0.873049D-04 -0.313052D-03 + 22 -0.209457D-01 -0.278760D-01 0.149911D-01 0.301452D-02 -0.269663D-02 + 23 0.155370D-01 0.811434D-01 -0.271949D-01 -0.177625D-01 -0.235250D-01 + 24 0.118370D-01 0.196134D-01 -0.410024D-01 -0.568001D-02 0.133167D-01 + 25 0.250220D-02 0.396495D-02 -0.624023D-03 -0.467673D-03 -0.697032D-03 + 26 0.648988D-03 0.532729D-03 -0.195026D-02 -0.159959D-02 0.161533D-02 + 27 -0.175123D-02 -0.216336D-02 -0.418293D-03 0.305217D-04 -0.456456D-03 + 6 7 8 9 10 + 6 0.384930D+00 + 7 -0.244206D+00 0.310781D+00 + 8 -0.227442D-01 0.401374D-01 0.219333D-01 + 9 -0.194328D+00 0.219198D+00 -0.289023D-02 0.234165D+00 + 10 0.578913D-02 -0.822386D-03 -0.203549D-02 -0.601338D-03 0.748512D+00 + 11 -0.225825D-01 -0.511382D-03 0.491341D-02 0.253610D-02 0.856725D-01 + 12 0.262460D-01 -0.812092D-03 -0.384263D-02 -0.274274D-02 -0.377677D-01 + 13 0.706849D-02 -0.177563D-02 0.111520D-02 -0.217381D-03 -0.115025D+00 + 14 -0.966654D-02 -0.359019D-03 0.624929D-03 0.469837D-03 0.119584D-01 + 15 -0.389379D-01 0.970381D-03 0.637111D-02 0.369524D-02 0.156936D-01 + 16 -0.464786D-02 0.545291D-03 0.616026D-03 0.469393D-03 -0.311611D+00 + 17 0.571769D-02 -0.782820D-03 -0.132817D-02 -0.661617D-03 -0.185258D+00 + 18 -0.410424D-04 -0.348802D-04 -0.378028D-04 0.145353D-03 -0.820995D-01 + 19 0.190442D-02 -0.255080D-03 -0.199793D-03 -0.918837D-04 -0.324460D+00 + 20 0.282508D-02 0.556272D-03 -0.282354D-03 -0.541650D-03 0.956982D-01 + 21 -0.627999D-03 -0.944858D-04 -0.185244D-03 0.124491D-03 0.147937D+00 + 22 -0.136936D-01 0.181581D-02 0.255710D-02 0.520842D-03 0.363722D-02 + 23 0.469481D-01 -0.166234D-02 -0.520787D-02 -0.337105D-02 -0.201316D-01 + 24 0.117099D-01 -0.484707D-03 0.154187D-02 -0.198450D-02 0.786543D-02 + 25 0.152237D-02 -0.263086D-03 -0.214214D-03 -0.163011D-03 -0.212239D-02 + 26 0.153529D-02 0.501830D-03 -0.100246D-02 -0.131569D-03 0.583049D-02 + 27 -0.622471D-03 0.268238D-04 0.270136D-03 -0.928195D-04 -0.502433D-01 + 11 12 13 14 15 + 11 0.158515D+00 + 12 0.132548D+00 0.568993D+00 + 13 0.566557D-02 -0.544160D-01 0.546939D+00 + 14 -0.416201D-01 0.369279D-01 -0.495780D-01 0.183270D+00 + 15 -0.522074D-02 -0.265222D+00 0.911118D-01 0.938826D-02 0.402811D+00 + 16 -0.143259D+00 -0.834932D-01 0.361536D-02 -0.417230D-03 -0.903660D-02 + 17 -0.100088D+00 -0.776013D-01 0.125413D-01 0.408927D-02 0.104868D-01 + 18 -0.577541D-01 -0.885033D-01 -0.360415D-01 -0.134798D-01 -0.235019D-01 + 19 0.631784D-01 0.158052D+00 0.995886D-02 0.113558D-03 -0.569823D-02 + 20 -0.327389D-01 -0.779291D-01 -0.633952D-02 -0.161815D-02 0.145936D-01 + 21 -0.523146D-01 -0.152537D+00 0.287833D-01 -0.134660D-01 -0.308401D-01 + 22 -0.663663D-02 0.785931D-02 -0.397377D-01 0.432557D-02 -0.156451D-01 + 23 0.324315D-01 -0.454584D-01 0.221090D-01 -0.212329D-01 0.448043D-01 + 24 -0.117272D-01 -0.411087D-01 -0.554676D-02 0.949843D-02 -0.191569D-01 + 25 -0.351162D-02 0.858097D-02 -0.407658D+00 0.236041D-01 -0.807228D-01 + 26 -0.214235D-02 0.433847D-02 -0.100220D-01 -0.196842D-01 -0.781362D-02 + 27 -0.135783D-02 -0.232925D-01 -0.318925D-01 -0.767717D-02 -0.583650D-01 + 16 17 18 19 20 + 16 0.327359D+00 + 17 0.157830D+00 0.995132D-01 + 18 0.102883D+00 0.621558D-01 0.111739D+00 + 19 -0.197129D-01 0.130968D-01 0.168067D-01 0.329539D+00 + 20 -0.166177D-01 0.544815D-03 0.111406D-01 -0.736688D-01 0.345698D-01 + 21 -0.115126D-01 0.464650D-02 0.926904D-02 -0.165073D+00 0.564334D-01 + 22 -0.146904D-02 0.494102D-03 -0.152577D-02 0.821020D-03 0.451426D-03 + 23 0.746371D-02 -0.908153D-02 -0.105719D-03 -0.346011D-02 -0.340300D-02 + 24 0.177058D-02 -0.343328D-02 -0.174997D-02 -0.226325D-02 -0.258578D-02 + 25 0.196182D-02 0.121913D-02 -0.204499D-03 0.385239D-02 -0.225075D-03 + 26 -0.196016D-02 0.193800D-02 -0.181573D-02 -0.733535D-03 -0.734476D-04 + 27 -0.788585D-03 0.396734D-02 -0.760031D-02 -0.168406D-02 -0.133316D-02 + 21 22 23 24 25 + 21 0.174020D+00 + 22 -0.128450D-03 0.643806D-01 + 23 0.837338D-02 0.583820D-02 -0.464630D-01 + 24 -0.281131D-02 -0.413289D-02 -0.284635D-01 0.910949D-01 + 25 0.428686D-03 -0.115168D-01 -0.793135D-02 -0.336541D-02 0.413712D+00 + 26 -0.684630D-03 0.235428D-01 -0.466157D-02 0.223938D-02 -0.162088D-01 + 27 0.206217D-02 0.117545D-01 0.446783D-02 0.500902D-02 0.745478D-01 + 26 27 + 26 0.234780D-01 + 27 0.428268D-02 0.833202D-01 + Final forces over variables, Energy=-2.62849090D+02: + -7.27395884D-07-9.22973190D-07-8.89282869D-07-1.68833847D-07 + 3.53229510D-07 8.64684221D-07 5.28402701D-07 4.20497930D-07 + 5.41671445D-07 3.49374234D-07-4.91881678D-07-2.08586599D-07 + -8.81698145D-08 2.50985615D-07-1.75782292D-07 2.04193000D-07 + -2.22283338D-07 3.82150867D-07-6.89200472D-07 3.90914473D-07 + 6.75648234D-08 3.59202070D-07-3.84832541D-07 1.88840624D-07 + -2.54599028D-08 7.73488016D-08 1.56222388D-08 + Leave Link 716 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.11316 0.00113 0.00219 0.00337 0.01214 + Eigenvalues --- 0.01299 0.04760 0.06149 0.07571 0.09552 + Eigenvalues --- 0.10357 0.14308 0.14998 0.17372 0.27336 + Eigenvalues --- 0.43313 0.57451 0.76387 0.89784 0.95993 + Eigenvalues --- 1.07232 + Eigenvalue 1 is -1.13D-01 should be greater than 0.000000 Eigenvector: + Y8 Y1 Z8 Y4 Y6 + 1 0.87633 -0.30759 0.16661 -0.14197 0.13984 + X8 Y3 Z4 Z5 X6 + 1 -0.11078 0.10077 0.09592 -0.08637 -0.07637 + Angle between quadratic step and forces= 79.67 degrees. + Linear search not attempted -- first point. + B after Tr= 0.000004 -0.000003 -0.000004 + Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.59199 -0.00000 0.00000 0.00002 0.00004 -0.59196 + Y1 1.69099 0.00000 0.00000 0.00001 0.00001 1.69100 + Z1 2.10469 -0.00000 0.00000 0.00000 -0.00000 2.10469 + X2 0.34416 -0.00000 0.00000 0.00000 0.00001 0.34417 + Y2 2.94729 -0.00000 0.00000 -0.00003 -0.00003 2.94726 + Z2 -0.02378 0.00000 0.00000 -0.00002 -0.00003 -0.02381 + X3 -1.03938 -0.00000 0.00000 -0.00004 -0.00003 -1.03941 + Y3 2.84554 -0.00000 0.00000 0.00002 0.00001 2.84555 + Z3 -1.21711 0.00000 0.00000 0.00002 0.00001 -1.21710 + X4 0.02486 -0.00000 0.00000 -0.00000 -0.00001 0.02485 + Y4 -2.27834 -0.00000 0.00000 0.00001 -0.00000 -2.27834 + Z4 -1.90305 0.00000 0.00000 0.00000 0.00001 -1.90304 + X5 0.27061 0.00000 0.00000 -0.00002 -0.00002 0.27059 + Y5 -2.59153 0.00000 0.00000 -0.00000 -0.00000 -2.59153 + Z5 0.69244 -0.00000 0.00000 0.00000 0.00000 0.69245 + X6 -1.54845 0.00000 0.00000 0.00002 0.00001 -1.54844 + Y6 -3.15012 -0.00000 0.00000 -0.00003 -0.00003 -3.15016 + Z6 -2.55667 0.00000 0.00000 -0.00002 -0.00001 -2.55668 + X7 1.57168 0.00000 0.00000 0.00002 0.00001 1.57169 + Y7 -2.72970 0.00000 0.00000 0.00007 0.00005 -2.72964 + Z7 -2.93249 -0.00000 0.00000 0.00001 0.00001 -2.93248 + X8 -0.37957 0.00000 0.00000 -0.00000 0.00000 -0.37957 + Y8 -0.67519 -0.00000 0.00000 -0.00000 -0.00000 -0.67519 + Z8 1.59832 0.00000 0.00000 0.00001 0.00001 1.59832 + X9 2.15731 0.00000 0.00000 -0.00002 -0.00002 2.15729 + Y9 -2.62196 0.00000 0.00000 -0.00000 -0.00001 -2.62197 + Z9 1.08743 0.00000 0.00000 0.00001 0.00001 1.08744 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000054 0.001800 YES + RMS Displacement 0.000019 0.001200 YES + Predicted change in Energy=-1.838702D-11 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 0.3 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.176918D+01 0.449680D+01 0.149997D+02 + x 0.129970D+00 0.330350D+00 0.110193D+01 + y -0.106377D+01 -0.270385D+01 -0.901906D+01 + z -0.140765D+01 -0.357789D+01 -0.119346D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.415182D+02 0.615237D+01 0.684543D+01 + aniso 0.425257D+02 0.630166D+01 0.701155D+01 + xx 0.232335D+02 0.344285D+01 0.383069D+01 + yx -0.436812D+01 -0.647289D+00 -0.720206D+00 + yy 0.641761D+02 0.950992D+01 0.105812D+02 + zx -0.770660D+00 -0.114200D+00 -0.127065D+00 + zy 0.122360D+02 0.181319D+01 0.201745D+01 + zz 0.371451D+02 0.550434D+01 0.612440D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 8 -0.39399644 -0.07044585 -2.73485467 + 8 0.41387906 -2.37664437 -1.72794626 + 1 -1.05567010 -2.97887269 -0.81892772 + 7 -0.17106753 0.67473598 2.88591833 + 7 0.25691432 2.47944052 1.02717473 + 1 -1.80911166 1.01668496 3.81457774 + 1 1.28437461 0.37817842 4.09001988 + 1 -0.27761947 1.50961826 -0.89361067 + 1 2.16620895 2.69482680 0.86980448 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.176918D+01 0.449680D+01 0.149997D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.176918D+01 0.449680D+01 0.149997D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.415182D+02 0.615237D+01 0.684543D+01 + aniso 0.425257D+02 0.630166D+01 0.701155D+01 + xx 0.230504D+02 0.341572D+01 0.380050D+01 + yx 0.229339D+01 0.339846D+00 0.378129D+00 + yy 0.424778D+02 0.629456D+01 0.700364D+01 + zx 0.101914D+01 0.151021D+00 0.168033D+00 + zy 0.165001D+02 0.244507D+01 0.272050D+01 + zz 0.590265D+02 0.874683D+01 0.973216D+01 + + ---------------------------------------------------------------------- + + Test job not archived. + 1\1\GINC-D-5-8-4\Freq\UB3LYP\6-311G(2d,d,p)\H5N2O2(2)\ALONGD\27-Jul-20 + 23\0\\#P guess=read ub3lyp/cbsb7 freq IOp(7/33=1) scf=(tight, direct) + integral=(grid=ultrafine, Acc2E=12) 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termination of Gaussian 16 at Thu Jul 27 10:06:15 2023. diff --git a/arc/testing/freq/TS_CH4_OH.log b/arc/testing/freq/TS_CH4_OH.log new file mode 100644 index 0000000000..84028fe990 --- /dev/null +++ b/arc/testing/freq/TS_CH4_OH.log @@ -0,0 +1,1713 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/668675.zeus-master/Gau-3619441.inp" -scrdir="/gtmp/668675.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3619442. + + Copyright (c) 1988-2019, 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 C.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, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 7-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P guess=read ub3lyp/6-31g(2df,p) freq IOp(7/33=1) integral=(grid=ultr + afine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=104,11=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=2,32=2,38=6,87=12,98=1/2; + 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=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/8=1,10=1,25=1,33=1,87=12/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + --- + TS0 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -0.02439 -1.21695 -0.43374 + H -0.16826 -0.06231 -0.0265 + H 0.89656 -1.23669 -1.0123 + H 0.00707 -1.86065 0.44257 + H -0.90981 -1.38139 -1.0456 + O -0.13643 1.11229 0.49672 + H 0.70257 1.04309 0.97995 + + ITRead= 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 + NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 12 1 1 1 1 16 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 + NucSpn= 0 1 1 1 1 0 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.4 elap: 0.0 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.024385 -1.216954 -0.433739 + 2 1 0 -0.168255 -0.062314 -0.026495 + 3 1 0 0.896560 -1.236690 -1.012298 + 4 1 0 0.007074 -1.860654 0.442571 + 5 1 0 -0.909812 -1.381389 -1.045600 + 6 8 0 -0.136430 1.112294 0.496718 + 7 1 0 0.702574 1.043088 0.979945 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.232777 0.000000 + 3 H 1.087777 1.866761 0.000000 + 4 H 1.087777 1.866759 1.815808 0.000000 + 5 H 1.088758 1.824401 1.812464 1.812465 0.000000 + 6 O 2.510717 1.286261 2.976898 2.976902 3.032379 + 7 H 2.763107 1.730080 3.033818 3.033844 3.546930 + 6 7 + 6 O 0.000000 + 7 H 0.970683 0.000000 + Stoichiometry CH5O(2) + Framework group C1[X(CH5O)] + Deg. of freedom 15 + 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 6 0 -1.212192 -0.010161 0.000000 + 2 1 0 0.010122 0.150115 0.000001 + 3 1 0 -1.460491 -0.555461 -0.907884 + 4 1 0 -1.460499 -0.555391 0.907924 + 5 1 0 -1.600535 1.006984 -0.000041 + 6 8 0 1.295714 0.108618 -0.000000 + 7 1 0 1.418838 -0.854225 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 120.0628239 9.2224356 9.0756444 + Leave Link 202 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-31G(2df,p) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 87 symmetry adapted cartesian basis functions of A symmetry. + There are 81 symmetry adapted basis functions of A symmetry. + 81 basis functions, 123 primitive gaussians, 87 cartesian basis functions + 10 alpha electrons 9 beta electrons + nuclear repulsion energy 37.0244544505 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= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/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= 81 RedAO= T EigKep= 1.64D-03 NBF= 81 + NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 + 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= 87 87 87 87 87 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= -0.000000 0.000000 -0.000000 1.000000 Ang= 180.00 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 = 0.7884 S= 0.5190 + Leave Link 401 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.2 elap: 0.1 + (Enter /usr/local/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=25593994. + 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= 3321 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= 3355443200 LenX= 3344393134 LenY= 3344385124 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -116.234687669818 + DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -116.234687669818 IErMin= 1 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 4.321 Goal= None Shift= 0.000 + Gap= 4.264 Goal= None Shift= 0.000 + GapD= 4.264 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.53D-03 MaxDP=5.85D-02 OVMax= 8.83D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -116.250364843841 Delta-E= -0.015677174022 Rises=F Damp=F + DIIS: error= 7.73D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -116.250364843841 IErMin= 2 ErrMin= 7.73D-03 + ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.15D-01 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02 + Coeff-Com: 0.133D+00 0.867D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.123D+00 0.877D+00 + Gap= 0.360 Goal= None Shift= 0.000 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=3.30D-02 DE=-1.57D-02 OVMax= 2.97D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -116.250438315256 Delta-E= -0.000073471416 Rises=F Damp=F + DIIS: error= 8.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -116.250438315256 IErMin= 2 ErrMin= 7.73D-03 + ErrMax= 8.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.42D-02 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.41D-02 + Coeff-Com: -0.138D-01 0.513D+00 0.501D+00 + Coeff-En: 0.000D+00 0.494D+00 0.506D+00 + Coeff: -0.126D-01 0.511D+00 0.501D+00 + Gap= 0.364 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=5.87D-04 MaxDP=1.50D-02 DE=-7.35D-05 OVMax= 3.27D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -116.253205854714 Delta-E= -0.002767539458 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -116.253205854714 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-04 BMatP= 1.42D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: -0.120D-01 0.198D+00 0.263D+00 0.551D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.118D-01 0.195D+00 0.258D+00 0.558D+00 + Gap= 0.365 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=3.93D-03 DE=-2.77D-03 OVMax= 7.37D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -116.253368894154 Delta-E= -0.000163039440 Rises=F Damp=F + DIIS: error= 6.26D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -116.253368894154 IErMin= 5 ErrMin= 6.26D-04 + ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 7.50D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 + Coeff-Com: -0.128D-03-0.948D-01-0.590D-01 0.206D+00 0.948D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D-03-0.943D-01-0.587D-01 0.204D+00 0.949D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.09D-05 MaxDP=2.15D-03 DE=-1.63D-04 OVMax= 4.13D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -116.253394946263 Delta-E= -0.000026052109 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -116.253394946263 IErMin= 6 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 6.85D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.548D-03-0.389D-01-0.316D-01 0.167D-01 0.278D+00 0.775D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.547D-03-0.388D-01-0.316D-01 0.166D-01 0.278D+00 0.776D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=3.28D-04 DE=-2.61D-05 OVMax= 4.18D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -116.253395941336 Delta-E= -0.000000995074 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -116.253395941336 IErMin= 7 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 3.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D-04 0.466D-02 0.288D-02-0.134D-01-0.455D-01 0.317D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.486D-04 0.466D-02 0.288D-02-0.134D-01-0.455D-01 0.317D-01 + Coeff: 0.102D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=8.19D-05 DE=-9.95D-07 OVMax= 1.13D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -116.253395983673 Delta-E= -0.000000042336 Rises=F Damp=F + DIIS: error= 7.47D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -116.253395983673 IErMin= 8 ErrMin= 7.47D-06 + ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 9.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-04 0.312D-02 0.250D-02-0.385D-02-0.241D-01-0.411D-01 + Coeff-Com: 0.138D+00 0.925D+00 + Coeff: -0.235D-04 0.312D-02 0.250D-02-0.385D-02-0.241D-01-0.411D-01 + Coeff: 0.138D+00 0.925D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=8.55D-07 MaxDP=2.64D-05 DE=-4.23D-08 OVMax= 3.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -116.253395987849 Delta-E= -0.000000004177 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -116.253395987849 IErMin= 9 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.919D-05-0.199D-03-0.539D-04 0.109D-02 0.260D-02-0.780D-02 + Coeff-Com: -0.105D+00 0.106D+00 0.100D+01 + Coeff: -0.919D-05-0.199D-03-0.539D-04 0.109D-02 0.260D-02-0.780D-02 + Coeff: -0.105D+00 0.106D+00 0.100D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.30D-07 MaxDP=1.04D-05 DE=-4.18D-09 OVMax= 1.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -116.253395988255 Delta-E= -0.000000000405 Rises=F Damp=F + DIIS: error= 6.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -116.253395988255 IErMin=10 ErrMin= 6.02D-07 + ErrMax= 6.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 8.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-06-0.130D-03-0.112D-03 0.355D-03 0.106D-02 0.386D-03 + Coeff-Com: -0.131D-01-0.311D-01 0.785D-01 0.964D+00 + Coeff: -0.536D-06-0.130D-03-0.112D-03 0.355D-03 0.106D-02 0.386D-03 + Coeff: -0.131D-01-0.311D-01 0.785D-01 0.964D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=6.00D-08 MaxDP=1.93D-06 DE=-4.05D-10 OVMax= 2.38D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -116.253395988273 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -116.253395988273 IErMin=11 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 4.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-06-0.110D-04-0.167D-04 0.112D-05 0.225D-04 0.565D-03 + Coeff-Com: 0.426D-02-0.115D-01-0.517D-01 0.152D+00 0.907D+00 + Coeff: 0.538D-06-0.110D-04-0.167D-04 0.112D-05 0.225D-04 0.565D-03 + Coeff: 0.426D-02-0.115D-01-0.517D-01 0.152D+00 0.907D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.43D-08 MaxDP=3.63D-07 DE=-1.82D-11 OVMax= 5.76D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -116.253395988273 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -116.253395988273 IErMin=12 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.919D-07 0.816D-05 0.726D-05-0.278D-04-0.704D-04 0.496D-04 + Coeff-Com: 0.932D-03 0.161D-02-0.647D-02-0.622D-01 0.300D-01 0.104D+01 + Coeff: 0.919D-07 0.816D-05 0.726D-05-0.278D-04-0.704D-04 0.496D-04 + Coeff: 0.932D-03 0.161D-02-0.647D-02-0.622D-01 0.300D-01 0.104D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=8.58D-08 DE=-3.41D-13 OVMax= 1.94D-07 + + SCF Done: E(UB3LYP) = -116.253395988 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0065 + = 0.0000 = 0.0000 = 0.5000 = 0.7568 S= 0.5034 + = 0.000000000000E+00 + KE= 1.155028585648D+02 PE=-3.466246339230D+02 EE= 7.784392491935D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7568, after 0.7500 + Leave Link 502 at Mon Oct 7 08:21:26 2024, MaxMem= 3355443200 cpu: 29.2 elap: 1.9 + (Enter /usr/local/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 81 + NBasis= 81 NAE= 10 NBE= 9 NFC= 0 NFV= 0 + NROrb= 81 NOA= 10 NOB= 9 NVA= 71 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.17202058D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17188222D+02 + + Leave Link 801 at Mon Oct 7 08:21:26 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + Leave Link 1101 at Mon Oct 7 08:21:27 2024, MaxMem= 3355443200 cpu: 3.2 elap: 0.2 + (Enter /usr/local/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Oct 7 08:21:27 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 7. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 3355442343. + G2DrvN: will do 8 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 Mon Oct 7 08:21:29 2024, MaxMem= 3355443200 cpu: 42.1 elap: 2.7 + (Enter /usr/local/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=1111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + 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. + 2073 words used for storage of precomputed grid. + Keep R1 and R2 ints in memory in canonical form, NReq=25544543. + 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 3355443200 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 21 vectors produced by pass 0 Test12= 5.66D-15 4.17D-09 XBig12= 6.95D+01 6.82D+00. + AX will form 21 AO Fock derivatives at one time. + 21 vectors produced by pass 1 Test12= 5.66D-15 4.17D-09 XBig12= 7.47D+00 6.21D-01. + 21 vectors produced by pass 2 Test12= 5.66D-15 4.17D-09 XBig12= 1.64D-01 8.53D-02. + 21 vectors produced by pass 3 Test12= 5.66D-15 4.17D-09 XBig12= 1.30D-03 1.11D-02. + 21 vectors produced by pass 4 Test12= 5.66D-15 4.17D-09 XBig12= 1.45D-05 7.70D-04. + 20 vectors produced by pass 5 Test12= 5.66D-15 4.17D-09 XBig12= 3.85D-08 3.91D-05. + 8 vectors produced by pass 6 Test12= 5.66D-15 4.17D-09 XBig12= 5.68D-11 1.20D-06. + 3 vectors produced by pass 7 Test12= 5.66D-15 4.17D-09 XBig12= 1.07D-13 5.53D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 136 with 24 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 24.37 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Oct 7 08:21:34 2024, MaxMem= 3355443200 cpu: 74.1 elap: 4.7 + (Enter /usr/local/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) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.15311 -10.19726 -0.98107 -0.71265 -0.48380 + Alpha occ. eigenvalues -- -0.42159 -0.41769 -0.41003 -0.29719 -0.27628 + Alpha virt. eigenvalues -- 0.08701 0.12523 0.16315 0.16363 0.28512 + Alpha virt. eigenvalues -- 0.46677 0.48022 0.52710 0.60407 0.67553 + Alpha virt. eigenvalues -- 0.69843 0.70934 0.74047 0.74126 0.82102 + Alpha virt. eigenvalues -- 0.87794 0.89322 0.94185 0.95107 1.00243 + Alpha virt. eigenvalues -- 1.01440 1.02296 1.28714 1.44605 1.66443 + Alpha virt. eigenvalues -- 1.66685 1.80648 1.92377 1.99733 2.02743 + Alpha virt. eigenvalues -- 2.09612 2.33284 2.36286 2.43521 2.51863 + Alpha virt. eigenvalues -- 2.61444 2.74551 2.83021 2.83095 2.90008 + Alpha virt. eigenvalues -- 2.94031 2.97668 3.10528 3.21030 3.58880 + Alpha virt. eigenvalues -- 3.60368 3.79234 3.81766 3.84452 3.93561 + Alpha virt. eigenvalues -- 4.10437 4.12104 4.12725 4.25386 4.25826 + Alpha virt. eigenvalues -- 4.29450 4.58121 4.69931 4.69939 4.73076 + Alpha virt. eigenvalues -- 5.00598 5.09478 5.17045 5.27973 5.34872 + Alpha virt. eigenvalues -- 5.46556 5.77585 5.94145 6.65332 11.16173 + Alpha virt. eigenvalues -- 12.86364 + Beta occ. eigenvalues -- -19.13623 -10.18990 -0.93672 -0.69144 -0.45173 + Beta occ. eigenvalues -- -0.41255 -0.41022 -0.37022 -0.28076 + Beta virt. eigenvalues -- -0.12539 0.09294 0.13140 0.16755 0.16833 + Beta virt. eigenvalues -- 0.30559 0.47210 0.48367 0.55260 0.61451 + Beta virt. eigenvalues -- 0.68321 0.70764 0.72375 0.75080 0.75091 + Beta virt. eigenvalues -- 0.83029 0.88453 0.92388 0.95020 0.96889 + Beta virt. eigenvalues -- 1.01305 1.02842 1.04531 1.29909 1.46847 + Beta virt. eigenvalues -- 1.67216 1.67395 1.81287 1.92306 2.00496 + Beta virt. eigenvalues -- 2.03507 2.10912 2.33717 2.36681 2.43804 + Beta virt. eigenvalues -- 2.51711 2.62312 2.75931 2.83411 2.83460 + Beta virt. eigenvalues -- 2.90560 2.94142 2.98101 3.11020 3.21966 + Beta virt. eigenvalues -- 3.60666 3.62255 3.79637 3.83010 3.85732 + Beta virt. eigenvalues -- 3.97071 4.13366 4.15791 4.17188 4.28413 + Beta virt. eigenvalues -- 4.29346 4.33256 4.60155 4.71138 4.71244 + Beta virt. eigenvalues -- 4.76970 5.03634 5.12551 5.20942 5.30221 + Beta virt. eigenvalues -- 5.37232 5.47195 5.79659 5.98506 6.68272 + Beta virt. eigenvalues -- 11.17639 12.88534 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.282402 0.214197 0.379507 0.379507 0.376951 -0.047741 + 2 H 0.214197 0.356885 -0.012721 -0.012721 -0.009381 0.131799 + 3 H 0.379507 -0.012721 0.538023 -0.027986 -0.026134 -0.000283 + 4 H 0.379507 -0.012721 -0.027986 0.538022 -0.026134 -0.000283 + 5 H 0.376951 -0.009381 -0.026134 -0.026134 0.525295 0.000328 + 6 O -0.047741 0.131799 -0.000283 -0.000283 0.000328 8.155312 + 7 H 0.017582 -0.035397 -0.000467 -0.000467 -0.000035 0.269244 + 7 + 1 C 0.017582 + 2 H -0.035397 + 3 H -0.000467 + 4 H -0.000467 + 5 H -0.000035 + 6 O 0.269244 + 7 H 0.465324 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.561353 0.020137 -0.010279 -0.010279 -0.014750 -0.081179 + 2 H 0.020137 -0.073050 0.001907 0.001907 0.001492 -0.022268 + 3 H -0.010279 0.001907 -0.007127 0.002231 0.002930 0.002282 + 4 H -0.010279 0.001907 0.002231 -0.007127 0.002930 0.002282 + 5 H -0.014750 0.001492 0.002930 0.002930 0.001264 0.002525 + 6 O -0.081179 -0.022268 0.002282 0.002282 0.002525 0.728724 + 7 H 0.004818 0.002706 -0.000222 -0.000222 -0.000134 -0.002912 + 7 + 1 C 0.004818 + 2 H 0.002706 + 3 H -0.000222 + 4 H -0.000222 + 5 H -0.000134 + 6 O -0.002912 + 7 H -0.015838 + Mulliken charges and spin densities: + 1 2 + 1 C -0.602407 0.469820 + 2 H 0.367339 -0.067169 + 3 H 0.150061 -0.008278 + 4 H 0.150061 -0.008278 + 5 H 0.159108 -0.003744 + 6 O -0.508376 0.629453 + 7 H 0.284214 -0.011804 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.224162 0.382351 + 6 O -0.224162 0.617649 + APT charges: + 1 + 1 C 0.235286 + 2 H -0.180948 + 3 H -0.022896 + 4 H -0.022895 + 5 H -0.015490 + 6 O -0.229638 + 7 H 0.236581 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.006943 + 6 O 0.006943 + Electronic spatial extent (au): = 156.2728 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.2036 Y= -1.3829 Z= 0.0000 Tot= 1.8333 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.2385 YY= -12.4745 ZZ= -14.3330 + XY= -2.3656 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5565 YY= 1.2075 ZZ= -0.6510 + XY= -2.3656 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.2159 YYY= -0.6992 ZZZ= 0.0001 XYY= 2.8385 + XXY= -3.0348 XXZ= -0.0000 XZZ= 0.4438 YZZ= -0.8504 + YYZ= -0.0001 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -149.8336 YYYY= -19.9515 ZZZZ= -19.1096 XXXY= -5.9374 + XXXZ= -0.0000 YYYX= -3.4921 YYYZ= 0.0000 ZZZX= -0.0001 + ZZZY= -0.0000 XXYY= -24.5718 XXZZ= -28.1456 YYZZ= -6.6404 + XXYZ= -0.0000 YYXZ= 0.0001 ZZXY= 0.8752 + N-N= 3.702445445050D+01 E-N=-3.466246335514D+02 KE= 1.155028585648D+02 + Exact polarizability: 37.209 -1.183 19.282 0.000 0.000 16.611 + Approx polarizability: 47.187 -0.079 25.675 -0.000 0.000 20.920 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.12212 137.28778 48.98770 45.79428 + 2 H(1) -0.01863 -83.28677 -29.71879 -27.78147 + 3 H(1) -0.00316 -14.11867 -5.03789 -4.70948 + 4 H(1) -0.00316 -14.11824 -5.03774 -4.70934 + 5 H(1) -0.00118 -5.29167 -1.88820 -1.76511 + 6 O(17) 0.08340 -50.55555 -18.03948 -16.86352 + 7 H(1) -0.00882 -39.42788 -14.06885 -13.15172 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.537263 -0.266959 -0.270304 + 2 Atom 0.248368 -0.122332 -0.126035 + 3 Atom 0.002249 -0.016965 0.014716 + 4 Atom 0.002249 -0.016969 0.014721 + 5 Atom 0.004373 0.031021 -0.035394 + 6 Atom 2.459281 -1.190167 -1.269114 + 7 Atom -0.018579 0.107907 -0.089328 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.059085 0.000000 0.000000 + 2 Atom 0.009707 -0.000000 0.000000 + 3 Atom 0.008347 0.009674 0.030076 + 4 Atom 0.008346 -0.009675 -0.030073 + 5 Atom -0.014469 0.000001 -0.000003 + 6 Atom 0.433164 -0.000001 -0.000000 + 7 Atom -0.024788 -0.000000 -0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.2713 -36.403 -12.989 -12.143 -0.0729 0.9973 -0.0001 + 1 C(13) Bbb -0.2703 -36.272 -12.943 -12.099 -0.0000 0.0001 1.0000 + Bcc 0.5416 72.675 25.932 24.242 0.9973 0.0729 0.0000 + + Baa -0.1260 -67.247 -23.995 -22.431 0.0000 -0.0000 1.0000 + 2 H(1) Bbb -0.1226 -65.406 -23.339 -21.817 -0.0262 0.9997 0.0000 + Bcc 0.2486 132.653 47.334 44.248 0.9997 0.0262 -0.0000 + + Baa -0.0352 -18.807 -6.711 -6.273 -0.0609 0.8603 -0.5061 + 3 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.9392 -0.1222 -0.3209 + Bcc 0.0374 19.950 7.119 6.655 0.3379 0.4949 0.8006 + + Baa -0.0352 -18.807 -6.711 -6.273 -0.0610 0.8604 0.5060 + 4 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.9392 -0.1222 0.3209 + Bcc 0.0374 19.950 7.119 6.655 -0.3379 -0.4948 0.8006 + + Baa -0.0354 -18.885 -6.738 -6.299 -0.0000 0.0000 1.0000 + 5 H(1) Bbb -0.0020 -1.052 -0.376 -0.351 0.9158 0.4016 -0.0000 + Bcc 0.0374 19.937 7.114 6.650 -0.4016 0.9158 -0.0000 + + Baa -1.2691 91.832 32.768 30.632 0.0000 0.0000 1.0000 + 6 O(17) Bbb -1.2409 89.789 32.039 29.950 -0.1163 0.9932 -0.0000 + Bcc 2.5100 -181.621 -64.807 -60.582 0.9932 0.1163 -0.0000 + + Baa -0.0893 -47.661 -17.007 -15.898 0.0000 0.0000 1.0000 + 7 H(1) Bbb -0.0233 -12.412 -4.429 -4.140 0.9826 0.1857 -0.0000 + Bcc 0.1126 60.073 21.436 20.038 -0.1857 0.9826 -0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Oct 7 08:21:34 2024, MaxMem= 3355443200 cpu: 2.0 elap: 0.1 + (Enter /usr/local/g16/l701.exe) + SCFChk: SCF convergence 3.93D-09 required 1.00D-08 + ... and contract with generalized density number 0. + Compute integral second derivatives. + Entering OneElI... + Calculate overlap and kinetic energy integrals + NBasis = 87 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + PrSmSu: IncTry= 512 NBBP= 378 NTPThr= 100 NPartT= 16 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + IPart= 9 NShTot= 18 NBatch= 18 AvBLen= 1.0 + IPart= 11 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 7 NShTot= 25 NBatch= 22 AvBLen= 1.1 + IPart= 13 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 3 NShTot= 38 NBatch= 31 AvBLen= 1.2 + IPart= 5 NShTot= 28 NBatch= 25 AvBLen= 1.1 + IPart= 1 NShTot= 47 NBatch= 40 AvBLen= 1.2 + IPart= 15 NShTot= 7 NBatch= 7 AvBLen= 1.0 + IPart= 0 NShTot= 50 NBatch= 43 AvBLen= 1.2 + IPart= 2 NShTot= 41 NBatch= 34 AvBLen= 1.2 + IPart= 4 NShTot= 28 NBatch= 25 AvBLen= 1.1 + IPart= 12 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 8 NShTot= 21 NBatch= 18 AvBLen= 1.2 + IPart= 14 NShTot= 9 NBatch= 9 AvBLen= 1.0 + IPart= 10 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 6 NShTot= 26 NBatch= 23 AvBLen= 1.1 + PrSmSu: NxtVal= 17. + Entering OneElI... + Calculate potential energy integrals + NBasis = 87 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + PrSmSu: IncTry= 512 NBBP= 2639 NTPThr= 100 NPartT= 16 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + IPart= 9 NShTot= 126 NBatch= 18 AvBLen= 7.0 + IPart= 13 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 11 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 15 NShTot= 49 NBatch= 7 AvBLen= 7.0 + IPart= 7 NShTot= 161 NBatch= 23 AvBLen= 7.0 + IPart= 3 NShTot= 266 NBatch= 38 AvBLen= 7.0 + IPart= 2 NShTot= 301 NBatch= 43 AvBLen= 7.0 + IPart= 4 NShTot= 210 NBatch= 30 AvBLen= 7.0 + IPart= 1 NShTot= 322 NBatch= 46 AvBLen= 7.0 + IPart= 5 NShTot= 189 NBatch= 27 AvBLen= 7.0 + IPart= 0 NShTot= 350 NBatch= 50 AvBLen= 7.0 + IPart= 12 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 14 NShTot= 63 NBatch= 9 AvBLen= 7.0 + IPart= 8 NShTot= 133 NBatch= 19 AvBLen= 7.0 + IPart= 10 NShTot= 77 NBatch= 11 AvBLen= 7.0 + IPart= 6 NShTot= 182 NBatch= 26 AvBLen= 7.0 + PrSmSu: NxtVal= 17. + Polarizability after L701: + 1 2 3 + 1 0.372092D+02 + 2 -0.118341D+01 0.192823D+02 + 3 0.104583D-05 0.000000D+00 0.166107D+02 + Dipole Derivatives after L701: + 1 2 3 4 5 + 1 0.674043D+00 0.745929D-01 0.000000D+00 -0.796529D+00 0.223099D-01 + 2 -0.210791D-01 0.973753D-02 0.000000D+00 0.183205D-01 0.125607D+00 + 3 0.000000D+00 0.106375D-05 0.220764D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 1 0.000000D+00 -0.571905D-01 -0.112932D-01 -0.334071D-02 -0.571912D-01 + 2 0.000000D+00 -0.161166D-01 0.234018D-01 -0.580469D-01 -0.161146D-01 + 3 0.128079D+00 -0.403951D-01 -0.608793D-01 -0.348979D-01 0.403983D-01 + 11 12 13 14 15 + 1 -0.112928D-01 0.334059D-02 -0.638161D-01 -0.832099D-02 0.000000D+00 + 2 0.234114D-01 0.580418D-01 0.672016D-01 -0.468476D-01 0.468668D-05 + 3 0.608742D-01 -0.349057D-01 -0.264552D-05 0.447895D-05 0.641924D-01 + 16 17 18 19 20 + 1 -0.464503D-01 0.267985D-01 0.000000D+00 0.347134D+00 -0.927944D-01 + 2 -0.377977D-01 -0.202877D+00 0.000000D+00 0.558581D-02 0.675663D-01 + 3 0.000000D+00 0.000000D+00 -0.439586D+00 0.000000D+00 0.000000D+00 + 21 + 1 0.000000D+00 + 2 0.000000D+00 + 3 0.295042D+00 + Hessian after L701: + 1 2 3 4 5 + 1 0.525389D+01 + 2 0.308178D-01 0.631452D+01 + 3 0.000000D+00 -0.127904D-05 0.632207D+01 + 4 0.330839D+00 0.242041D+00 0.000000D+00 -0.105282D+01 + 5 0.258363D+00 -0.151107D+01 0.000000D+00 -0.375985D+00 0.268023D+01 + 6 0.000000D+00 0.000000D+00 -0.154289D+01 0.000000D+00 0.000000D+00 + 7 -0.217951D+01 0.218248D+00 0.366926D+00 -0.190268D-01 -0.256299D-01 + 8 0.179950D+00 -0.182390D+01 0.760126D+00 -0.770870D-02 0.966910D-02 + 9 0.300911D+00 0.756127D+00 -0.998145D+00 -0.627548D-02 -0.727964D-02 + 10 -0.217950D+01 0.218226D+00 -0.366952D+00 -0.190269D-01 -0.256267D-01 + 11 0.179933D+00 -0.182401D+01 -0.760060D+00 -0.770777D-02 0.967015D-02 + 12 -0.300934D+00 -0.756062D+00 -0.998036D+00 0.627504D-02 0.727916D-02 + 13 -0.203675D+01 -0.605877D+00 0.248933D-04 -0.128812D-01 0.253662D-01 + 14 -0.533100D+00 -0.668827D+00 -0.646341D-04 -0.148551D-01 0.120806D-01 + 15 0.219540D-04 -0.645772D-04 -0.225060D+01 0.000000D+00 0.000000D+00 + 16 0.632376D+00 -0.207782D-01 -0.100663D-05 0.831256D+00 0.384981D-01 + 17 0.444814D-01 -0.473402D+00 0.000000D+00 0.554018D-01 -0.120100D+01 + 18 0.000000D+00 0.000000D+00 -0.456771D+00 0.000000D+00 0.000000D+00 + 19 0.178648D+00 -0.826776D-01 0.000000D+00 -0.583376D-01 0.105014D+00 + 20 -0.160446D+00 -0.133181D-01 0.000000D+00 0.108814D+00 0.415444D-03 + 21 0.000000D+00 0.000000D+00 -0.756379D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.264356D+01 + 7 -0.351698D-01 0.202953D+01 + 8 -0.807307D-02 -0.236676D+00 0.181722D+01 + 9 0.995656D-02 -0.394635D+00 -0.731143D+00 0.103436D+01 + 10 0.351708D-01 0.456459D-01 0.706425D-02 -0.113965D-02 0.202953D+01 + 11 0.807267D-02 0.706445D-02 0.537371D-01 -0.145915D-01 -0.236652D+00 + 12 0.995602D-02 0.114008D-02 0.145824D-01 -0.643930D-01 0.394661D+00 + 13 -0.105146D-05 0.427709D-01 -0.444845D-03 0.754160D-02 0.427712D-01 + 14 0.000000D+00 0.578021D-02 -0.302146D-01 -0.293812D-01 0.577888D-02 + 15 0.810055D-02 0.136171D-01 -0.596742D-01 0.219189D-01 -0.136174D-01 + 16 0.000000D+00 0.756036D-01 0.551649D-01 0.864043D-01 0.756032D-01 + 17 0.000000D+00 0.407924D-01 -0.195993D-01 0.375721D-01 0.407888D-01 + 18 -0.120214D+01 0.467822D-01 0.233564D-01 -0.304960D-02 -0.467841D-01 + 19 0.000000D+00 0.498054D-02 0.265042D-02 0.719301D-02 0.498042D-02 + 20 0.000000D+00 -0.957898D-02 -0.691112D-02 -0.113036D-01 -0.957899D-02 + 21 0.734544D-01 0.133867D-02 0.826438D-03 -0.647799D-03 -0.133869D-02 + 11 12 13 14 15 + 11 0.181733D+01 + 12 0.731081D+00 0.103425D+01 + 13 -0.445914D-03 -0.754143D-02 0.186353D+01 + 14 -0.302079D-01 0.293855D-01 0.631289D+00 0.719428D+00 + 15 0.596784D-01 0.219119D-01 -0.264641D-04 0.622325D-04 0.224023D+01 + 16 0.551582D-01 -0.864076D-01 0.964798D-01 -0.867977D-01 0.404402D-05 + 17 -0.196037D-01 -0.375706D-01 -0.381103D-01 -0.145666D-01 -0.124994D-05 + 18 -0.233545D-01 -0.304621D-02 0.240404D-05 -0.170211D-05 -0.391547D-01 + 19 0.264982D-02 -0.719319D-02 0.407516D-02 -0.809490D-02 0.000000D+00 + 20 -0.691021D-02 0.113040D-01 -0.117772D-01 0.123070D-01 0.000000D+00 + 21 -0.826335D-03 -0.647626D-03 0.000000D+00 0.000000D+00 -0.241593D-02 + 16 17 18 19 20 + 16 0.169086D+01 + 17 0.386448D+00 0.177897D+01 + 18 0.000000D+00 0.000000D+00 0.524393D+01 + 19 -0.340218D+01 -0.529802D+00 0.000000D+00 0.326783D+01 + 20 -0.427693D+00 -0.507906D-01 0.000000D+00 0.510260D+00 0.652076D-01 + 21 0.000000D+00 0.000000D+00 -0.353977D+01 0.000000D+00 0.000000D+00 + 21 + 21 0.354567D+01 + Leave Link 701 at Mon Oct 7 08:21:35 2024, MaxMem= 3355443200 cpu: 5.5 elap: 0.4 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Oct 7 08:21:35 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + ICntrl= 100127. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 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= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. + FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. + PrismS was handed 3355389183 working-precision words and 378 shell-pairs + FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F + NIJTC = 15 NIJTAt= 0 NIJTCD= 0 NIJTT = 15 + IJTBeg= 1 IJTEnd= 15 KLTBeg= 1 KLTEnd= 15 + IPTBeg= 1 IPTEnd= 15 IPTBCv= 1 IPTECv= 15 + IZTBeg= 1 IZTEnd= 15 IZTBCv= 1 IZTECv= 15 + IWTBeg= 16 IWTEnd= 15 IWTBCv= 16 IWTECv= 15 + INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 15 + NCel replicated for PrismC: 1 + CoulSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + CoulSu: IncTry= 1024 NBBP= 71631 NTPThr= 100 NPartT= 16 Incr= 44 LDynOK=F GPUOK=F. + CoulSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 + DoSpLW=F IThBeg= 0 IThEnd= 15. + Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + IPart= 11 NShTot= 3993 NShNF= 3993 NShFF= 0 MinMC= 7 + NShCPU= 3993 NBCPU= 780 AvBCPU= 5.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 9 NShTot= 4063 NShNF= 4063 NShFF= 0 MinMC= 7 + NShCPU= 4063 NBCPU= 838 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 13 NShTot= 3934 NShNF= 3934 NShFF= 0 MinMC= 7 + NShCPU= 3934 NBCPU= 757 AvBCPU= 5.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 15 NShTot= 3544 NShNF= 3544 NShFF= 0 MinMC= 7 + NShCPU= 3544 NBCPU= 696 AvBCPU= 5.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 7 NShTot= 4290 NShNF= 4290 NShFF= 0 MinMC= 7 + NShCPU= 4290 NBCPU= 889 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 4 NShTot= 4450 NShNF= 4450 NShFF= 0 MinMC= 7 + NShCPU= 4450 NBCPU= 939 AvBCPU= 4.7 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 3 NShTot= 4573 NShNF= 4573 NShFF= 0 MinMC= 7 + NShCPU= 4573 NBCPU= 984 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 5 NShTot= 4368 NShNF= 4368 NShFF= 0 MinMC= 7 + NShCPU= 4368 NBCPU= 926 AvBCPU= 4.7 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 1 NShTot= 4605 NShNF= 4605 NShFF= 0 MinMC= 7 + NShCPU= 4605 NBCPU= 1011 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 2 NShTot= 4703 NShNF= 4703 NShFF= 0 MinMC= 7 + NShCPU= 4703 NBCPU= 1013 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 0 NShTot= 4844 NShNF= 4844 NShFF= 0 MinMC= 7 + NShCPU= 4844 NBCPU= 1080 AvBCPU= 4.5 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 10 NShTot= 4113 NShNF= 4113 NShFF= 0 MinMC= 7 + NShCPU= 4113 NBCPU= 788 AvBCPU= 5.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 8 NShTot= 4236 NShNF= 4236 NShFF= 0 MinMC= 7 + NShCPU= 4236 NBCPU= 855 AvBCPU= 5.0 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 14 NShTot= 4014 NShNF= 4014 NShFF= 0 MinMC= 7 + NShCPU= 4014 NBCPU= 761 AvBCPU= 5.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 12 NShTot= 4000 NShNF= 4000 NShFF= 0 MinMC= 7 + NShCPU= 4000 NBCPU= 760 AvBCPU= 5.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 6 NShTot= 4407 NShNF= 4407 NShFF= 0 MinMC= 7 + NShCPU= 4407 NBCPU= 910 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + CoulSu: NxtVal= 705 LenVP= 209701351 MinMC= 7. + ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. + Remaining memory in FofDFT 3199.98 Mw + CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. + CalDSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + CalDSu: NPrtUS= 16 ThrOK=T IAlg=1 DoDPD=T LenP= 3828 LenD1P= 0 GPUOK=F + ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. + IPart= 12 9494 of 10184 points in 9 batches and 35 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 3 8337 of 8948 points in 8 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 11 9194 of 9630 points in 8 batches and 53 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 4 8695 of 9642 points in 10 batches and 67 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 7 8023 of 8260 points in 7 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 0 11146 of 12108 points in 11 batches and 60 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 5 9395 of 10030 points in 9 batches and 68 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 2 8750 of 9250 points in 9 batches and 64 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 10 8148 of 8976 points in 9 batches and 85 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 1 8765 of 9040 points in 7 batches and 26 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 14 8962 of 9770 points in 9 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 8 7966 of 8702 points in 10 batches and 78 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 15 9175 of 10156 points in 10 batches and 82 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 6 8156 of 8660 points in 8 batches and 43 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 9 9226 of 9714 points in 8 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 13 9959 of 10522 points in 8 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + Polarizability after L703: + 1 2 3 + 1 0.372092D+02 + 2 -0.118341D+01 0.192823D+02 + 3 0.104583D-05 0.000000D+00 0.166107D+02 + Dipole Derivatives after L703: + 1 2 3 4 5 + 1 0.674043D+00 0.745929D-01 0.000000D+00 -0.796529D+00 0.223099D-01 + 2 -0.210791D-01 0.973753D-02 0.000000D+00 0.183205D-01 0.125607D+00 + 3 0.000000D+00 0.106375D-05 0.220764D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 1 0.000000D+00 -0.571905D-01 -0.112932D-01 -0.334071D-02 -0.571912D-01 + 2 0.000000D+00 -0.161166D-01 0.234018D-01 -0.580469D-01 -0.161146D-01 + 3 0.128079D+00 -0.403951D-01 -0.608793D-01 -0.348979D-01 0.403983D-01 + 11 12 13 14 15 + 1 -0.112928D-01 0.334059D-02 -0.638161D-01 -0.832099D-02 0.000000D+00 + 2 0.234114D-01 0.580418D-01 0.672016D-01 -0.468476D-01 0.468668D-05 + 3 0.608742D-01 -0.349057D-01 -0.264552D-05 0.447895D-05 0.641924D-01 + 16 17 18 19 20 + 1 -0.464503D-01 0.267985D-01 0.000000D+00 0.347134D+00 -0.927944D-01 + 2 -0.377977D-01 -0.202877D+00 0.000000D+00 0.558581D-02 0.675663D-01 + 3 0.000000D+00 0.000000D+00 -0.439586D+00 0.000000D+00 0.000000D+00 + 21 + 1 0.000000D+00 + 2 0.000000D+00 + 3 0.295042D+00 + Hessian after L703: + 1 2 3 4 5 + 1 0.258787D+00 + 2 -0.236049D-01 0.563714D+00 + 3 0.000000D+00 0.000000D+00 0.567163D+00 + 4 0.103284D-01 0.386281D-02 0.000000D+00 -0.297021D-01 + 5 -0.140291D-01 -0.308756D-01 0.000000D+00 -0.685961D-03 0.580052D-01 + 6 0.000000D+00 0.000000D+00 -0.247882D-01 0.000000D+00 0.000000D+00 + 7 -0.448960D-01 -0.354508D-01 -0.619476D-01 -0.142663D-01 -0.961229D-02 + 8 -0.309670D-01 -0.120476D+00 -0.119347D+00 0.148238D-03 -0.189083D-02 + 9 -0.541364D-01 -0.119055D+00 -0.247040D+00 0.226882D-02 -0.282155D-03 + 10 -0.448968D-01 -0.354473D-01 0.619524D-01 -0.142665D-01 -0.961101D-02 + 11 -0.309640D-01 -0.120458D+00 0.119338D+00 0.148038D-03 -0.189062D-02 + 12 0.541408D-01 0.119045D+00 -0.247058D+00 -0.226898D-02 0.282178D-03 + 13 -0.661855D-01 0.105578D+00 -0.424214D-05 -0.197574D-01 0.188585D-01 + 14 0.958405D-01 -0.294082D+00 0.100444D-04 -0.435581D-02 -0.132399D-04 + 15 -0.377729D-05 0.101186D-04 -0.485867D-01 0.000000D+00 0.000000D+00 + 16 -0.112223D+00 -0.173370D-01 0.000000D+00 0.711460D-01 -0.402755D-02 + 17 -0.146643D-02 -0.399941D-03 0.000000D+00 0.103759D-01 -0.202733D-01 + 18 0.000000D+00 0.000000D+00 0.722516D-03 0.000000D+00 0.000000D+00 + 19 -0.913708D-03 0.239894D-02 0.000000D+00 -0.348208D-02 0.191075D-01 + 20 0.519103D-02 0.257855D-02 0.000000D+00 -0.949326D-02 -0.306168D-02 + 21 0.000000D+00 0.000000D+00 -0.412940D-03 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.287573D-01 + 7 -0.158382D-01 0.478183D-01 + 8 -0.216610D-02 0.351127D-01 0.123003D+00 + 9 -0.856636D-03 0.601412D-01 0.130481D+00 0.261574D+00 + 10 0.158389D-01 0.327094D-02 0.444325D-02 -0.721595D-02 0.478192D-01 + 11 0.216623D-02 0.444393D-02 0.966536D-02 -0.141178D-01 0.351094D-01 + 12 -0.856676D-03 0.721578D-02 0.141157D-01 -0.167189D-01 -0.601460D-01 + 13 0.000000D+00 0.430678D-02 -0.870175D-02 -0.149416D-03 0.430691D-02 + 14 0.000000D+00 0.625635D-02 -0.106266D-01 0.227009D-02 0.625556D-02 + 15 0.467661D-03 0.106369D-01 -0.236821D-01 0.233348D-02 -0.106373D-01 + 16 0.000000D+00 0.337382D-02 -0.783648D-04 -0.475751D-03 0.337391D-02 + 17 0.000000D+00 -0.187193D-03 0.169007D-03 0.572285D-03 -0.187149D-03 + 18 -0.427635D-02 0.443073D-03 0.540608D-03 0.890394D-03 -0.443123D-03 + 19 0.000000D+00 0.392419D-03 0.429764D-04 -0.432479D-03 0.392398D-03 + 20 0.000000D+00 -0.562695D-03 0.156464D-03 0.131026D-03 -0.562713D-03 + 21 0.155289D-02 -0.651146D-03 0.580530D-04 -0.182495D-03 0.651173D-03 + 11 12 13 14 15 + 11 0.122983D+00 + 12 -0.130471D+00 0.261594D+00 + 13 -0.870196D-02 0.150109D-03 0.712091D-01 + 14 -0.106249D-01 -0.226906D-02 -0.106064D+00 0.314222D+00 + 15 0.236830D-01 0.233176D-02 0.426012D-05 -0.110475D-04 0.439722D-01 + 16 -0.783730D-04 0.475844D-03 0.635141D-02 0.295317D-02 0.000000D+00 + 17 0.168919D-03 -0.572234D-03 0.453402D-03 0.157527D-02 0.000000D+00 + 18 -0.540540D-03 0.890476D-03 0.000000D+00 0.000000D+00 -0.138309D-03 + 19 0.430323D-04 0.432432D-03 -0.231302D-03 -0.885851D-03 0.000000D+00 + 20 0.156439D-03 -0.131039D-03 -0.142252D-02 -0.449516D-03 0.000000D+00 + 21 -0.581056D-04 -0.182510D-03 0.000000D+00 0.000000D+00 -0.380070D-03 + 16 17 18 19 20 + 16 0.607132D-01 + 17 -0.511945D-01 0.514380D+00 + 18 0.000000D+00 0.000000D+00 0.241909D-02 + 19 -0.327353D-01 0.422059D-01 0.000000D+00 0.365775D-01 + 20 0.697626D-01 -0.495620D+00 0.000000D+00 -0.629125D-01 0.496240D+00 + 21 0.000000D+00 0.000000D+00 -0.507814D-03 0.000000D+00 0.000000D+00 + 21 + 21 0.112937D-03 + Leave Link 703 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 61.3 elap: 3.9 + (Enter /usr/local/g16/l716.exe) + FrcOut: + IF = 49 IFX = 70 IFXYZ = 91 + IFFX = 112 IFFFX = 343 IFLen = 21 + IFFLen= 231 IFFFLn= 0 IEDerv= 343 + LEDerv= 1061 IFroze= 1676 ICStrt= 15046 + Dipole =-4.73544135D-01-5.44064733D-01 1.12208289D-07 + DipoleDeriv = 6.74043304D-01-2.10791341D-02-5.58906048D-07 + 7.45929442D-02 9.73753487D-03 1.06375099D-06 + 4.70044541D-07 9.53814759D-07 2.20763581D-02 + -7.96528893D-01 1.83205410D-02 1.20549088D-07 + 2.23098890D-02 1.25607212D-01-3.54568953D-07 + 3.65123461D-07-4.16280161D-07 1.28078538D-01 + -5.71904710D-02-1.61165501D-02-4.03951457D-02 + -1.12931538D-02 2.34018220D-02-6.08793208D-02 + -3.34070706D-03-5.80469245D-02-3.48979365D-02 + -5.71911880D-02-1.61146463D-02 4.03982730D-02 + -1.12928306D-02 2.34113823D-02 6.08741734D-02 + 3.34059353D-03 5.80417686D-02-3.49057013D-02 + -6.38161314D-02 6.72016402D-02-2.64552350D-06 + -8.32099304D-03-4.68476438D-02 4.47895089D-06 + -1.34302142D-07 4.68668358D-06 6.41923906D-02 + -4.64502540D-02-3.77976653D-02 4.15492219D-08 + 2.67985350D-02-2.02876655D-01-2.80548912D-08 + -5.15648722D-07-1.97598894D-08-4.39585796D-01 + 3.47133633D-01 5.58581468D-03-8.49854282D-08 + -9.27943907D-02 6.75663484D-02-1.26141555D-08 + -7.16825961D-08-4.85596040D-08 2.95042147D-01 + Polarizability= 3.72091892D+01-1.18340967D+00 1.92823270D+01 + 1.04582977D-06 5.08499560D-07 1.66107171D+01 + Quadrupole =-4.13765491D-01 8.97750549D-01-4.83985058D-01 + -1.75877805D+00 2.69552351D-07-1.74410468D-06 + VibFq2-Diag1: N= 21 IV= 8 MDV= 3355426134 NE2= 159782196 + Full mass-weighted force constant matrix: + Low frequencies ----1102.1382 -108.1465 -29.6922 -23.9117 -19.7316 -0.0012 + Low frequencies --- -0.0011 -0.0010 267.0558 + OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00 + OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 2.70D-17 + OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.99D-01 ElMax1N= 4.99D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 1.33D-16 + OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.51D-01 ElMax1N= 6.51D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.13D-16 + OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.45D-01 ElMax1N= 6.45D-01 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.11D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 1.03D-16 + OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 6.36D-01 DotN= 6.36D-01 ElMax1= 6.36D-01 ElMax1N= 6.36D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 1.21D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 1.22D-18 + OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 2.70D-01 DotN= 2.70D-01 ElMax1= 2.70D-01 ElMax1N= 2.70D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 4.77D-08 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 1.49D-18 + OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 2.64D-01 DotN= 2.64D-01 ElMax1= 2.64D-01 ElMax1N= 2.64D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 1.32D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 8.05D-18 + OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 9.52D-01 DotN= 9.52D-01 ElMax1= 9.52D-01 ElMax1N= 9.52D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 2.16D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 2.48D-17 + OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 9.23D-01 DotN= 9.23D-01 ElMax1= 9.23D-01 ElMax1N= 9.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 2.17D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 3.49D-17 + OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 9.18D-01 DotN= 9.18D-01 ElMax1= 9.18D-01 ElMax1N= 9.18D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 3.23D-17 + OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 8.96D-01 DotN= 8.96D-01 ElMax1= 8.96D-01 ElMax1N= 8.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 4.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 7.79D-17 + OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 5.05D-01 DotN= 5.05D-01 ElMax1= 5.05D-01 ElMax1N= 5.05D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 4.63D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 2.04D-17 + OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 5.88D-01 DotN= 5.88D-01 ElMax1= 5.88D-01 ElMax1N= 5.88D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 1.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 5.75D-17 + OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 8.69D-01 DotN= 8.69D-01 ElMax1= 8.69D-01 ElMax1N= 8.69D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 4.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 4.13D-17 + OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 4.65D-01 DotN= 4.65D-01 ElMax1= 4.65D-01 ElMax1N= 4.65D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 5.37D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 2.81D-16 + OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 2.03D-01 DotN= 2.03D-01 ElMax1= 3.34D-01 ElMax1N= 3.34D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 1.65D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 9.66D-17 + OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 8.60D-01 DotN= 8.60D-01 ElMax1= 8.60D-01 ElMax1N= 8.60D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 5.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 1.03D-16 + OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 9.46D-02 DotN= 9.46D-02 ElMax1= 2.81D-01 ElMax1N= 2.81D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 4.66D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 1.02D-16 + OrtVCM: IS= 1 I= 15 IndO= 0 Dot= 3.43D-33 DotN= 3.43D-33 ElMax1= 4.68D-17 ElMax1N= 4.68D-17 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 15 NNew= 14 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.96D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 7.41D-17 + OrtVCM: IS= 1 I= 1 IndO= 0 Dot= 9.54D-04 DotN= 9.54D-04 ElMax1= 2.97D-02 ElMax1N= 2.97D-02 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 15 NDo= 1 NNew= 0 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.96D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 1.43D-16 + OrtVCM: IS= 1 I= 1 IndO= 21 Dot= 5.83D-02 DotN= 5.83D-02 ElMax1= 2.32D-01 ElMax1N= 2.32D-01 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 16 NDo= 1 NNew= 1 + VibFq2-Diag2: N= 15 IV= 8 MDV= 3355426134 NE2= 223695075 + ****** 2 imaginary frequencies (negative Signs) ****** + Dipole derivative wrt mode 1: -2.27495D+01 9.31292D-01 1.25257D-06 + Vibrational polarizability contributions from mode 1 11.4658344 0.0192147 0.0000000 + Dipole derivative wrt mode 2: 5.12636D-06 7.87250D-08 7.96460D+00 + Vibrational polarizability contributions from mode 2 0.0000000 0.0000000 466.8942969 + Dipole derivative wrt mode 3: 4.68551D-05 6.65385D-07 3.43587D+00 + Vibrational polarizability contributions from mode 3 0.0000000 0.0000000 4.4581111 + Dipole derivative wrt mode 4: -2.91044D+00 5.12682D-01 4.47694D-05 + Vibrational polarizability contributions from mode 4 1.7314087 0.0537253 0.0000000 + Dipole derivative wrt mode 5: 7.87265D+00 2.71674D-01 -1.85341D-05 + Vibrational polarizability contributions from mode 5 3.3534919 0.0039935 0.0000000 + Dipole derivative wrt mode 6: 1.23027D+01 -8.67659D-01 1.75907D-05 + Vibrational polarizability contributions from mode 6 5.1941570 0.0258353 0.0000000 + Dipole derivative wrt mode 7: -4.97741D-05 -3.73955D-05 4.71540D+00 + Vibrational polarizability contributions from mode 7 0.0000000 0.0000000 0.4706447 + Dipole derivative wrt mode 8: 2.12926D+00 -7.80209D-02 -1.83884D-05 + Vibrational polarizability contributions from mode 8 0.0781356 0.0001049 0.0000000 + Dipole derivative wrt mode 9: 4.02287D+00 4.45970D+00 1.01479D-05 + Vibrational polarizability contributions from mode 9 0.2255167 0.2771524 0.0000000 + Dipole derivative wrt mode 10: -6.69734D-05 -8.99239D-06 1.44966D+00 + Vibrational polarizability contributions from mode 10 0.0000000 0.0000000 0.0272229 + Dipole derivative wrt mode 11: 2.95565D+00 1.12757D+00 2.11280D-05 + Vibrational polarizability contributions from mode 11 0.1085398 0.0157969 0.0000000 + Dipole derivative wrt mode 12: 1.51805D+00 1.43683D-01 5.28086D-05 + Vibrational polarizability contributions from mode 12 0.0065325 0.0000585 0.0000000 + Dipole derivative wrt mode 13: -3.51709D-01 -2.75865D+00 -7.81216D-04 + Vibrational polarizability contributions from mode 13 0.0003239 0.0199244 0.0000000 + Dipole derivative wrt mode 14: 1.12425D-04 6.63998D-04 -3.05777D+00 + Vibrational polarizability contributions from mode 14 0.0000000 0.0000000 0.0243929 + Dipole derivative wrt mode 15: -3.81485D+00 2.32167D+00 -3.27343D-07 + Vibrational polarizability contributions from mode 15 0.0278448 0.0103131 0.0000000 + Diagonal vibrational polarizability: + 22.1917854 0.4261189 471.8746685 + NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10 + NorSel: MapVib= 11 12 13 14 15 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1102.1380 -60.4674 266.9491 + Red. masses -- 1.1301 1.0379 1.0750 + Frc consts -- 0.8088 0.0022 0.0451 + IR Inten -- 518.4079 63.4348 11.8052 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.04 + 2 1 0.95 -0.02 -0.00 -0.00 -0.00 -0.16 0.00 -0.00 0.63 + 3 1 0.14 -0.00 -0.03 -0.12 0.22 -0.11 0.50 0.07 -0.14 + 4 1 0.14 -0.00 0.03 0.12 -0.22 -0.11 -0.50 -0.07 -0.14 + 5 1 0.22 0.07 -0.00 -0.00 0.00 0.31 0.00 0.00 -0.12 + 6 8 -0.09 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.06 + 7 1 0.03 0.03 0.00 0.00 0.00 0.85 0.00 0.00 0.18 + 4 5 6 + A A A + Frequencies -- 362.8485 705.2431 885.5425 + Red. masses -- 1.1124 2.8240 1.2553 + Frc consts -- 0.0863 0.8276 0.5800 + IR Inten -- 8.7335 62.0524 152.1092 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.03 0.00 0.31 -0.05 -0.00 0.06 0.07 -0.00 + 2 1 -0.00 0.48 0.00 -0.44 -0.17 -0.00 -0.13 -0.15 0.00 + 3 1 0.35 -0.11 0.01 -0.12 0.12 0.02 0.20 -0.05 0.03 + 4 1 0.35 -0.11 -0.01 -0.12 0.12 -0.02 0.20 -0.05 -0.03 + 5 1 -0.47 -0.18 -0.00 0.68 0.11 0.00 -0.34 -0.08 -0.00 + 6 8 -0.04 -0.03 -0.00 -0.22 0.02 0.00 -0.09 -0.04 0.00 + 7 1 -0.48 -0.08 0.00 -0.31 0.00 -0.00 0.85 0.08 0.00 + 7 8 9 + A A A + Frequencies -- 1127.5571 1249.6017 1389.6753 + Red. masses -- 1.0991 1.1161 1.1103 + Frc consts -- 0.8233 1.0268 1.2633 + IR Inten -- 22.2350 4.5399 36.0725 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.09 -0.10 -0.00 0.00 -0.02 -0.09 -0.00 + 2 1 -0.00 -0.00 0.78 -0.30 -0.13 -0.00 -0.06 0.70 0.00 + 3 1 -0.40 -0.09 0.09 0.54 -0.05 -0.13 -0.02 0.36 -0.25 + 4 1 0.40 0.09 0.09 0.54 -0.05 0.13 -0.02 0.36 0.25 + 5 1 -0.00 0.00 0.17 0.47 0.20 -0.00 0.13 -0.01 0.00 + 6 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 + 7 1 -0.00 -0.00 0.04 -0.03 -0.00 -0.00 0.30 0.03 -0.00 + 10 11 12 + A A A + Frequencies -- 1441.3335 1471.7180 3081.1546 + Red. masses -- 1.0623 1.0228 1.0223 + Frc consts -- 1.3003 1.3052 5.7180 + IR Inten -- 2.1015 10.0073 2.3251 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.07 -0.02 0.03 -0.00 0.04 0.00 0.00 + 2 1 0.00 -0.00 -0.10 -0.04 0.53 -0.00 0.01 -0.00 0.00 + 3 1 0.26 -0.36 0.09 -0.11 -0.42 0.29 -0.11 -0.28 -0.48 + 4 1 -0.26 0.36 0.09 -0.11 -0.42 -0.29 -0.11 -0.28 0.48 + 5 1 -0.00 0.00 0.75 0.34 0.16 -0.00 -0.20 0.56 -0.00 + 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 + 7 1 -0.00 -0.00 -0.01 0.18 0.02 -0.00 -0.00 -0.00 0.00 + 13 14 15 + A A A + Frequencies -- 3206.0542 3211.7367 3750.3522 + Red. masses -- 1.1070 1.1077 1.0667 + Frc consts -- 6.7044 6.7324 8.8397 + IR Inten -- 7.7339 9.3500 19.9432 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.09 -0.00 -0.00 0.00 -0.10 0.00 0.00 -0.00 + 2 1 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 + 3 1 0.10 0.20 0.36 0.16 0.36 0.58 -0.00 0.00 0.00 + 4 1 0.10 0.20 -0.36 -0.16 -0.36 0.58 -0.00 0.00 -0.00 + 5 1 -0.29 0.74 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 + 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 0.00 + 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.13 0.99 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 8 and mass 15.99491 + Atom 7 has atomic number 1 and mass 1.00783 + Molecular mass: 33.03404 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 15.03164 195.69030 198.85543 + X 0.99976 -0.02205 0.00000 + Y 0.02205 0.99976 0.00000 + Z -0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 5.76211 0.44261 0.43556 + Rotational constants (GHZ): 120.06282 9.22244 9.07564 + 2 imaginary frequencies ignored. + Zero-point vibrational energy 132485.0 (Joules/Mol) + 31.66468 (Kcal/Mol) + Warning -- explicit consideration of 2 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 384.08 522.06 1014.69 1274.10 1622.30 + (Kelvin) 1797.90 1999.43 2073.76 2117.47 4433.09 + 4612.80 4620.97 5395.92 + + Zero-point correction= 0.050461 (Hartree/Particle) + Thermal correction to Energy= 0.054327 + Thermal correction to Enthalpy= 0.055271 + Thermal correction to Gibbs Free Energy= 0.025765 + Sum of electronic and zero-point Energies= -116.202935 + Sum of electronic and thermal Energies= -116.199069 + Sum of electronic and thermal Enthalpies= -116.198125 + Sum of electronic and thermal Free Energies= -116.227631 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 34.091 11.300 62.101 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 36.416 + Rotational 0.889 2.981 20.997 + Vibrational 32.313 5.338 3.310 + Vibration 1 0.672 1.734 1.616 + Vibration 2 0.737 1.549 1.110 + Q Log10(Q) Ln(Q) + Total Bot 0.140899D-11 -11.851092 -27.288147 + Total V=0 0.228708D+12 11.359282 26.155713 + Vib (Bot) 0.109038D-22 -22.962420 -52.872927 + Vib (Bot) 1 0.725084D+00 -0.139612 -0.321468 + Vib (Bot) 2 0.504182D+00 -0.297412 -0.684817 + Vib (V=0) 0.176992D+01 0.247953 0.570933 + Vib (V=0) 1 0.138076D+01 0.140120 0.322637 + Vib (V=0) 2 0.121007D+01 0.082811 0.190679 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.746271D+07 6.872896 15.825429 + Rotational 0.865769D+04 3.937402 9.066204 + Write normal modes, IRwNMS= 765 IRotNM=-1 NVibU= 15. + + TS0 + IR Spectrum + + 3 33 3 111 1 1 + 7 22 0 443 2 1 8 7 3 2 + 5 10 8 749 5 2 8 0 6 6 + 0 26 1 210 0 8 6 5 3 7 + + X XX X XXX X X X X X X + X X X X X X + X X X X X + X X X + X X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + + Forces in standard orientation: + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000959212 -0.000477374 0.000000309 + 2 1 -0.000004596 0.000501426 -0.000000000 + 3 1 0.000289455 0.000485448 0.000705238 + 4 1 0.000289576 0.000485546 -0.000705567 + 5 1 0.000577925 -0.000834965 0.000000013 + 6 8 -0.000140072 -0.000196766 0.000000005 + 7 1 -0.000053077 0.000036686 0.000000002 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000959212 RMS 0.000443327 + ***** Axes restored to original set ***** + Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000419279 0.000972837 0.000160521 + 2 1 0.000437135 -0.000090791 0.000228296 + 3 1 0.000769643 -0.000115885 -0.000459375 + 4 1 0.000078684 -0.000600812 0.000671019 + 5 1 -0.000725972 -0.000373342 -0.000603941 + 6 8 -0.000172015 0.000166124 -0.000033918 + 7 1 0.000031804 0.000041868 0.000037397 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000972837 RMS 0.000443327 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.564399D+00 + 2 0.204740D-01 0.297922D+00 + 3 0.709109D-02 -0.102955D+00 0.527343D+00 + 4 -0.294448D-01 0.121436D-01 0.236158D-02 0.509829D-01 + 5 -0.219230D-02 0.293028D-02 0.105475D-01 -0.409935D-02 -0.198888D-01 + 6 -0.378668D-02 0.193113D-01 -0.188209D-01 0.118290D-01 -0.233690D-01 + 7 -0.253036D+00 0.293048D-02 0.127712D+00 -0.273877D-02 -0.156343D-02 + 8 0.101662D-01 -0.308416D-01 -0.401829D-03 0.151753D-01 -0.943970D-02 + 9 0.130464D+00 0.421081D-02 -0.128535D+00 0.565508D-02 -0.209906D-02 + 10 -0.490377D-01 0.368975D-02 -0.747279D-02 -0.602568D-03 0.176349D-02 + 11 0.363861D-02 -0.135273D+00 0.149508D+00 0.664293D-03 -0.183364D-01 + 12 -0.714312D-02 0.140503D+00 -0.228102D+00 0.142799D-03 -0.895648D-02 + 13 -0.234576D+00 -0.363052D-01 -0.129282D+00 0.144793D-03 0.362316D-02 + 14 -0.441072D-01 -0.371833D-01 -0.220759D-01 -0.149767D-01 -0.141323D-01 + 15 -0.132628D+00 -0.173057D-01 -0.137096D+00 -0.662064D-02 -0.404647D-02 + 16 -0.187416D-03 0.172420D-02 0.183140D-03 -0.164154D-01 -0.590983D-02 + 17 0.144404D-01 -0.981481D-01 -0.335752D-01 0.563083D-02 0.600637D-01 + 18 0.563689D-02 -0.413489D-01 -0.135650D-01 -0.500605D-02 0.239808D-01 + 19 0.188321D-02 -0.465681D-02 -0.593469D-03 -0.192615D-02 0.837827D-02 + 20 -0.241963D-02 0.593711D-03 -0.104746D-02 -0.145379D-01 -0.119674D-02 + 21 0.365894D-03 -0.241509D-02 -0.122502D-02 -0.836173D-02 0.394263D-02 + 6 7 8 9 10 + 6 0.259664D-01 + 7 0.602699D-03 0.268096D+00 + 8 -0.130977D-01 -0.466728D-02 0.329885D-01 + 9 -0.483525D-02 -0.140243D+00 -0.989597D-03 0.131311D+00 + 10 -0.151230D-02 0.336036D-02 -0.167864D-01 0.204675D-01 0.448154D-01 + 11 0.116040D-01 0.811773D-03 0.268926D-02 -0.280249D-02 -0.456022D-02 + 12 0.192519D-02 -0.276632D-02 0.968337D-02 -0.983225D-02 0.773774D-02 + 13 0.135646D-02 -0.166505D-01 -0.479057D-02 -0.161294D-01 0.160376D-02 + 14 -0.154180D-01 0.188293D-02 0.119084D-02 0.102640D-02 0.163339D-01 + 15 -0.531553D-02 0.149251D-01 0.319109D-02 0.114733D-01 -0.191638D-01 + 16 -0.995551D-02 0.816530D-03 0.182695D-03 -0.587482D-03 -0.133847D-03 + 17 0.310361D-01 0.498097D-03 0.285706D-02 0.737162D-03 -0.149286D-03 + 18 0.294809D-02 -0.421631D-03 0.159162D-02 0.759625D-03 -0.100201D-03 + 19 0.146637D-02 0.152554D-03 0.720125D-03 0.372929D-03 -0.538973D-05 + 20 -0.100667D-01 0.107429D-03 0.555662D-03 -0.832261D-04 -0.291244D-03 + 21 -0.186799D-02 0.190484D-03 0.230557D-04 -0.341827D-03 0.438431D-04 + 11 12 13 14 15 + 11 0.143012D+00 + 12 -0.153545D+00 0.244569D+00 + 13 -0.961656D-03 0.161081D-02 0.248743D+00 + 14 0.503139D-02 0.107789D-01 0.403836D-01 0.397450D-01 + 15 -0.604018D-02 -0.106214D-01 0.142514D+00 0.228770D-01 0.140915D+00 + 16 0.340527D-03 0.140469D-03 0.117419D-02 -0.668816D-03 0.515636D-03 + 17 0.298141D-02 0.121640D-02 -0.267165D-02 0.600736D-02 0.100232D-02 + 18 0.468401D-03 0.158574D-02 -0.343388D-03 0.222688D-02 0.606824D-03 + 19 0.666816D-04 0.277630D-03 -0.439670D-03 0.115230D-02 0.457741D-03 + 20 -0.104717D-03 0.320737D-03 0.722250D-03 -0.659042D-03 0.321929D-03 + 21 0.807900D-03 0.476433D-03 0.273344D-03 0.584745D-03 0.378245D-04 + 16 17 18 19 20 + 16 0.391240D+00 + 17 -0.436750D-01 0.522742D-01 + 18 0.218966D+00 -0.531827D-02 0.133999D+00 + 19 -0.376494D+00 0.259266D-01 -0.218732D+00 0.376829D+00 + 20 0.480062D-01 -0.260356D-01 0.183994D-01 -0.315871D-01 0.268467D-01 + 21 -0.209263D+00 0.490147D-02 -0.126334D+00 0.216751D+00 -0.784472D-02 + 21 + 21 0.129255D+00 + Final forces over variables, Energy=-1.16253396D+02: + -4.19278814D-04 4.37135003D-04 7.69642726D-04 7.86837383D-05 + -7.25971689D-04-1.72015456D-04 3.18044918D-05 9.72836994D-04 + -9.07906957D-05-1.15884800D-04-6.00812171D-04-3.73341666D-04 + 1.66124470D-04 4.18678680D-05 1.60521347D-04 2.28296131D-04 + -4.59375090D-04 6.71019153D-04-6.03940912D-04-3.39177546D-05 + 3.73971249D-05 + Leave Link 716 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.08202 -0.00016 0.00419 0.00580 0.03592 + Eigenvalues --- 0.05846 0.06944 0.09026 0.10478 0.10753 + Eigenvalues --- 0.21524 0.46648 0.75836 0.76112 0.83930 + Eigenvalue 1 is -8.20D-02 should be greater than 0.000000 Eigenvector: + Y2 Y6 Z2 Y5 Z6 + 1 0.78856 -0.37209 0.35193 0.19858 -0.15619 + Y3 Y4 Z4 Y1 X5 + 1 0.12917 0.10085 0.08754 -0.07343 -0.05755 + Eigenvalue 2 is -1.56D-04 should be greater than 0.000000 Eigenvector: + Z7 X7 Y7 Z3 Z5 + 1 0.64165 -0.39226 -0.27519 -0.24238 0.23480 + X4 Z2 Z6 Y4 X5 + 1 0.22967 -0.20912 -0.15998 0.15274 -0.14355 + Angle between quadratic step and forces= 73.91 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000893 0.000297 -0.000416 + Rot= 1.000000 0.000081 0.000057 -0.000133 Ang= 0.02 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.04608 -0.00042 0.00000 0.00006 -0.00013 -0.04621 + Y1 -2.29971 0.00097 0.00000 -0.00171 -0.00156 -2.30127 + Z1 -0.81965 0.00016 0.00000 -0.00070 -0.00075 -0.82040 + X2 -0.31796 0.00044 0.00000 0.01722 0.01637 -0.30159 + Y2 -0.11776 -0.00009 0.00000 -0.00494 -0.00473 -0.12249 + Z2 -0.05007 0.00023 0.00000 0.00842 0.00799 -0.04208 + X3 1.69425 0.00077 0.00000 -0.00020 -0.00025 1.69400 + Y3 -2.33701 -0.00012 0.00000 -0.01052 -0.01008 -2.34709 + Z3 -1.91297 -0.00046 0.00000 -0.00599 -0.00583 -1.91880 + X4 0.01337 0.00008 0.00000 -0.00127 -0.00132 0.01205 + Y4 -3.51613 -0.00060 0.00000 -0.01127 -0.01084 -3.52697 + Z4 0.83634 0.00067 0.00000 -0.00425 -0.00410 0.83224 + X5 -1.71930 -0.00073 0.00000 -0.00507 -0.00505 -1.72435 + Y5 -2.61045 -0.00037 0.00000 0.00658 0.00610 -2.60434 + Z5 -1.97590 -0.00060 0.00000 -0.00029 -0.00048 -1.97637 + X6 -0.25782 -0.00017 0.00000 -0.00240 -0.00396 -0.26178 + Y6 2.10193 0.00017 0.00000 0.00250 0.00288 2.10481 + Z6 0.93866 -0.00003 0.00000 -0.00039 -0.00118 0.93748 + X7 1.32767 0.00003 0.00000 -0.00402 -0.00565 1.32202 + Y7 1.97115 0.00004 0.00000 0.01729 0.01823 1.98938 + Z7 1.85183 0.00004 0.00000 0.00494 0.00435 1.85618 + Item Value Threshold Converged? + Maximum Force 0.000973 0.000450 NO + RMS Force 0.000443 0.000300 NO + Maximum Displacement 0.018234 0.001800 NO + RMS Displacement 0.007239 0.001200 NO + Predicted change in Energy=-9.821567D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 0.9 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.721284D+00 0.183332D+01 0.611530D+01 + x 0.475927D+00 0.120969D+01 0.403508D+01 + y -0.538657D+00 -0.136913D+01 -0.456693D+01 + z 0.599323D-01 0.152333D+00 0.508127D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.243674D+02 0.361088D+01 0.401764D+01 + aniso 0.195091D+02 0.289095D+01 0.321662D+01 + xx 0.186346D+02 0.276136D+01 0.307242D+01 + yx 0.444202D+00 0.658240D-01 0.732391D-01 + yy 0.337206D+02 0.499688D+01 0.555978D+01 + zx 0.142774D+01 0.211569D+00 0.235402D+00 + zy 0.760954D+01 0.112762D+01 0.125464D+01 + zz 0.207471D+02 0.307440D+01 0.342073D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -0.53300832 -1.74860247 1.61892023 + 1 -0.21068219 -0.23916939 -0.12601728 + 1 1.21218699 -1.79140036 2.70425836 + 1 -2.14355590 -1.07490712 2.70416865 + 1 -0.91206655 -3.52407347 0.65086268 + 8 0.18276130 1.60328374 -1.66185041 + 1 0.46887748 2.94313995 -0.44214911 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.721284D+00 0.183332D+01 0.611530D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.721284D+00 0.183332D+01 0.611530D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.243674D+02 0.361088D+01 0.401764D+01 + aniso 0.195091D+02 0.289095D+01 0.321662D+01 + xx 0.172232D+02 0.255221D+01 0.283972D+01 + yx 0.286810D+01 0.425009D+00 0.472886D+00 + yy 0.300418D+02 0.445173D+01 0.495322D+01 + zx -0.181988D+01 -0.269679D+00 -0.300058D+00 + zy -0.852237D+01 -0.126288D+01 -0.140515D+01 + zz 0.258373D+02 0.382869D+01 0.425999D+01 + + ---------------------------------------------------------------------- + + Test job not archived. + 1\1\GINC-N131\Freq\UB3LYP\6-31G(2df,p)\C1H5O1(2)\ALON\07-Oct-2024\0\\# + P guess=read ub3lyp/6-31g(2df,p) freq IOp(7/33=1) integral=(grid=ultra + fine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight)\\TS0\\0,2\C,-0.024385 + ,-1.216954,-0.433739\H,-0.168255,-0.062314,-0.026495\H,0.89656,-1.2366 + 9,-1.012298\H,0.007074,-1.860654,0.442571\H,-0.909812,-1.381389,-1.045 + 6\O,-0.13643,1.112294,0.496718\H,0.702574,1.043088,0.979945\\Version=E + M64L-G16RevC.01\State=2-A\HF=-116.253396\S2=0.756767\S2-1=0.\S2A=0.750 + 02\RMSD=3.933e-09\RMSF=4.433e-04\ZeroPoint=0.0504609\Thermal=0.0543271 + \ETot=-116.1990689\HTot=-116.1981247\GTot=-116.2276309\Dipole=0.475927 + 3,-0.5386574,0.0599323\DipoleDeriv=0.0128644,-0.0597935,-0.0312765,0.0 + 168635,0.58253,0.2506727,0.0015997,0.2038112,0.1104628,0.1263092,-0.01 + 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HAVE! + + -- FROM MRS. SEVERN'S DESK + Job cpu time: 0 days 0 hours 3 minutes 43.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Mon Oct 7 08:21:39 2024.