From 4b5559edf828d7660dde9109b9eed83caac681c0 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 14:50:24 +0300 Subject: [PATCH 01/27] added psi4 to determine_ess --- arc/common.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/arc/common.py b/arc/common.py index 6621bf0f44..3a0770f7d9 100644 --- a/arc/common.py +++ b/arc/common.py @@ -26,7 +26,7 @@ import pandas as pd import qcelemental as qcel -from arkane.ess import ess_factory, GaussianLog, MolproLog, OrcaLog, QChemLog, TeraChemLog +from arkane.ess import ess_factory, GaussianLog, MolproLog, OrcaLog, QChemLog, TeraChemLog, Psi4Log import rmgpy from rmgpy.exceptions import AtomTypeError, ILPSolutionError, ResonanceError from rmgpy.molecule.atomtype import ATOMTYPES @@ -146,6 +146,8 @@ def determine_ess(log_file: str) -> str: return 'qchem' if isinstance(log, TeraChemLog): return 'terachem' + if isinstance(log, Psi4Log): + return 'psi4' raise InputError(f'Could not identify the log file in {log_file} as belonging to ' f'Gaussian, Molpro, Orca, QChem, or TeraChem.') From 4e934e679e1e875d60d864b7ae08ce89e9bdd229 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:59:06 +0300 Subject: [PATCH 02/27] Test: determine_ess --- arc/commonTest.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/arc/commonTest.py b/arc/commonTest.py index d9a7db978e..c78fde20f3 100644 --- a/arc/commonTest.py +++ b/arc/commonTest.py @@ -451,10 +451,11 @@ def test_determine_ess(self): gaussian = os.path.join(common.ARC_PATH, 'arc', 'testing', 'composite', 'SO2OO_CBS-QB3.log') qchem = os.path.join(common.ARC_PATH, 'arc', 'testing', 'freq', 'C2H6_freq_QChem.out') molpro = os.path.join(common.ARC_PATH, 'arc', 'testing', 'freq', 'CH2O_freq_molpro.out') - + psi4 = os.path.join(common.ARC_PATH, 'arc', 'testing', 'freq', 'psi4_vinoxy.out') self.assertEqual(common.determine_ess(gaussian), 'gaussian') self.assertEqual(common.determine_ess(qchem), 'qchem') self.assertEqual(common.determine_ess(molpro), 'molpro') + self.assertEqual(common.determine_ess(psi4), 'psi4') def test_sort_two_lists_by_the_first(self): """Test the sort_two_lists_by_the_first function""" From a5883b084cde6775ac180837def0c990d16051c5 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Tue, 23 Aug 2022 18:47:35 +0300 Subject: [PATCH 03/27] updated psi4 adapter --- arc/job/adapters/psi_4.py | 283 ++++++++++++++++---------------------- 1 file changed, 119 insertions(+), 164 deletions(-) diff --git a/arc/job/adapters/psi_4.py b/arc/job/adapters/psi_4.py index 9a622df420..f9692e0637 100644 --- a/arc/job/adapters/psi_4.py +++ b/arc/job/adapters/psi_4.py @@ -9,19 +9,18 @@ import os from typing import TYPE_CHECKING, List, Optional, Tuple, Union -import psi4 from mako.template import Template from arc.common import get_logger from arc.imports import incore_commands, settings from arc.job.adapter import JobAdapter -from arc.job.adapters.common import (check_argument_consistency, - is_restricted, +from arc.job.adapters.common import (_initialize_adapter, + check_argument_consistency, set_job_args, - update_input_dict_with_args, - which) + which, + ) from arc.job.factory import register_job_adapter -from arc.job.local import execute_command +from arc.job.local import execute_command, rename_output from arc.level import Level from arc.species.converter import xyz_to_str @@ -31,77 +30,26 @@ logger = get_logger() +constraint_type_dict_optking = {2: 'frozen_distance', 3: 'frozen_angle', 4: 'frozen_dihedral'} # https://psicode.org/psi4manual/master/optking.html +constraint_type_dict_geometric = {2: 'distance', 3: 'angle', 4: 'dihedral'} # https://psicode.org/psi4manual/master/optking.html#interface-to-geometric + default_job_settings, global_ess_settings, input_filenames, output_filenames, rotor_scan_resolution, servers, \ submit_filenames = settings['default_job_settings'], settings['global_ess_settings'], settings['input_filenames'], \ settings['output_filenames'], settings['rotor_scan_resolution'], settings['servers'], \ settings['submit_filenames'] -# psi4.core.be_quiet() -# psi4.core.set_output_file('full_path/output.dat', False) # don't append -# psi4.core.print_out('str') # Prints a string (using printf-like notation) to the output file. -# psi4.core.close_outfile() -# -# psi4.core.set_memory_bytes(int(5e8)) # 4 GB in bytes -# psi4.core.set_num_threads(8) # number of threads, int -# -# # compute_energy(self: psi4.core.Wavefunction) → float -# # energy(self: psi4.core.Wavefunction) → float -# # compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix -# # hessian(self: psi4.core.Wavefunction) -# psi4.driver.frequencies(name='scf' or 'mp2' or 'ci5' or 'ccsd', molecule=mol_obj_if_not_the_last_mol_defined) -# # legacy_frequencies() -# -# -# psi4.core.clean() # Remove scratch files. Call between independent jobs. -# psi4.core.clean_options() -# psi4.core.clean_variables() -# -# xyz_str = """O 0 0 0""" -# psi4.driver.molutil.mol_from_str = psi4.driver.geometry(geom=xyz_str, name='name') -# psi4.driver.molutil.mol_from_array = psi4.driver.molutil.molecule_from_arrays( -# name='label', -# units='Angstrom', -# geom='Cartesian coordinates as ndarray', -# elea='mass number (isotope), ndarray of str int', -# elem='element symbols, ndarray of str; either this or elea', -# molecular_charge=0, -# molecular_multiplicity=1, -# connectivity=[(0, 1, 1), (1, 2, 3), (21, 74, 2)], # 0-indexed atom A, atom B and BO -# ) - -# optking: http://www.psicode.org/psi4manual/master/optking.html - - -# constrained op -# ts opt -# scan ? -# fine grid ? -# r/u ? - - -# trsh: set full_hess_every 1 - - -# job_type_1: '' for sp, irc, or composite methods, 'opt=calcfc', 'opt=(calcfc,ts,noeigen)', -# job_type_2: '' or 'freq iop(7/33=1)' (cannot be combined with CBS-QB3) -# 'scf=(tight,direct) int=finegrid irc=(rcfc,forward,maxpoints=100,stepsize=10) geom=check' for irc f -# 'scf=(tight,direct) int=finegrid irc=(rcfc,reverse,maxpoints=100,stepsize=10) geom=check' for irc r -# scan: '\nD 3 1 5 8 S 36 10.000000' (with the line break) -# restricted: '' or 'u' for restricted / unrestricted -# `iop(2/9=2000)` makes Gaussian print the geometry in the input orientation even for molecules with more -# than 50 atoms (important so it matches the hessian, and so that Arkane can parse the geometry) -input_template = """${checkfile} -%%mem=${memory}mb -%%NProcShared=${cpus} - -#P ${job_type_1} ${restricted}${method}${slash_1}${basis}${slash_2}${auxiliary_basis} ${job_type_2} ${fine} IOp(2/9=2000) ${keywords} ${dispersion} - -${label} - +input_template = """ +memory ${memory} GB +molecule ${label} { ${charge} ${multiplicity} -${xyz}${scan}${scan_trsh}${block} - - +${geometry} +} +${global_set} +${scan} +${indent}set basis ${basis} +${indent}set reference uhf +${indent}${function}(${function_args}) +${epilogue} """ @@ -191,109 +139,98 @@ def __init__(self, tsg: Optional[int] = None, xyz: Optional[dict] = None, ): - + + self.incore_capacity = 5 self.job_adapter = 'psi4' self.execution_type = execution_type or 'incore' - self.command = 'psi4.py' + self.command = ["psi4 -i input.dat -o output.dat"] self.url = 'https://www.psicode.org/' if species is None: raise ValueError('Cannot execute Psi4 without an ARCSpecies object.') - - if any(arg is None for arg in [job_type, level]): - raise ValueError(f'All of the following arguments must be given:\n' - f'job_type, level, project, project_directory\n' - f'Got: {job_type}, {level}, {project}, {project_directory}, respectively') - - self.project = project - self.project_directory = project_directory - if self.project_directory and not os.path.isdir(self.project_directory): - os.makedirs(self.project_directory) - self.job_types = job_type if isinstance(job_type, list) else [job_type] # always a list - self.job_type = job_type if isinstance(job_type, str) else job_type[0] # always a string - self.args = args or dict() - self.bath_gas = bath_gas - self.checkfile = checkfile - self.conformer = conformer - self.constraints = constraints or list() - self.cpu_cores = cpu_cores - self.dihedral_increment = dihedral_increment - self.dihedrals = dihedrals - self.directed_scan_type = directed_scan_type - self.ess_settings = ess_settings or global_ess_settings - self.ess_trsh_methods = ess_trsh_methods or list() - self.fine = fine - self.initial_time = datetime.datetime.strptime(initial_time.split('.')[0], '%Y-%m-%d %H:%M:%S') \ - if isinstance(initial_time, str) else initial_time - self.irc_direction = irc_direction - self.job_id = job_id - self.job_memory_gb = job_memory_gb - self.job_name = job_name - self.job_num = job_num - self.job_server_name = job_server_name - self.job_status = job_status \ - or ['initializing', {'status': 'initializing', 'keywords': list(), 'error': '', 'line': ''}] - # When restarting ARC and re-setting the jobs, ``level`` is a string, convert it to a Level object instance - self.level = Level(repr=level) if not isinstance(level, Level) else level - self.max_job_time = max_job_time or default_job_settings.get('job_time_limit_hrs', 120) - self.reactions = [reactions] if reactions is not None and not isinstance(reactions, list) else reactions - self.rotor_index = rotor_index - self.server = server - self.server_nodes = server_nodes or list() - self.species = [species] if species is not None and not isinstance(species, list) else species - self.testing = testing - self.torsions = [torsions] if torsions is not None and not isinstance(torsions[0], list) else torsions - self.pivots = [[tor[1] + 1, tor[2] + 1] for tor in self.torsions] if self.torsions is not None else None - self.tsg = tsg - self.xyz = xyz or self.species[0].get_xyz() - self.times_rerun = times_rerun - - if self.job_num is None or self.job_name is None or self.job_server_name: - self._set_job_number() - - self.args = set_job_args(args=self.args, level=self.level, job_name=self.job_name) - - self.final_time = None - self.run_time = None - self.charge = self.species[0].charge - self.multiplicity = self.species[0].multiplicity - self.is_ts = self.species[0].is_ts - self.scan_res = self.args['trsh']['scan_res'] if 'scan_res' in self.args['trsh'].keys() else rotor_scan_resolution - - self.server = self.args['trsh']['server'] if 'server' in self.args['trsh'].keys() \ - else self.ess_settings[self.job_adapter][0] if isinstance(self.ess_settings[self.job_adapter], list) \ - else self.ess_settings[self.job_adapter] - self.label = self.species[0].label - if len(self.species) > 1: - self.species_label += f'_and_{len(self.species) - 1}_others' - - self.cpu_cores, self.input_file_memory, self.submit_script_memory = None, None, None - self.set_cpu_and_mem() - self.set_file_paths() - - self.workers = None - self.iterate_by = list() - self.number_of_processes = 0 - self.incore_capacity = 5 - self.determine_job_array_parameters() # Writes the local HDF5 file if needed. - - self.files_to_upload = list() - self.files_to_download = list() - self.set_files() # Set the actual files (and write them if relevant). - - if self.checkfile is None and os.path.isfile(os.path.join(self.local_path, 'check.chk')): - self.checkfile = os.path.join(self.local_path, 'check.chk') - - self.restrarted = bool(job_num) # If job_num was given, this is a restarted job, don't save as initiated jobs. - self.additional_job_info = None - - check_argument_consistency(self) + _initialize_adapter(obj=self, + is_ts=False, + project=project, + project_directory=project_directory, + job_type=job_type, + args=args, + bath_gas=bath_gas, + checkfile=checkfile, + conformer=conformer, + constraints=constraints, + cpu_cores=cpu_cores, + dihedral_increment=dihedral_increment, + dihedrals=dihedrals, + directed_scan_type=directed_scan_type, + ess_settings=ess_settings, + ess_trsh_methods=ess_trsh_methods, + fine=fine, + initial_time=initial_time, + irc_direction=irc_direction, + job_id=job_id, + job_memory_gb=job_memory_gb, + job_name=job_name, + job_num=job_num, + job_server_name=job_server_name, + job_status=job_status, + level=level, + max_job_time=max_job_time, + reactions=reactions, + rotor_index=rotor_index, + server=server, + server_nodes=server_nodes, + species=species, + testing=testing, + times_rerun=times_rerun, + torsions=torsions, + tsg=tsg, + xyz=xyz, + ) def write_input_file(self) -> None: """ Write the input file to execute the job on the server. """ - pass + scan, indent, epilogue, global_set, func = '', '', '', '', '' + geometry = xyz_to_str(self.get_geometry()) + if self.job_type in ['conformers', 'opt']: + func = 'optimize' + elif self.job_type == 'sp': + func = 'energy' + elif self.job_type == 'freq': + func = 'frequency' + elif self.job_type == 'scan': + raise NotImplementedError((f'Psi4 job type scans is not implemented')) + else: + raise NotImplementedError(f'Psi4 job type {self.job_type} is not implemented') + + dft_spherical_points = 590 if self.fine else 302 + dft_radial_points = 75 if self.fine else 99 + dft_basis_tolerance = 1.0E-12 if self.fine else 1.0E-11 + global_set = f"""set {{ +scf_type df +dft_spherical_points {dft_spherical_points} +dft_radial_points {dft_radial_points} +dft_basis_tolerance {dft_basis_tolerance} +}} +""" + + input_dict = {'memory': self.job_memory_gb, + 'label': self.species_label, + 'charge': self.species[0].charge, + 'multiplicity': self.species[0].multiplicity, + 'geometry': geometry, + 'global_set': global_set, + 'basis': self.level.basis, + 'scan': scan, + 'indent': indent, + 'function': func, + 'function_args': self.write_func_args(func), + 'epilogue': epilogue, + } + + with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: + f.write(Template(input_template).render(**input_dict)) def set_files(self) -> None: """ @@ -367,7 +304,9 @@ def execute_incore(self): raise_msg=f'Please install {self.job_adapter}, see {self.url} for more information.', ) self._log_job_execution() - execute_command(incore_commands[self.job_adapter]) + commands = [f"cd {self.local_path}" , incore_commands[self.server][self.job_adapter]] + execute_command(commands) + rename_output(self.local_path_to_output_file, "psi4") def execute_queue(self): """ @@ -375,5 +314,21 @@ def execute_queue(self): """ self.legacy_queue_execution() + def get_geometry(self): + if self.xyz is not None: + return self.xyz + elif self.species[0] is not None: + return self.species[0].get_xyz() + else: + raise ValueError("Geometry is required to preform the calculations.") + + def write_func_args(self, func) -> str: + if func in ['optimize', 'conformers', 'scan', 'E = optimize']: + func_args = f"name = '{self.level.method}', return_wfn='on', return_history='on', engine='optking', dertype='energy'" + elif func == 'energy': + func_args = f"name = '{self.level.method}', return_wfn='on'" + else: + func_args = f"name = '{self.level.method}', return_wfn='on'" + return func_args register_job_adapter('psi4', Psi4Adapter) From 0779bed43a39f84bbc2abb04f1dd761fde08ccf9 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Tue, 23 Aug 2022 18:34:09 +0300 Subject: [PATCH 04/27] Test: psi4 adapter --- arc/job/adapters/psi_4Test.py | 284 ++++++++++++++++++++++++++++++++++ 1 file changed, 284 insertions(+) create mode 100644 arc/job/adapters/psi_4Test.py diff --git a/arc/job/adapters/psi_4Test.py b/arc/job/adapters/psi_4Test.py new file mode 100644 index 0000000000..cf36a54dd7 --- /dev/null +++ b/arc/job/adapters/psi_4Test.py @@ -0,0 +1,284 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +This module contains unit tests of the arc.job.adapters.psi4 module +""" + +import math +import os +import shutil +import unittest + +from arc.common import ARC_PATH +from arc.imports import settings +from arc.job.adapters.psi_4 import Psi4Adapter +from arc.level import Level +from arc.species import ARCSpecies +from arc.species.converter import str_to_xyz + +input_filenames, output_filenames = settings['input_filenames'], settings['output_filenames'] + +class TestPSi4Adapter(unittest.TestCase): + """ + Contains unit tests for the Psi_4Adapter class. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.maxDiff = None + cls.job_1 = Psi4Adapter(execution_type='queue', + job_type='sp', + level=Level(method='scf', + basis='cc-pVDZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_Psi4Adapter'), + species=[ARCSpecies(label='h2o', xyz=["""O 0.00000 0.00000 0.11779 + H 0.00000 0.75545 -0.47116 + H 0.00000 -0.75545 -0.47116"""])], + testing=True) + cls.job_2 = Psi4Adapter(execution_type='queue', + job_type='freq', + level=Level(method='b3lyp', + basis='cc-pVDZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_Psi4Adapter'), + species=[ARCSpecies(label='CCOC', xyz=["""C 1.06326 0.04025 -0.06563 + C 2.57853 0.07698 -0.05455 + O 3.06406 -1.21182 -0.42225 + C 4.48468 -1.25313 -0.43275 + H 0.64727 1.01281 0.21185 + H 0.69073 -0.71602 0.63322 + H 0.69139 -0.23302 -1.05868 + H 2.93736 0.33544 0.94781 + H 2.93809 0.82553 -0.76916 + H 4.79790 -2.26028 -0.72049 + H 4.88165 -1.03476 0.56332 + H 4.88329 -0.54132 -1.16204"""])], + testing= True) + cls.job_3 = Psi4Adapter(execution_type='queue', + job_type='opt', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_Psi4Adapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + cls.job_5 = Psi4Adapter(execution_type='queue', + job_type='sp', + xyz = {'symbols': ('O', 'H', 'H'), 'isotopes': (16, 1, 1), + 'coords': ((0.0, 0.0, 0.11779), (0.0, 0.75545, -0.47116), + (0.0, -0.75545, -0.47116))}, + level=Level(method='scf', + basis='cc-pVDZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_Psi4Adapter'), + species=[ARCSpecies(label='h2o', smiles = "O")], + testing=True) + + def test_set_cpu_and_mem(self): + """Test assigning number of cpu's and memory""" + self.job_1.input_file_memory = None + self.job_1.submit_script_memory = None + self.job_1.server = 'server2' + self.job_1.set_cpu_and_mem() + self.assertEqual(self.job_1.cpu_cores, 8) + + def test_set_input_file_memory(self): + """Test setting the input_file_memory argument""" + expected_memory = math.ceil(14 * 1024) + self.assertEqual(self.job_1.input_file_memory, expected_memory) + self.assertEqual(self.job_2.input_file_memory, 14336) + + def test_write_input_file(self): + """Test writing psi_4 input files""" + self.job_1.write_input_file() + with open(os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), 'r') as f: + content_1 = f.read() + job_1_expected_input_file = """ +memory 14.0 GB +molecule h2o { +0 1 +O 0.00000000 0.00000000 0.11779000 +H 0.00000000 0.75545000 -0.47116000 +H 0.00000000 -0.75545000 -0.47116000 +} +set { +scf_type df +dft_spherical_points 302 +dft_radial_points 99 +dft_basis_tolerance 1e-11 +} + + +set basis cc-pvdz +set reference uhf +energy(name = 'scf', return_wfn='on') + +""" + self.assertEqual(content_1, job_1_expected_input_file) + self.job_2.write_input_file() + with open(os.path.join(self.job_2.local_path, input_filenames[self.job_2.job_adapter]), 'r') as f: + content_2 = f.read() + job_2_expected_input_file = """ +memory 14.0 GB +molecule CCOC { +0 1 +C 1.06326000 0.04025000 -0.06563000 +C 2.57853000 0.07698000 -0.05455000 +O 3.06406000 -1.21182000 -0.42225000 +C 4.48468000 -1.25313000 -0.43275000 +H 0.64727000 1.01281000 0.21185000 +H 0.69073000 -0.71602000 0.63322000 +H 0.69139000 -0.23302000 -1.05868000 +H 2.93736000 0.33544000 0.94781000 +H 2.93809000 0.82553000 -0.76916000 +H 4.79790000 -2.26028000 -0.72049000 +H 4.88165000 -1.03476000 0.56332000 +H 4.88329000 -0.54132000 -1.16204000 +} +set { +scf_type df +dft_spherical_points 302 +dft_radial_points 99 +dft_basis_tolerance 1e-11 +} + + +set basis cc-pvdz +set reference uhf +frequency(name = 'b3lyp', return_wfn='on') + +""" + self.assertEqual(content_2, job_2_expected_input_file) + self.job_3.write_input_file() + with open(os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), 'r') as f: + content_3 = f.read() + job_3_expected_input_file = """ +memory 14.0 GB +molecule spc1 { +0 3 +O 0.00000000 0.00000000 1.00000000 +} +set { +scf_type df +dft_spherical_points 302 +dft_radial_points 99 +dft_basis_tolerance 1e-11 +} + + +set basis def2-tzvp +set reference uhf +optimize(name = 'wb97x-d', return_wfn='on', return_history='on', engine='optking', dertype='energy') + +""" + self.assertEqual(content_3, job_3_expected_input_file) + + def test_set_files(self): + """Test setting files""" + job_1_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_1.local_path, 'submit.sub'), + 'remote': os.path.join(self.job_1.remote_path, 'submit.sub'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'input.dat', + 'local': os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), + 'remote': os.path.join(self.job_1.remote_path, input_filenames[self.job_1.job_adapter]), + 'source': 'path', + 'make_x': False},] + job_1_files_to_download = [{'file_name': 'output.dat', + 'local': os.path.join(self.job_1.local_path, output_filenames[self.job_1.job_adapter]), + 'remote': os.path.join(self.job_1.remote_path, output_filenames[self.job_1.job_adapter]), + 'source': 'path', + 'make_x': False}, + {'file_name': 'check.chk', + 'local': os.path.join(self.job_1.local_path, 'check.chk'), + 'remote': os.path.join(self.job_1.remote_path, 'check.chk'), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_1.files_to_upload, job_1_files_to_upload) + self.assertEqual(self.job_1.files_to_download, job_1_files_to_download) + + job_2_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_2.local_path, 'submit.sub'), + 'remote': os.path.join(self.job_2.remote_path, 'submit.sub'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'input.dat', + 'local': os.path.join(self.job_2.local_path, 'input.dat'), + 'remote': os.path.join(self.job_2.remote_path, 'input.dat'), + 'source': 'path', + 'make_x': False}] + job_2_files_to_download = [{'file_name': 'output.dat', + 'local': os.path.join(self.job_2.local_path, 'output.dat'), + 'remote': os.path.join(self.job_2.remote_path, 'output.dat'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'check.chk', + 'local': os.path.join(self.job_2.local_path, 'check.chk'), + 'remote': os.path.join(self.job_2.remote_path, 'check.chk'), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_2.files_to_upload, job_2_files_to_upload) + self.assertEqual(self.job_2.files_to_download, job_2_files_to_download) + + job_3_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_3.local_path, 'submit.sub'), + 'remote': os.path.join(self.job_3.remote_path, 'submit.sub'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'input.dat', + 'local': os.path.join(self.job_3.local_path, 'input.dat'), + 'remote': os.path.join(self.job_3.remote_path, 'input.dat'), + 'source': 'path', + 'make_x': False}] + job_3_files_to_download = [{'file_name': 'output.dat', + 'local': os.path.join(self.job_3.local_path, 'output.dat'), + 'remote': os.path.join(self.job_3.remote_path, 'output.dat'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'check.chk', + 'local': os.path.join(self.job_3.local_path, 'check.chk'), + 'remote': os.path.join(self.job_3.remote_path, 'check.chk'), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_3.files_to_upload, job_3_files_to_upload) + self.assertEqual(self.job_3.files_to_download, job_3_files_to_download) + + def test_get_geometry(self): + """Test get_geometry function""" + # xyz in self.species + xyz_1 = self.job_1.get_geometry() + self.assertAlmostEqual(xyz_1, str_to_xyz("""O 0.00000 0.00000 0.11779 + H 0.00000 0.75545 -0.47116 + H 0.00000 -0.75545 -0.47116""")) + # xyz in self.xyz + xyz_5 = self.job_5.get_geometry() + self.assertAlmostEqual(xyz_5, str_to_xyz("""O 0.00000 0.00000 0.11779 + H 0.00000 0.75545 -0.47116 + H 0.00000 -0.75545 -0.47116""")) + + def test_write_func_args(self): + """test the write_func_args function""" + func_args_1 = self.job_1.write_func_args("energy") + self.assertEqual("name = 'scf', return_wfn='on'", func_args_1) + func_args_2 = self.job_2.write_func_args("freq") + self.assertEqual("name = 'b3lyp', return_wfn='on'", func_args_2) + func_args_3 = self.job_3.write_func_args("optimize") + self.assertEqual("name = 'wb97x-d', return_wfn='on', return_history='on', engine='optking', dertype='energy'", func_args_3) + + @classmethod + def tearDownClass(cls): + """ + A function that is run ONCE after all unit tests in this class. + Delete all project directories created during these unit tests. + """ + shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', 'test_Psi4Adapter'), ignore_errors=True) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) From 33b248ae6461838c64c7042bad7c87d8284fa376 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 14:56:08 +0300 Subject: [PATCH 05/27] added psi4 to many locations Default as incore adapter. --- arc/job/adapters/__init__.py | 1 + arc/level.py | 4 ++-- arc/mainTest.py | 1 + arc/settings/settings.py | 13 ++++++++++++- arc/settings/submit.py | 4 ++++ 5 files changed, 20 insertions(+), 3 deletions(-) diff --git a/arc/job/adapters/__init__.py b/arc/job/adapters/__init__.py index 523b0868cf..4228803056 100644 --- a/arc/job/adapters/__init__.py +++ b/arc/job/adapters/__init__.py @@ -2,6 +2,7 @@ import arc.job.adapters.gaussian import arc.job.adapters.molpro import arc.job.adapters.orca +import arc.job.adapters.psi_4 import arc.job.adapters.qchem import arc.job.adapters.terachem import arc.job.adapters.ts diff --git a/arc/level.py b/arc/level.py index 2b5dc7c525..b943d6b693 100644 --- a/arc/level.py +++ b/arc/level.py @@ -523,7 +523,7 @@ def deduce_software(self, self.software = ess.lower() if self.software is None: - preferred_ess_order = ['gaussian', 'qchem', 'orca', 'molpro', 'terachem', 'cfour'] + preferred_ess_order = ['gaussian', 'qchem', 'orca', 'molpro', 'terachem', 'cfour', 'psi4'] if self.method_type in ['force_field', 'semiempirical']: preferred_ess_order = ['gaussian', 'qchem', 'orca', 'molpro', 'terachem'] @@ -532,7 +532,7 @@ def deduce_software(self, elif self.method_type in ['composite']: preferred_ess_order = ['gaussian'] elif self.method_type in ['dft']: - preferred_ess_order = ['gaussian', 'qchem', 'terachem', 'orca'] + preferred_ess_order = ['gaussian', 'qchem', 'terachem', 'orca', 'psi4'] self.determine_compatible_ess() relevant_software = get_ordered_intersection_of_two_lists(self.compatible_ess, supported_ess) diff --git a/arc/mainTest.py b/arc/mainTest.py index f11085e2d1..a240a9beb7 100644 --- a/arc/mainTest.py +++ b/arc/mainTest.py @@ -101,6 +101,7 @@ def test_as_dict(self): 'molpro': ['local', 'server2'], 'onedmin': ['server1'], 'orca': ['local'], + 'psi4': ['local'], 'qchem': ['server1'], 'terachem': ['server1'], 'xtb': ['local'], diff --git a/arc/settings/settings.py b/arc/settings/settings.py index b45332b53e..20a5abf248 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -69,10 +69,11 @@ 'terachem': 'server1', 'xtb': 'local', 'xtb_gsm': 'local', + 'psi4': 'local' } # Electronic structure software ARC may access (use lowercase): -supported_ess = ['cfour', 'gaussian', 'molpro', 'orca', 'qchem', 'terachem', 'onedmin', 'xtb'] +supported_ess = ['cfour', 'gaussian', 'molpro', 'orca', 'qchem', 'terachem', 'onedmin', 'xtb', 'psi4'] # TS methods to try when appropriate for a reaction (other than user guesses which are always allowed): ts_adapters = ['heuristics', 'AutoTST', 'GCN', 'KinBot', 'xtb_gsm'] @@ -94,14 +95,19 @@ # Avoid ascribing the same phrase to more than one software, this may cause undeterministic assignment of software # Format is levels_ess = {ess: ['phrase1', 'phrase2'], ess2: ['phrase3', 'phrase3']} levels_ess = { +<<<<<<< main 'cfour': ['casscf'], 'gaussian': ['apfd', 'b3lyp', 'm062x'], +======= + 'gaussian': ['apfd', 'b3lyp', 'm062x', 'hf'], +>>>>>>> added psi4 to many locations 'molpro': ['ccsd', 'cisd', 'vpz'], 'qchem': ['m06-2x'], 'orca': ['dlpno'], 'terachem': ['pbe'], 'xtb': ['xtb', 'gfn'], 'torchani': ['torchani'], + 'psi4': ['scf'], } check_status_command = {'OGE': 'export SGE_ROOT=/opt/sge; /opt/sge/bin/lx24-amd64/qstat -u $USER', @@ -148,6 +154,7 @@ 'qchem': 'input.in', 'terachem': 'input.in', 'xtb': 'input.sh', + 'psi4': 'input.dat', } output_filenames = {'cfour': 'output.out', @@ -160,6 +167,7 @@ 'terachem': 'output.out', 'torchani': 'output.yml', 'xtb': 'output.out', + 'psi4': 'output.dat', } default_levels_of_theory = {'conformer': 'wb97xd/def2svp', # it's recommended to choose a method with dispersion @@ -307,3 +315,6 @@ if os.path.isfile(arc_pypath): ARC_PYTHON = arc_pypath break + +# Default is "queue", "pipe" will be called whenever needed. So just list 'incore'. +default_incore_adapters = ['autotst', 'gcn', 'heuristics', 'kinbot', 'psi4'] diff --git a/arc/settings/submit.py b/arc/settings/submit.py index 5f160fbe66..ec4b203436 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -22,6 +22,10 @@ 'conda activate sella_env', 'python sella_runner.py', ], + 'local': { + 'gaussian': ['g16 < input.gjf > input.log', 'formchk check.chk check.fchk'], + 'psi4': 'psi4', + } } # Submission scripts for pipe.py stored as a dictionary with server as the key From 2fbd59c78366f7b70171cc7ce61aed01d9b8cc06 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:02:48 +0300 Subject: [PATCH 06/27] Added psi4 to parse_frequencies --- arc/parser.py | 27 +++++++++++++++++++++++++-- 1 file changed, 25 insertions(+), 2 deletions(-) diff --git a/arc/parser.py b/arc/parser.py index 3afb075136..07ea06552e 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -11,6 +11,7 @@ import qcelemental as qcel from rmgpy.exceptions import InputError as RMGInputError +from arkane.common import convert_imaginary_freq_to_negative_float from arkane.exceptions import LogError from arkane.ess import ess_factory, GaussianLog, MolproLog, OrcaLog, QChemLog, TeraChemLog @@ -27,7 +28,9 @@ def parse_frequencies(path: str, ) -> np.ndarray: """ Parse the frequencies from a freq job output file. - + This function was not a duplicate of the correspoding Arkane ones, since it behaves slightly differently. + This function returns all negative frequancies. + Args: path (str): The log file path. software (str, optional): The ESS. @@ -140,8 +143,28 @@ def parse_frequencies(path: str, freq = float(splits[-4]) if is_str_float(splits[-4]) else 0 if freq: freqs = np.append(freqs, freq) + elif software.lower() == 'psi4': + with open(path, 'r') as f: + line = f.readline() + while line != '': + if 'Harmonic Vibrational Analysis' in line: + while 'Thermochemistry Components' not in line: + if 'Freq [cm^-1]' in line: + if len(line.split()) == 5: + freqs = np.append(freqs, [float(convert_imaginary_freq_to_negative_float(d)) + for d in line.split()[-3:]]) + elif len(line.split()) == 4: + freqs = np.append(freqs, [float(convert_imaginary_freq_to_negative_float(d)) + for d in line.split()[-2:]]) + elif len(line.split()) == 3: + freqs = np.append(freqs, [float(convert_imaginary_freq_to_negative_float(d)) + for d in line.split()[-1:]]) + line = f.readline() + + break + line = f.readline() else: - raise ParserError(f'parse_frequencies() can currently only parse Gaussian, Molpro, Orca, QChem, TeraChem and xTB ' + raise ParserError(f'parse_frequencies() can currently only parse Gaussian, Molpro, Orca, QChem, TeraChem, xTB and Psi4 ' f'files, got {software}') logger.debug(f'Using parser.parse_frequencies(). Determined frequencies are: {freqs}') return freqs From accc97b5d2b3ceaf5d7b08d59fe5823669c81d2f Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 29 Aug 2022 20:33:45 +0300 Subject: [PATCH 07/27] added psi4 to parse_normal_mode_displacement --- arc/parser.py | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/arc/parser.py b/arc/parser.py index 07ea06552e..aec8c6a313 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -233,6 +233,37 @@ def parse_normal_mode_displacement(path: str, parse_normal_mode_disp = True elif parse and not line or '-------------------' in line: parse = False + elif software.lower() == 'psi4': + freqs = [] + normal_mode_disp = [] + with open(path, 'r') as f: + line = f.readline() + while line != "": + line = f.readline() + if "Harmonic Vibrational Analysis" in line: + while line != "": + line = f.readline() + if "Freq" in line: + freqs += list(map(float, line.split()[2:])) + if "----------------------------------------------------------------------------------" in line: + line = f.readline() + if line.split() != []: + block = [] + while line.split() != []: + block.append(list(map(float,line.split()[2:]))) + line = f.readline() + block = np.array(block, np.float64) + for i in range(block.shape[1]//3): + mat = list() + for j in range(3): + mat.append(block[:,i+j]) + normal_mode_disp.append(np.array(mat).T) + + if "Thermochemistry Components" in line: + break + + normal_mode_disp = np.array(normal_mode_disp) + freqs = np.array(list(map(convert_imaginary_freq_to_negative_float, freqs))) elif raise_error: raise NotImplementedError(f'parse_normal_mode_displacement() is currently not implemented for {software}.') freqs = np.array(freqs, np.float64) From 12189c2e7e8677b02772da1f75a9e83784a07589 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:03:09 +0300 Subject: [PATCH 08/27] added psi4 to identify_ess --- arc/parser.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/arc/parser.py b/arc/parser.py index aec8c6a313..48478f3598 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -412,6 +412,9 @@ def identify_ess(path: str) -> Optional[str]: if 'x T B' in line: software = 'xtb' break + elif "Psi4" in line: + software = 'psi4' + break return software From a4dda221d75836b44a0381cf1b0556a014eeab33 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:03:48 +0300 Subject: [PATCH 09/27] Test: parse_frequencies --- arc/parserTest.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/arc/parserTest.py b/arc/parserTest.py index 3c5a186fc2..03049ddd76 100644 --- a/arc/parserTest.py +++ b/arc/parserTest.py @@ -44,6 +44,7 @@ def test_parse_frequencies(self): ts_xtb_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3_xtb.out') yml_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'output.yml') vibspectrum_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'vibspectrum') + psi4_out = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'psi4_vinoxy.out') no3_freqs = parser.parse_frequencies(path=no3_path, software='QChem') c2h6_freqs = parser.parse_frequencies(path=c2h6_path, software='QChem') @@ -58,6 +59,7 @@ def test_parse_frequencies(self): ts_xtb_freqs = parser.parse_frequencies(path=ts_xtb_freqs_path) yml_freqs = parser.parse_frequencies(path=yml_freqs_path) vibspectrum_freqs = parser.parse_frequencies(path=vibspectrum_path, software='xTB') + psi4_freqs = parser.parse_frequencies(path=psi4_out) np.testing.assert_almost_equal(no3_freqs, np.array([-390.08, -389.96, 822.75, 1113.23, 1115.24, 1195.35], np.float64)) @@ -110,6 +112,9 @@ def test_parse_frequencies(self): 3230.936983192379, 3235.2332367908975, 3922.9230982968807], np.float64)) np.testing.assert_almost_equal(vibspectrum_freqs, np.array([4225.72], np.float64)) + np.testing.assert_almost_equal(psi4_freqs, np.array([443.2069, 505.8835, 756.6704, 976.2501, + 978.9482, 1159.8839, 1397.7428, 1474.551, + 1549.6391, 2954.9212, 3152.147, 3266.3025], np.float64)) def test_parse_normal_mode_displacement(self): """Test parsing frequencies and normal mode displacements""" From a7fd517d6f510a76c1d786997edf2a953ca896a9 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:04:01 +0300 Subject: [PATCH 10/27] Test parse_normal_mode_displacement --- arc/parserTest.py | 90 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 90 insertions(+) diff --git a/arc/parserTest.py b/arc/parserTest.py index 03049ddd76..b19ed0a826 100644 --- a/arc/parserTest.py +++ b/arc/parserTest.py @@ -249,6 +249,96 @@ def test_parse_normal_mode_displacement(self): [-0.16184923713199378, -0.3376354950974596, 0.787886990928027]], np.float64) np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_4_0) + path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'psi4_vinoxy.out') + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path) + expected_freqs = np.array([443.2069, 505.8835, 756.6704, 976.2501, 978.9482, 1159.8839, 1397.7428, 1474.551, 1549.6391, 2954.9212, 3152.147, 3266.3025]) + excepted_normal_modes_disp = np.array([[[ 0. , -0. , -0. ], + [ 0.02, -0.01, -0.1 ], + [-0.01, 0.01, 0.07], + [-0.14, 0.08, 0.83], + [ 0.08, -0.05, -0.49], + [ 0.02, -0.01, -0.14]], + + [[-0. , -0. , -0.14], + [-0.01, -0.1 , -0.07], + [ 0.01, 0.07, 0.2 ], + [ 0.08, 0.83, 0.29], + [-0.05, -0.49, -0.68], + [-0.01, -0.14, -0.23]], + + [[-0. , -0.14, 0.07], + [-0.1 , -0.07, -0.18], + [ 0.07, 0.2 , 0.05], + [ 0.83, 0.29, 0.4 ], + [-0.49, -0.68, 0.31], + [-0.14, -0.23, -0.11]], + + [[-0.02, 0.01, 0.1 ], + [ 0.03, -0.02, -0.2 ], + [-0.01, 0. , 0.05], + [ 0.05, -0.03, -0.28], + [ 0.02, -0.01, -0.11], + [-0.15, 0.09, 0.91]], + + [[ 0.01, 0.1 , 0.19], + [-0.02, -0.2 , -0.07], + [ 0. , 0.05, -0.09], + [-0.03, -0.28, 0.76], + [-0.01, -0.11, -0.36], + [ 0.09, 0.91, -0.29]], + + [[ 0.1 , 0.19, -0.12], + [-0.2 , -0.07, 0.02], + [ 0.05, -0.09, 0.04], + [-0.28, 0.76, 0.31], + [-0.11, -0.36, 0.13], + [ 0.91, -0.29, 0.11]], + + [[-0.03, -0.03, -0. ], + [-0.03, -0.08, 0. ], + [-0.03, 0.1 , -0.02], + [ 0.28, 0.2 , 0.03], + [ 0.24, -0.14, 0.05], + [ 0.77, -0.4 , 0.17]], + + [[-0.03, -0. , -0.14], + [-0.08, 0. , 0.07], + [ 0.1 , -0.02, 0.01], + [ 0.2 , 0.03, 0.47], + [-0.14, 0.05, 0.54], + [-0.4 , 0.17, -0.31]], + + [[-0. , -0.14, -0.01], + [ 0. , 0.07, 0.03], + [-0.02, 0.01, -0.03], + [ 0.03, 0.47, 0.45], + [ 0.05, 0.54, -0.31], + [ 0.17, -0.31, 0.2 ]], + + [[ 0. , 0. , -0. ], + [-0.04, -0.07, 0. ], + [ 0. , -0. , 0. ], + [ 0.02, -0.04, 0.01], + [-0. , -0. , -0. ], + [ 0.39, 0.92, -0.02]], + + [[ 0. , -0. , 0.06], + [-0.07, 0. , -0. ], + [-0. , 0. , -0. ], + [-0.04, 0.01, -0.44], + [-0. , -0. , -0.26], + [ 0.92, -0.02, 0.01]], + + [[-0. , 0.06, -0. ], + [ 0. , -0. , -0. ], + [ 0. , -0. , 0. ], + [ 0.01, -0.44, 0.6 ], + [-0. , -0.26, -0.59], + [-0.02, 0.01, 0.02]]]) + np.testing.assert_almost_equal(freqs, expected_freqs) + np.testing.assert_almost_equal(normal_modes_disp, excepted_normal_modes_disp) + + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'CH3C(O)O.gjf') From 75bac26432707bbf23c931b9fa985a6f1c6ba3cb Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Tue, 23 Aug 2022 18:34:26 +0300 Subject: [PATCH 11/27] moved default_incore_adapters --- arc/scheduler.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index 428ca35e4b..9d5b07d3fe 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -35,7 +35,7 @@ TrshError, ) from arc.imports import settings -from arc.job.adapters.common import all_families_ts_adapters, default_incore_adapters, ts_adapters_by_rmg_family +from arc.job.adapters.common import all_families_ts_adapters, ts_adapters_by_rmg_family from arc.job.factory import job_factory from arc.job.local import check_running_jobs_ids from arc.job.ssh import SSHClient @@ -65,8 +65,8 @@ logger = get_logger() LOWEST_MAJOR_TS_FREQ, HIGHEST_MAJOR_TS_FREQ, default_job_settings, \ - default_job_types, rotor_scan_resolution, ts_adapters, max_rotor_trsh = \ - settings['LOWEST_MAJOR_TS_FREQ'], settings['HIGHEST_MAJOR_TS_FREQ'], settings['default_job_settings'], \ + default_incore_adapters, default_job_types, rotor_scan_resolution, ts_adapters, max_rotor_trsh = \ + settings['LOWEST_MAJOR_TS_FREQ'], settings['HIGHEST_MAJOR_TS_FREQ'], settings['default_job_settings'], settings['default_incore_adapters'], \ settings['default_job_types'], settings['rotor_scan_resolution'], settings['ts_adapters'], settings['max_rotor_trsh'] ts_adapters = [ts_adapter.lower() for ts_adapter in ts_adapters] From 2bb3fd12888da08a02409586d790e8ca0a2970df Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:11:17 +0300 Subject: [PATCH 12/27] added psii4 submit script --- arc/settings/submit.py | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) diff --git a/arc/settings/submit.py b/arc/settings/submit.py index ec4b203436..cd53ba84da 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -131,6 +131,33 @@ touch final_time +""", + + 'psi4': """#!/bin/bash -l +#SBATCH -p normal +#SBATCH -J {name} +#SBATCH -N 1 +#SBATCH -n {cpus} +#SBATCH --time={t_max} +#SBATCH --mem-per-cpu={memory} +#SBATCH -o out.txt +#SBATCH -e err.txt + +echo "============================================================" +echo "Job ID : $SLURM_JOB_ID" +echo "Job Name : $SLURM_JOB_NAME" +echo "Starting on : $(date)" +echo "Running on node : $SLURMD_NODENAME" +echo "Current directory : $(pwd)" +echo "============================================================" + +touch initial_time + +conda activate psi4_env +psi4 input.dat + +touch final_time + """, 'molpro': """#!/bin/bash -l #SBATCH -p long From 0ebb3832f42df1b20c6a9427ff33731ee852ec57 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 15 Aug 2022 15:11:43 +0300 Subject: [PATCH 13/27] psi4 output file for testing. --- arc/testing/freq/psi4_vinoxy.out | 12553 +++++++++++++++++++++++++++++ 1 file changed, 12553 insertions(+) create mode 100644 arc/testing/freq/psi4_vinoxy.out diff --git a/arc/testing/freq/psi4_vinoxy.out b/arc/testing/freq/psi4_vinoxy.out new file mode 100644 index 0000000000..4ccf474d05 --- /dev/null +++ b/arc/testing/freq/psi4_vinoxy.out @@ -0,0 +1,12553 @@ + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.3.2 release + + Git: Rev {HEAD} ecbda83 + + + R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, + A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, + R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, + H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, + P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, + F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, + J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). + (doi: 10.1021/acs.jctc.7b00174) + + + Additional Contributions by + P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, + A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz + + ----------------------------------------------------------------------- + + + Psi4 started on: Sunday, 24 July 2022 02:38PM + + Process ID: 986368 + Host: meron + PSIDATADIR: /home/kfir4444/psi4conda/envs/arc_env/share/psi4 + Memory: 500.0 MiB + Threads: 1 + + ==> Input File <== + +-------------------------------------------------------------------------- + +memory 14 GB +molecule vinoxy { +0 2 +C -1.20450227 0.23525250 -0.22164710 +C 0.19120169 0.38085985 -0.00400640 +O 0.94190362 -0.57248973 0.20973038 +H -1.83514853 1.09494923 -0.40669062 +H -1.64304441 -0.75203649 -0.20182158 +H 0.59469536 1.40697048 -0.03324346 +} +set { +scf_type df +dft_spherical_points 590 +dft_radial_points 99 +dft_basis_tolerance 1e-11 +} + + +set basis def2-tzvp +set reference uhf +frequency(name = 'b3lyp', return_wfn='on') + +-------------------------------------------------------------------------- + + Memory set to 13.039 GiB by Python driver. +gradient() will perform analytic gradient computation. + +*** tstart() called on meron +*** at Sun Jul 24 14:38:23 2022 + + => Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.643044409541 -0.752036489086 -0.201821582383 1.007825032230 + H 0.594695360459 1.406970480914 -0.033243462383 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25722 B = 0.38344 C = 0.32776 [cm^-1] + Rotational constants: A = 67669.67462 B = 11495.17102 C = 9826.00896 [MHz] + Nuclear repulsion = 63.714234771379978 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254203103E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61965380064834 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03813277151309 -4.18479e-01 5.94132e-03 DIIS + @DF-UKS iter 2: -152.90802164005041 1.30111e-01 7.88031e-03 DIIS + @DF-UKS iter 3: -153.20702077787698 -2.98999e-01 2.49453e-03 DIIS + @DF-UKS iter 4: -153.23806804593244 -3.10473e-02 4.07068e-04 DIIS + @DF-UKS iter 5: -153.23906550555512 -9.97460e-04 8.85178e-05 DIIS + @DF-UKS iter 6: -153.23914198089622 -7.64753e-05 3.73302e-05 DIIS + @DF-UKS iter 7: -153.23916106312154 -1.90822e-05 2.29341e-05 DIIS + @DF-UKS iter 8: -153.23916749556750 -6.43245e-06 7.08985e-06 DIIS + @DF-UKS iter 9: -153.23916832961069 -8.34043e-07 2.03939e-06 DIIS + @DF-UKS iter 10: -153.23916845351803 -1.23907e-07 6.32642e-07 DIIS + @DF-UKS iter 11: -153.23916846217256 -8.65452e-09 1.03820e-07 DIIS + @DF-UKS iter 12: -153.23916846232831 -1.55751e-10 3.09490e-08 DIIS + @DF-UKS iter 13: -153.23916846233936 -1.10560e-11 9.54549e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769196529E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676919653E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139001 2A -10.260167 3A -10.224772 + 4A -1.055413 5A -0.772637 6A -0.591901 + 7A -0.507284 8A -0.462559 9A -0.425761 + 10A -0.423437 11A -0.279974 12A -0.279442 + + Alpha Virtual: + + 13A -0.009192 14A 0.055103 15A 0.070093 + 16A 0.105355 17A 0.124569 18A 0.169243 + 19A 0.190665 20A 0.192178 21A 0.264644 + 22A 0.285037 23A 0.300846 24A 0.360799 + 25A 0.391828 26A 0.407329 27A 0.436356 + 28A 0.466977 29A 0.475981 30A 0.493735 + 31A 0.577580 32A 0.610214 33A 0.618914 + 34A 0.657532 35A 0.733259 36A 0.843151 + 37A 0.855734 38A 0.881545 39A 0.949035 + 40A 1.047463 41A 1.087391 42A 1.117149 + 43A 1.217191 44A 1.321224 45A 1.351200 + 46A 1.430616 47A 1.466052 48A 1.497461 + 49A 1.569041 50A 1.591495 51A 1.622420 + 52A 1.708829 53A 1.758345 54A 1.775762 + 55A 1.801570 56A 1.903224 57A 1.906965 + 58A 2.047460 59A 2.142004 60A 2.187473 + 61A 2.257269 62A 2.285941 63A 2.362009 + 64A 2.450397 65A 2.466717 66A 2.517376 + 67A 2.563388 68A 2.638367 69A 2.701839 + 70A 2.733781 71A 2.756162 72A 2.768134 + 73A 2.945332 74A 2.958939 75A 2.986716 + 76A 3.040614 77A 3.049174 78A 3.094331 + 79A 3.147305 80A 3.154213 81A 3.258756 + 82A 3.267917 83A 3.317444 84A 3.399531 + 85A 3.400267 86A 3.491377 87A 3.682085 + 88A 3.774756 89A 3.903201 90A 4.060497 + 91A 4.091086 92A 4.129896 93A 4.282273 + 94A 4.489274 95A 4.561207 96A 4.674534 + 97A 5.155620 98A 5.169321 99A 5.503997 + 100A 5.616149 101A 5.999987 102A 6.240269 + 103A 6.300730 104A 6.332130 105A 6.390100 + 106A 6.748893 107A 6.914573 108A 6.997867 + 109A 22.053927 110A 22.744247 111A 43.674121 + + Beta Occupied: + + 1A -19.129530 2A -10.262352 3A -10.213695 + 4A -1.038262 5A -0.745271 6A -0.584548 + 7A -0.500755 8A -0.453898 9A -0.417225 + 10A -0.386017 11A -0.270371 + + Beta Virtual: + + 12A -0.147083 13A 0.020730 14A 0.058050 + 15A 0.073034 16A 0.106822 17A 0.125894 + 18A 0.169506 19A 0.200989 20A 0.205112 + 21A 0.281229 22A 0.293289 23A 0.302145 + 24A 0.363369 25A 0.395808 26A 0.416116 + 27A 0.441230 28A 0.471244 29A 0.496478 + 30A 0.496572 31A 0.595574 32A 0.613404 + 33A 0.623088 34A 0.676980 35A 0.741661 + 36A 0.852596 37A 0.862727 38A 0.886299 + 39A 0.956226 40A 1.063354 41A 1.089517 + 42A 1.129355 43A 1.221229 44A 1.329977 + 45A 1.372489 46A 1.454515 47A 1.473591 + 48A 1.504714 49A 1.577526 50A 1.597014 + 51A 1.635567 52A 1.713191 53A 1.770750 + 54A 1.793536 55A 1.806125 56A 1.911068 + 57A 1.917109 58A 2.052898 59A 2.151695 + 60A 2.193139 61A 2.270234 62A 2.294698 + 63A 2.367134 64A 2.469124 65A 2.472820 + 66A 2.532032 67A 2.567385 68A 2.669363 + 69A 2.708204 70A 2.749531 71A 2.772872 + 72A 2.777178 73A 2.949649 74A 2.975958 + 75A 3.017967 76A 3.045071 77A 3.062901 + 78A 3.103870 79A 3.160687 80A 3.176881 + 81A 3.274612 82A 3.296992 83A 3.320397 + 84A 3.410409 85A 3.415638 86A 3.498661 + 87A 3.692965 88A 3.785677 89A 3.907792 + 90A 4.069951 91A 4.113681 92A 4.131850 + 93A 4.291484 94A 4.496419 95A 4.572035 + 96A 4.684061 97A 5.180349 98A 5.193363 + 99A 5.519936 100A 5.631912 101A 6.022618 + 102A 6.248214 103A 6.333949 104A 6.339336 + 105A 6.422804 106A 6.776937 107A 6.918483 + 108A 7.009878 109A 22.066128 110A 22.743019 + 111A 43.683807 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916846233936 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7142347713799779 + One-Electron Energy = -333.5501402064272725 + Two-Electron Energy = 133.1920721408887971 + DFT Exchange-Correlation Energy = -16.5953351681808670 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391684623393360 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992290 + HONO-1 : 11 A 1.9923587 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076413 + LUNO+1 : 14 A 0.0007710 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9549 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6828 Z: -0.2166 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3407 Y: 1.7356 Z: -0.5505 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:38:39 2022 +Module time: + user time = 15.18 seconds = 0.25 minutes + system time = 0.29 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 15.18 seconds = 0.25 minutes + system time = 0.29 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:38:39 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.643044409541 -0.752036489086 -0.201821582383 1.007825032230 + H 0.594695360459 1.406970480914 -0.033243462383 1.007825032230 + + Nuclear repulsion = 63.714234771379978 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000481679070 -0.000831634317 -0.000000440902 + 2 0.000440425952 0.000676862569 0.000004361978 + 3 -0.000058741937 0.000030900116 -0.000010882550 + 4 -0.000005116925 -0.000019066212 0.000000884255 + 5 0.000574310678 0.001022159466 -0.000000495120 + 6 -0.000468899362 -0.000874497201 0.000006178179 + + +*** tstop() called on meron at Sun Jul 24 14:38:41 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 17.92 seconds = 0.30 minutes + system time = 0.30 seconds = 0.01 minutes + total time = 18 seconds = 0.30 minutes + + Based on options and gradient (rms=4.68E-04), recommend projecting translations and projecting rotations. +hessian() will perform frequency computation by finite difference of analytic gradients. + + ---------------------------------------------------------- + FINDIF + R. A. King and Jonathon Misiewicz + --------------------------------------------------------- + + Using finite-differences of gradients to determine vibrational frequencies and + normal modes. Resulting frequencies are only valid at stationary points. + Generating geometries for use with 3-point formula. + Displacement size will be 5.00e-03. + Number of atoms is 6. + Number of irreps is 1. + Number of SALCs is 12. + Translations projected? 1. Rotations projected? 1. + Index of SALCs per irrep: + 1 : 0 1 2 3 4 5 6 7 8 9 10 11 + Number of SALCs per irrep: + Irrep 1: 12 + Number of geometries (including reference) is 25. + Number of displacements per irrep: + Irrep 1: 24 + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 1 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.643044409541 -0.752036489086 -0.201821582383 1.007825032230 + H 0.594695360459 1.406970480914 -0.033243462383 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25722 B = 0.38344 C = 0.32776 [cm^-1] + Rotational constants: A = 67669.67462 B = 11495.17102 C = 9826.00896 [MHz] + Nuclear repulsion = 63.714234771379978 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254203103E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61965380073752 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03813277160677 -4.18479e-01 5.94132e-03 DIIS + @DF-UKS iter 2: -152.90802164017094 1.30111e-01 7.88031e-03 DIIS + @DF-UKS iter 3: -153.20702077797498 -2.98999e-01 2.49453e-03 DIIS + @DF-UKS iter 4: -153.23806804602702 -3.10473e-02 4.07068e-04 DIIS + @DF-UKS iter 5: -153.23906550564982 -9.97460e-04 8.85178e-05 DIIS + @DF-UKS iter 6: -153.23914198099115 -7.64753e-05 3.73302e-05 DIIS + @DF-UKS iter 7: -153.23916106321639 -1.90822e-05 2.29341e-05 DIIS + @DF-UKS iter 8: -153.23916749566214 -6.43245e-06 7.08985e-06 DIIS + @DF-UKS iter 9: -153.23916832970536 -8.34043e-07 2.03939e-06 DIIS + @DF-UKS iter 10: -153.23916845361290 -1.23908e-07 6.32642e-07 DIIS + @DF-UKS iter 11: -153.23916846226757 -8.65467e-09 1.03820e-07 DIIS + @DF-UKS iter 12: -153.23916846242275 -1.55183e-10 3.09490e-08 DIIS + @DF-UKS iter 13: -153.23916846243435 -1.15961e-11 9.54549e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769196529E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676919653E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139001 2A -10.260167 3A -10.224772 + 4A -1.055413 5A -0.772637 6A -0.591901 + 7A -0.507284 8A -0.462559 9A -0.425761 + 10A -0.423437 11A -0.279974 12A -0.279442 + + Alpha Virtual: + + 13A -0.009192 14A 0.055103 15A 0.070093 + 16A 0.105355 17A 0.124569 18A 0.169243 + 19A 0.190665 20A 0.192178 21A 0.264644 + 22A 0.285037 23A 0.300846 24A 0.360799 + 25A 0.391828 26A 0.407329 27A 0.436356 + 28A 0.466977 29A 0.475981 30A 0.493735 + 31A 0.577580 32A 0.610214 33A 0.618914 + 34A 0.657532 35A 0.733259 36A 0.843151 + 37A 0.855734 38A 0.881545 39A 0.949035 + 40A 1.047463 41A 1.087391 42A 1.117149 + 43A 1.217191 44A 1.321224 45A 1.351200 + 46A 1.430616 47A 1.466052 48A 1.497461 + 49A 1.569041 50A 1.591495 51A 1.622420 + 52A 1.708829 53A 1.758345 54A 1.775762 + 55A 1.801570 56A 1.903224 57A 1.906965 + 58A 2.047460 59A 2.142004 60A 2.187473 + 61A 2.257269 62A 2.285941 63A 2.362009 + 64A 2.450397 65A 2.466717 66A 2.517376 + 67A 2.563388 68A 2.638367 69A 2.701839 + 70A 2.733781 71A 2.756162 72A 2.768134 + 73A 2.945332 74A 2.958939 75A 2.986716 + 76A 3.040614 77A 3.049174 78A 3.094331 + 79A 3.147305 80A 3.154213 81A 3.258756 + 82A 3.267917 83A 3.317444 84A 3.399531 + 85A 3.400267 86A 3.491377 87A 3.682085 + 88A 3.774756 89A 3.903201 90A 4.060497 + 91A 4.091086 92A 4.129896 93A 4.282273 + 94A 4.489274 95A 4.561207 96A 4.674534 + 97A 5.155620 98A 5.169321 99A 5.503997 + 100A 5.616149 101A 5.999987 102A 6.240269 + 103A 6.300730 104A 6.332130 105A 6.390100 + 106A 6.748893 107A 6.914573 108A 6.997867 + 109A 22.053927 110A 22.744247 111A 43.674121 + + Beta Occupied: + + 1A -19.129530 2A -10.262352 3A -10.213695 + 4A -1.038262 5A -0.745271 6A -0.584548 + 7A -0.500755 8A -0.453898 9A -0.417225 + 10A -0.386017 11A -0.270371 + + Beta Virtual: + + 12A -0.147083 13A 0.020730 14A 0.058050 + 15A 0.073034 16A 0.106822 17A 0.125894 + 18A 0.169506 19A 0.200989 20A 0.205112 + 21A 0.281229 22A 0.293289 23A 0.302145 + 24A 0.363369 25A 0.395808 26A 0.416116 + 27A 0.441230 28A 0.471244 29A 0.496478 + 30A 0.496572 31A 0.595574 32A 0.613404 + 33A 0.623088 34A 0.676980 35A 0.741661 + 36A 0.852596 37A 0.862727 38A 0.886299 + 39A 0.956226 40A 1.063354 41A 1.089517 + 42A 1.129355 43A 1.221229 44A 1.329977 + 45A 1.372489 46A 1.454515 47A 1.473591 + 48A 1.504714 49A 1.577526 50A 1.597014 + 51A 1.635567 52A 1.713191 53A 1.770750 + 54A 1.793536 55A 1.806125 56A 1.911068 + 57A 1.917109 58A 2.052898 59A 2.151695 + 60A 2.193139 61A 2.270234 62A 2.294698 + 63A 2.367134 64A 2.469124 65A 2.472820 + 66A 2.532032 67A 2.567385 68A 2.669363 + 69A 2.708204 70A 2.749531 71A 2.772872 + 72A 2.777178 73A 2.949649 74A 2.975958 + 75A 3.017967 76A 3.045071 77A 3.062901 + 78A 3.103870 79A 3.160687 80A 3.176881 + 81A 3.274612 82A 3.296992 83A 3.320397 + 84A 3.410409 85A 3.415638 86A 3.498661 + 87A 3.692965 88A 3.785677 89A 3.907792 + 90A 4.069951 91A 4.113681 92A 4.131850 + 93A 4.291484 94A 4.496419 95A 4.572035 + 96A 4.684061 97A 5.180349 98A 5.193363 + 99A 5.519936 100A 5.631912 101A 6.022618 + 102A 6.248214 103A 6.333949 104A 6.339336 + 105A 6.422804 106A 6.776937 107A 6.918483 + 108A 7.009878 109A 22.066128 110A 22.743019 + 111A 43.683807 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916846243435 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7142347713799779 + One-Electron Energy = -333.5501402064778631 + Two-Electron Energy = 133.1920721408484951 + DFT Exchange-Correlation Energy = -16.5953351681850165 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391684624343782 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992290 + HONO-1 : 11 A 1.9923587 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076413 + LUNO+1 : 14 A 0.0007710 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9549 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6828 Z: -0.2166 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3407 Y: 1.7356 Z: -0.5505 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:38:57 2022 +Module time: + user time = 15.01 seconds = 0.25 minutes + system time = 0.22 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 33.26 seconds = 0.55 minutes + system time = 0.57 seconds = 0.01 minutes + total time = 34 seconds = 0.57 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:38:57 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.643044409541 -0.752036489086 -0.201821582383 1.007825032230 + H 0.594695360459 1.406970480914 -0.033243462383 1.007825032230 + + Nuclear repulsion = 63.714234771379978 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000481676862 -0.000831632938 -0.000000440640 + 2 0.000440439668 0.000676845847 0.000004365835 + 3 -0.000058762914 0.000030923556 -0.000010888271 + 4 -0.000005110670 -0.000019076101 0.000000886218 + 5 0.000574314778 0.001022172061 -0.000000495618 + 6 -0.000468904665 -0.000874508005 0.000006178317 + + +*** tstop() called on meron at Sun Jul 24 14:39:00 2022 +Module time: + user time = 2.76 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 36.02 seconds = 0.60 minutes + system time = 0.58 seconds = 0.01 minutes + total time = 37 seconds = 0.62 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 2 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.205138489029 0.235311648787 -0.221719962806 12.000000000000 + C 0.191474163371 0.380851740095 -0.003981196150 12.000000000000 + O 0.942120709960 -0.572537169308 0.209774681001 15.994914619570 + H -1.834818353098 1.095041597470 -0.406777607627 1.007825032230 + H -1.642807542607 -0.751959085079 -0.201955966064 1.007825032230 + H 0.595014017312 1.406945931652 -0.033157810015 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25680 B = 0.38322 C = 0.32759 [cm^-1] + Rotational constants: A = 67657.02146 B = 11488.60726 C = 9820.94606 [MHz] + Nuclear repulsion = 63.703730829174937 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5469813547E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61895249851858 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03827322952412 -4.19321e-01 5.94014e-03 DIIS + @DF-UKS iter 2: -152.90799088894929 1.30282e-01 7.88251e-03 DIIS + @DF-UKS iter 3: -153.20694893388890 -2.98958e-01 2.49719e-03 DIIS + @DF-UKS iter 4: -153.23807061401359 -3.11217e-02 4.05992e-04 DIIS + @DF-UKS iter 5: -153.23906391938706 -9.93305e-04 8.84117e-05 DIIS + @DF-UKS iter 6: -153.23914033382698 -7.64144e-05 3.71932e-05 DIIS + @DF-UKS iter 7: -153.23915941120651 -1.90774e-05 2.28567e-05 DIIS + @DF-UKS iter 8: -153.23916580054777 -6.38934e-06 7.11591e-06 DIIS + @DF-UKS iter 9: -153.23916663827575 -8.37728e-07 2.04221e-06 DIIS + @DF-UKS iter 10: -153.23916676278628 -1.24511e-07 6.33164e-07 DIIS + @DF-UKS iter 11: -153.23916677144527 -8.65899e-09 1.03905e-07 DIIS + @DF-UKS iter 12: -153.23916677160037 -1.55097e-10 3.09600e-08 DIIS + @DF-UKS iter 13: -153.23916677161199 -1.16245e-11 9.54508e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.766713411E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676671341E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138994 2A -10.260273 3A -10.224755 + 4A -1.055371 5A -0.772519 6A -0.591928 + 7A -0.507264 8A -0.462512 9A -0.425669 + 10A -0.423597 11A -0.279948 12A -0.279397 + + Alpha Virtual: + + 13A -0.009301 14A 0.055153 15A 0.070140 + 16A 0.105368 17A 0.124567 18A 0.169152 + 19A 0.190706 20A 0.192197 21A 0.264599 + 22A 0.284929 23A 0.300851 24A 0.360804 + 25A 0.391949 26A 0.407248 27A 0.436389 + 28A 0.466662 29A 0.476010 30A 0.493680 + 31A 0.577532 32A 0.610277 33A 0.618880 + 34A 0.657342 35A 0.733287 36A 0.843016 + 37A 0.855755 38A 0.881668 39A 0.948643 + 40A 1.047354 41A 1.087230 42A 1.116922 + 43A 1.216984 44A 1.321034 45A 1.351184 + 46A 1.430587 47A 1.465901 48A 1.497296 + 49A 1.569152 50A 1.591609 51A 1.622304 + 52A 1.708744 53A 1.758342 54A 1.775880 + 55A 1.801445 56A 1.903128 57A 1.906965 + 58A 2.047522 59A 2.142153 60A 2.187365 + 61A 2.257254 62A 2.285874 63A 2.362450 + 64A 2.450245 65A 2.467314 66A 2.517342 + 67A 2.563161 68A 2.638370 69A 2.701904 + 70A 2.733466 71A 2.756344 72A 2.768063 + 73A 2.945253 74A 2.959575 75A 2.986670 + 76A 3.040864 77A 3.049324 78A 3.093949 + 79A 3.146825 80A 3.154148 81A 3.258847 + 82A 3.267211 83A 3.317324 84A 3.399459 + 85A 3.399870 86A 3.491441 87A 3.681411 + 88A 3.774623 89A 3.902542 90A 4.059650 + 91A 4.089634 92A 4.129705 93A 4.281875 + 94A 4.489132 95A 4.561769 96A 4.673911 + 97A 5.155629 98A 5.169274 99A 5.503836 + 100A 5.615906 101A 5.999905 102A 6.240130 + 103A 6.300719 104A 6.331750 105A 6.390066 + 106A 6.748900 107A 6.914418 108A 6.997795 + 109A 22.054323 110A 22.742618 111A 43.673916 + + Beta Occupied: + + 1A -19.129544 2A -10.262457 3A -10.213670 + 4A -1.038262 5A -0.745137 6A -0.584581 + 7A -0.500728 8A -0.453871 9A -0.417383 + 10A -0.386001 11A -0.270360 + + Beta Virtual: + + 12A -0.147033 13A 0.020617 14A 0.058092 + 15A 0.073087 16A 0.106836 17A 0.125889 + 18A 0.169415 19A 0.201019 20A 0.205163 + 21A 0.281198 22A 0.293215 23A 0.302142 + 24A 0.363380 25A 0.395981 26A 0.415962 + 27A 0.441298 28A 0.470927 29A 0.496430 + 30A 0.496562 31A 0.595531 32A 0.613465 + 33A 0.623049 34A 0.676812 35A 0.741675 + 36A 0.852460 37A 0.862754 38A 0.886404 + 39A 0.955841 40A 1.063257 41A 1.089341 + 42A 1.129168 43A 1.221023 44A 1.329797 + 45A 1.372505 46A 1.454471 47A 1.473444 + 48A 1.504536 49A 1.577675 50A 1.597087 + 51A 1.635471 52A 1.713106 53A 1.770779 + 54A 1.793628 55A 1.806009 56A 1.910945 + 57A 1.917084 58A 2.052952 59A 2.151840 + 60A 2.193030 61A 2.270249 62A 2.294606 + 63A 2.367595 64A 2.469693 65A 2.472672 + 66A 2.532043 67A 2.567162 68A 2.669303 + 69A 2.708178 70A 2.749376 71A 2.772767 + 72A 2.777402 73A 2.949564 74A 2.976473 + 75A 3.017961 76A 3.045311 77A 3.063056 + 78A 3.103491 79A 3.160258 80A 3.176908 + 81A 3.274686 82A 3.296340 83A 3.320273 + 84A 3.410302 85A 3.415271 86A 3.498737 + 87A 3.692267 88A 3.785550 89A 3.907126 + 90A 4.069099 91A 4.112233 92A 4.131654 + 93A 4.291072 94A 4.496291 95A 4.572603 + 96A 4.683438 97A 5.180300 98A 5.193262 + 99A 5.519739 100A 5.631629 101A 6.022484 + 102A 6.248064 103A 6.333864 104A 6.338909 + 105A 6.422724 106A 6.776881 107A 6.918319 + 108A 7.009777 109A 22.066540 110A 22.741384 + 111A 43.683580 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916677161199 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7037308291749369 + One-Electron Energy = -333.5292412662182642 + Two-Electron Energy = 133.1815772982541546 + DFT Exchange-Correlation Energy = -16.5952336328228220 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391667716119628 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992277 + HONO-1 : 11 A 1.9923721 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076279 + LUNO+1 : 14 A 0.0007723 + LUNO+2 : 15 A 0.0001680 + LUNO+3 : 16 A 0.0001305 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6978 Y: 1.6378 Z: -0.6007 + + Electronic Dipole Moment: [e a0] + X: 1.7772 Y: -0.9547 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9207 Y: 0.6832 Z: -0.2167 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3401 Y: 1.7364 Z: -0.5507 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:39:15 2022 +Module time: + user time = 14.96 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 50.98 seconds = 0.85 minutes + system time = 0.65 seconds = 0.01 minutes + total time = 52 seconds = 0.87 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:39:15 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.205138489029 0.235311648787 -0.221719962806 12.000000000000 + C 0.191474163371 0.380851740095 -0.003981196150 12.000000000000 + O 0.942120709960 -0.572537169308 0.209774681001 15.994914619570 + H -1.834818353098 1.095041597470 -0.406777607627 1.007825032230 + H -1.642807542607 -0.751959085079 -0.201955966064 1.007825032230 + H 0.595014017312 1.406945931652 -0.033157810015 1.007825032230 + + Nuclear repulsion = 63.703730829174937 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.001470862137 -0.000829563535 -0.000142047825 + 2 0.000823563140 0.000856488181 0.000032783185 + 3 0.000085422968 -0.000109947082 0.000031241905 + 4 0.000261996570 -0.000249774537 0.000060523928 + 5 0.000752765638 0.001211725180 0.000004166010 + 6 -0.000452561878 -0.000874208354 0.000012941339 + + +*** tstop() called on meron at Sun Jul 24 14:39:18 2022 +Module time: + user time = 2.72 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 53.70 seconds = 0.89 minutes + system time = 0.66 seconds = 0.01 minutes + total time = 55 seconds = 0.92 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 3 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.203866050054 0.235193353041 -0.221574241960 12.000000000000 + C 0.190929217547 0.380867961734 -0.004031608615 12.000000000000 + O 0.941686530957 -0.572442288863 0.209686074234 15.994914619570 + H -1.835478705985 1.094856864359 -0.406603637139 1.007825032230 + H -1.643281276475 -0.752113893092 -0.201687198702 1.007825032230 + H 0.594376703606 1.406995030176 -0.033329114750 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25764 B = 0.38366 C = 0.32793 [cm^-1] + Rotational constants: A = 67682.33295 B = 11501.73857 C = 9831.07444 [MHz] + Nuclear repulsion = 63.724751147421060 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2549 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5039846562E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62035511879628 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03798949990858 -4.17634e-01 5.94252e-03 DIIS + @DF-UKS iter 2: -152.90804972392746 1.29940e-01 7.87810e-03 DIIS + @DF-UKS iter 3: -153.20709149519686 -2.99042e-01 2.49184e-03 DIIS + @DF-UKS iter 4: -153.23806371458230 -3.09722e-02 4.08154e-04 DIIS + @DF-UKS iter 5: -153.23906537671462 -1.00166e-03 8.86232e-05 DIIS + @DF-UKS iter 6: -153.23914191174831 -7.65350e-05 3.74660e-05 DIIS + @DF-UKS iter 7: -153.23916100009319 -1.90883e-05 2.30075e-05 DIIS + @DF-UKS iter 8: -153.23916747379110 -6.47370e-06 7.06440e-06 DIIS + @DF-UKS iter 9: -153.23916830412006 -8.30329e-07 2.03653e-06 DIIS + @DF-UKS iter 10: -153.23916842742219 -1.23302e-07 6.32117e-07 DIIS + @DF-UKS iter 11: -153.23916843607171 -8.64952e-09 1.03736e-07 DIIS + @DF-UKS iter 12: -153.23916843622754 -1.55836e-10 3.09396e-08 DIIS + @DF-UKS iter 13: -153.23916843623894 -1.13971e-11 9.54788e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.771663706E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.677166371E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139008 2A -10.260061 3A -10.224789 + 4A -1.055455 5A -0.772755 6A -0.591874 + 7A -0.507303 8A -0.462607 9A -0.425852 + 10A -0.423276 11A -0.279999 12A -0.279487 + + Alpha Virtual: + + 13A -0.009082 14A 0.055052 15A 0.070046 + 16A 0.105341 17A 0.124572 18A 0.169334 + 19A 0.190623 20A 0.192160 21A 0.264689 + 22A 0.285144 23A 0.300842 24A 0.360795 + 25A 0.391705 26A 0.407410 27A 0.436324 + 28A 0.467295 29A 0.475952 30A 0.493791 + 31A 0.577628 32A 0.610153 33A 0.618949 + 34A 0.657722 35A 0.733232 36A 0.843287 + 37A 0.855714 38A 0.881422 39A 0.949427 + 40A 1.047571 41A 1.087552 42A 1.117376 + 43A 1.217399 44A 1.321414 45A 1.351215 + 46A 1.430646 47A 1.466202 48A 1.497627 + 49A 1.568929 50A 1.591382 51A 1.622536 + 52A 1.708913 53A 1.758346 54A 1.775647 + 55A 1.801694 56A 1.903322 57A 1.906966 + 58A 2.047397 59A 2.141856 60A 2.187580 + 61A 2.257284 62A 2.286007 63A 2.361568 + 64A 2.450551 65A 2.466120 66A 2.517413 + 67A 2.563615 68A 2.638364 69A 2.701774 + 70A 2.734094 71A 2.755978 72A 2.768209 + 73A 2.945410 74A 2.958301 75A 2.986764 + 76A 3.040363 77A 3.049023 78A 3.094709 + 79A 3.147785 80A 3.154280 81A 3.258666 + 82A 3.268624 83A 3.317562 84A 3.399603 + 85A 3.400666 86A 3.491315 87A 3.682761 + 88A 3.774888 89A 3.903861 90A 4.061339 + 91A 4.092539 92A 4.130091 93A 4.282675 + 94A 4.489420 95A 4.560643 96A 4.675161 + 97A 5.155611 98A 5.169369 99A 5.504158 + 100A 5.616392 101A 6.000069 102A 6.240408 + 103A 6.300741 104A 6.332509 105A 6.390135 + 106A 6.748886 107A 6.914727 108A 6.997939 + 109A 22.053527 110A 22.745881 111A 43.674325 + + Beta Occupied: + + 1A -19.129515 2A -10.262247 3A -10.213720 + 4A -1.038263 5A -0.745405 6A -0.584514 + 7A -0.500782 8A -0.453925 9A -0.417066 + 10A -0.386033 11A -0.270381 + + Beta Virtual: + + 12A -0.147132 13A 0.020844 14A 0.058008 + 15A 0.072981 16A 0.106808 17A 0.125900 + 18A 0.169598 19A 0.200960 20A 0.205061 + 21A 0.281261 22A 0.293362 23A 0.302147 + 24A 0.363357 25A 0.395634 26A 0.416269 + 27A 0.441161 28A 0.471564 29A 0.496460 + 30A 0.496651 31A 0.595617 32A 0.613345 + 33A 0.623127 34A 0.677149 35A 0.741648 + 36A 0.852732 37A 0.862700 38A 0.886195 + 39A 0.956609 40A 1.063452 41A 1.089692 + 42A 1.129543 43A 1.221436 44A 1.330156 + 45A 1.372472 46A 1.454559 47A 1.473738 + 48A 1.504892 49A 1.577374 50A 1.596942 + 51A 1.635662 52A 1.713275 53A 1.770720 + 54A 1.793446 55A 1.806240 56A 1.911191 + 57A 1.917134 58A 2.052843 59A 2.151551 + 60A 2.193248 61A 2.270219 62A 2.294789 + 63A 2.366672 64A 2.468556 65A 2.472968 + 66A 2.532024 67A 2.567608 68A 2.669423 + 69A 2.708228 70A 2.749684 71A 2.772981 + 72A 2.776954 73A 2.949733 74A 2.975439 + 75A 3.017975 76A 3.044829 77A 3.062744 + 78A 3.104247 79A 3.161116 80A 3.176856 + 81A 3.274540 82A 3.297645 83A 3.320519 + 84A 3.410517 85A 3.416006 86A 3.498588 + 87A 3.693664 88A 3.785802 89A 3.908458 + 90A 4.070796 91A 4.115130 92A 4.132051 + 93A 4.291899 94A 4.496550 95A 4.571466 + 96A 4.684686 97A 5.180397 98A 5.193464 + 99A 5.520132 100A 5.632196 101A 6.022753 + 102A 6.248363 103A 6.334034 104A 6.339764 + 105A 6.422884 106A 6.776994 107A 6.918646 + 108A 7.009978 109A 22.065712 110A 22.744659 + 111A 43.684034 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916843623894 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7247511474210597 + One-Electron Energy = -333.5710597149834484 + Two-Electron Energy = 133.2025773636105157 + DFT Exchange-Correlation Energy = -16.5954372322870611 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391684362389412 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992303 + HONO-1 : 11 A 1.9923455 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076545 + LUNO+1 : 14 A 0.0007697 + LUNO+2 : 15 A 0.0001684 + LUNO+3 : 16 A 0.0001297 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6995 Y: 1.6376 Z: -0.6005 + + Electronic Dipole Moment: [e a0] + X: 1.7783 Y: -0.9551 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9212 Y: 0.6825 Z: -0.2165 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3414 Y: 1.7348 Z: -0.5503 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:39:33 2022 +Module time: + user time = 14.96 seconds = 0.25 minutes + system time = 0.05 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 68.66 seconds = 1.14 minutes + system time = 0.71 seconds = 0.01 minutes + total time = 70 seconds = 1.17 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:39:33 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.203866050054 0.235193353041 -0.221574241960 12.000000000000 + C 0.190929217547 0.380867961734 -0.004031608615 12.000000000000 + O 0.941686530957 -0.572442288863 0.209686074234 15.994914619570 + H -1.835478705985 1.094856864359 -0.406603637139 1.007825032230 + H -1.643281276475 -0.752113893092 -0.201687198702 1.007825032230 + H 0.594376703606 1.406995030176 -0.033329114750 1.007825032230 + + Nuclear repulsion = 63.724751147421060 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2549 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 0.000510594604 -0.000832781636 0.000141361113 + 2 0.000054648323 0.000496548268 -0.000024465865 + 3 -0.000203307071 0.000172097642 -0.000053100935 + 4 -0.000272067074 0.000210717467 -0.000058502843 + 5 0.000395698811 0.000832980118 -0.000005097446 + 6 -0.000485293261 -0.000874833016 -0.000000590834 + + +*** tstop() called on meron at Sun Jul 24 14:39:35 2022 +Module time: + user time = 2.72 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 71.38 seconds = 1.19 minutes + system time = 0.72 seconds = 0.01 minutes + total time = 72 seconds = 1.20 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 4 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.234791565313 -0.221628767869 12.000000000000 + C 0.191374209166 0.381142943280 -0.003990835583 12.000000000000 + O 0.941727803018 -0.572491482106 0.209698874326 15.994914619570 + H -1.834716695129 1.095993500265 -0.406630147028 1.007825032230 + H -1.643288808483 -0.751071746510 -0.201843977557 1.007825032230 + H 0.595244124673 1.407106839628 -0.033185219613 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25557 B = 0.38352 C = 0.32778 [cm^-1] + Rotational constants: A = 67620.19764 B = 11497.57753 C = 9826.72306 [MHz] + Nuclear repulsion = 63.713652170251692 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5323001193E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61948445145930 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03810998320762 -4.18626e-01 5.94188e-03 DIIS + @DF-UKS iter 2: -152.90759465346866 1.30515e-01 7.88546e-03 DIIS + @DF-UKS iter 3: -153.20696548878229 -2.99371e-01 2.49647e-03 DIIS + @DF-UKS iter 4: -153.23806365318839 -3.10982e-02 4.07082e-04 DIIS + @DF-UKS iter 5: -153.23906137886897 -9.97726e-04 8.85802e-05 DIIS + @DF-UKS iter 6: -153.23913800615935 -7.66273e-05 3.72281e-05 DIIS + @DF-UKS iter 7: -153.23915710726652 -1.91011e-05 2.28807e-05 DIIS + @DF-UKS iter 8: -153.23916350067458 -6.39341e-06 7.11539e-06 DIIS + @DF-UKS iter 9: -153.23916433695061 -8.36276e-07 2.04027e-06 DIIS + @DF-UKS iter 10: -153.23916446107916 -1.24129e-07 6.32920e-07 DIIS + @DF-UKS iter 11: -153.23916446974144 -8.66228e-09 1.03894e-07 DIIS + @DF-UKS iter 12: -153.23916446989685 -1.55410e-10 3.09668e-08 DIIS + @DF-UKS iter 13: -153.23916446990805 -1.11982e-11 9.54963e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.768981898E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676898190E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138965 2A -10.260188 3A -10.224748 + 4A -1.055400 5A -0.772553 6A -0.591969 + 7A -0.507102 8A -0.462683 9A -0.425734 + 10A -0.423474 11A -0.279954 12A -0.279395 + + Alpha Virtual: + + 13A -0.009238 14A 0.055032 15A 0.070156 + 16A 0.105434 17A 0.124579 18A 0.169169 + 19A 0.190682 20A 0.192212 21A 0.264630 + 22A 0.284818 23A 0.300938 24A 0.360935 + 25A 0.391827 26A 0.407349 27A 0.436456 + 28A 0.466780 29A 0.475974 30A 0.493818 + 31A 0.577650 32A 0.610242 33A 0.618874 + 34A 0.657392 35A 0.733085 36A 0.843208 + 37A 0.855851 38A 0.881555 39A 0.949013 + 40A 1.047368 41A 1.087333 42A 1.117059 + 43A 1.217081 44A 1.321146 45A 1.351188 + 46A 1.430707 47A 1.465917 48A 1.497491 + 49A 1.568769 50A 1.591575 51A 1.621996 + 52A 1.709052 53A 1.758903 54A 1.775627 + 55A 1.801442 56A 1.903369 57A 1.906963 + 58A 2.047329 59A 2.141912 60A 2.187500 + 61A 2.257316 62A 2.285743 63A 2.361906 + 64A 2.450325 65A 2.466785 66A 2.517727 + 67A 2.563764 68A 2.638325 69A 2.701538 + 70A 2.733553 71A 2.756280 72A 2.768372 + 73A 2.945349 74A 2.958998 75A 2.986612 + 76A 3.040429 77A 3.049195 78A 3.094275 + 79A 3.147166 80A 3.154773 81A 3.258543 + 82A 3.267782 83A 3.317387 84A 3.399847 + 85A 3.400022 86A 3.491104 87A 3.681863 + 88A 3.774961 89A 3.902989 90A 4.060065 + 91A 4.090759 92A 4.130066 93A 4.282396 + 94A 4.488829 95A 4.561433 96A 4.674481 + 97A 5.155638 98A 5.169373 99A 5.503856 + 100A 5.616150 101A 5.999872 102A 6.240176 + 103A 6.300747 104A 6.331944 105A 6.389955 + 106A 6.748902 107A 6.914626 108A 6.997836 + 109A 22.053975 110A 22.743637 111A 43.673923 + + Beta Occupied: + + 1A -19.129498 2A -10.262373 3A -10.213669 + 4A -1.038258 5A -0.745180 6A -0.584626 + 7A -0.500564 8A -0.454042 9A -0.417249 + 10A -0.386008 11A -0.270352 + + Beta Virtual: + + 12A -0.147030 13A 0.020677 14A 0.057972 + 15A 0.073107 16A 0.106899 17A 0.125907 + 18A 0.169433 19A 0.201009 20A 0.205122 + 21A 0.281228 22A 0.293072 23A 0.302243 + 24A 0.363508 25A 0.395830 26A 0.416105 + 27A 0.441351 28A 0.471045 29A 0.496465 + 30A 0.496651 31A 0.595649 32A 0.613421 + 33A 0.623055 34A 0.676840 35A 0.741493 + 36A 0.852645 37A 0.862856 38A 0.886307 + 39A 0.956183 40A 1.063263 41A 1.089457 + 42A 1.129273 43A 1.221122 44A 1.329900 + 45A 1.372482 46A 1.454618 47A 1.473459 + 48A 1.504735 49A 1.577264 50A 1.597095 + 51A 1.635110 52A 1.713394 53A 1.771362 + 54A 1.793382 55A 1.805988 56A 1.911225 + 57A 1.917099 58A 2.052764 59A 2.151596 + 60A 2.193167 61A 2.270305 62A 2.294497 + 63A 2.367017 64A 2.469176 65A 2.472750 + 66A 2.532384 67A 2.567827 68A 2.669301 + 69A 2.707791 70A 2.749440 71A 2.773035 + 72A 2.777303 73A 2.949675 74A 2.976091 + 75A 3.017788 76A 3.044855 77A 3.062852 + 78A 3.103806 79A 3.160634 80A 3.177549 + 81A 3.274347 82A 3.296895 83A 3.320356 + 84A 3.410772 85A 3.415338 86A 3.498327 + 87A 3.692740 88A 3.785902 89A 3.907565 + 90A 4.069514 91A 4.113353 92A 4.132009 + 93A 4.291620 94A 4.495975 95A 4.572264 + 96A 4.684008 97A 5.180356 98A 5.193405 + 99A 5.519788 100A 5.631904 101A 6.022493 + 102A 6.248117 103A 6.333951 104A 6.339119 + 105A 6.422675 106A 6.776934 107A 6.918534 + 108A 7.009842 109A 22.066179 110A 22.742408 + 111A 43.683605 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916446990805 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7136521702516916 + One-Electron Energy = -333.5492519710181796 + Two-Electron Energy = 133.1917699444603329 + DFT Exchange-Correlation Energy = -16.5953346136018922 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391644699080473 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992286 + HONO-1 : 11 A 1.9923602 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076398 + LUNO+1 : 14 A 0.0007714 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001302 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6980 Y: 1.6397 Z: -0.6005 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9568 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9203 Y: 0.6829 Z: -0.2164 Total: 1.1662 + + Dipole Moment: [D] + X: -2.3392 Y: 1.7357 Z: -0.5501 Total: 2.9643 + + +*** tstop() called on meron at Sun Jul 24 14:39:50 2022 +Module time: + user time = 15.01 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 86.39 seconds = 1.44 minutes + system time = 0.79 seconds = 0.01 minutes + total time = 87 seconds = 1.45 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:39:50 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.234791565313 -0.221628767869 12.000000000000 + C 0.191374209166 0.381142943280 -0.003990835583 12.000000000000 + O 0.941727803018 -0.572491482106 0.209698874326 15.994914619570 + H -1.834716695129 1.095993500265 -0.406630147028 1.007825032230 + H -1.643288808483 -0.751071746510 -0.201843977557 1.007825032230 + H 0.595244124673 1.407106839628 -0.033185219613 1.007825032230 + + Nuclear repulsion = 63.713652170251692 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000609771311 -0.002407352470 0.000111244333 + 2 0.000585062527 0.000991545708 0.000010731197 + 3 -0.000155763861 -0.000010554555 -0.000026361895 + 4 -0.000276066782 0.000530989273 -0.000091376358 + 5 0.000851036637 0.001770567349 -0.000020151702 + 6 -0.000394134017 -0.000870480680 0.000015532985 + + +*** tstop() called on meron at Sun Jul 24 14:39:53 2022 +Module time: + user time = 2.71 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 89.10 seconds = 1.48 minutes + system time = 0.80 seconds = 0.01 minutes + total time = 90 seconds = 1.50 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 5 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235713436515 -0.221665436896 12.000000000000 + C 0.191029171751 0.380576758549 -0.004021969183 12.000000000000 + O 0.942079437900 -0.572487976065 0.209761880908 15.994914619570 + H -1.835580363954 1.093904961563 -0.406751097737 1.007825032230 + H -1.642800010599 -0.753001231661 -0.201799187209 1.007825032230 + H 0.594146596245 1.406834122201 -0.033301705153 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25887 B = 0.38336 C = 0.32774 [cm^-1] + Rotational constants: A = 67719.12960 B = 11492.76457 C = 9825.29230 [MHz] + Nuclear repulsion = 63.714817034150812 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2550 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5185468481E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61982003030764 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03815075810351 -4.18331e-01 5.94077e-03 DIIS + @DF-UKS iter 2: -152.90844259632263 1.29708e-01 7.87516e-03 DIIS + @DF-UKS iter 3: -153.20707247121905 -2.98630e-01 2.49259e-03 DIIS + @DF-UKS iter 4: -153.23806861083233 -3.09961e-02 4.07062e-04 DIIS + @DF-UKS iter 5: -153.23906584062956 -9.97230e-04 8.84551e-05 DIIS + @DF-UKS iter 6: -153.23914216413712 -7.63235e-05 3.74313e-05 DIIS + @DF-UKS iter 7: -153.23916122917021 -1.90650e-05 2.29835e-05 DIIS + @DF-UKS iter 8: -153.23916769878196 -6.46961e-06 7.06504e-06 DIIS + @DF-UKS iter 9: -153.23916853058634 -8.31804e-07 2.03850e-06 DIIS + @DF-UKS iter 10: -153.23916865427404 -1.23688e-07 6.32375e-07 DIIS + @DF-UKS iter 11: -153.23916866292058 -8.64654e-09 1.03749e-07 DIIS + @DF-UKS iter 12: -153.23916866307613 -1.55552e-10 3.09335e-08 DIIS + @DF-UKS iter 13: -153.23916866308753 -1.13971e-11 9.54287e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769415621E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676941562E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139037 2A -10.260147 3A -10.224797 + 4A -1.055426 5A -0.772721 6A -0.591835 + 7A -0.507466 8A -0.462438 9A -0.425788 + 10A -0.423397 11A -0.279993 12A -0.279489 + + Alpha Virtual: + + 13A -0.009145 14A 0.055173 15A 0.070030 + 16A 0.105275 17A 0.124560 18A 0.169317 + 19A 0.190648 20A 0.192144 21A 0.264657 + 22A 0.285255 23A 0.300755 24A 0.360663 + 25A 0.391827 26A 0.407306 27A 0.436258 + 28A 0.467176 29A 0.475988 30A 0.493652 + 31A 0.577510 32A 0.610187 33A 0.618956 + 34A 0.657672 35A 0.733434 36A 0.843095 + 37A 0.855617 38A 0.881535 39A 0.949058 + 40A 1.047557 41A 1.087449 42A 1.117238 + 43A 1.217303 44A 1.321302 45A 1.351211 + 46A 1.430525 47A 1.466188 48A 1.497429 + 49A 1.569315 50A 1.591413 51A 1.622843 + 52A 1.708607 53A 1.757779 54A 1.775906 + 55A 1.801697 56A 1.903082 57A 1.906968 + 58A 2.047591 59A 2.142097 60A 2.187445 + 61A 2.257221 62A 2.286141 63A 2.362107 + 64A 2.450470 65A 2.466623 66A 2.517033 + 67A 2.563026 68A 2.638409 69A 2.702140 + 70A 2.734013 71A 2.756042 72A 2.767907 + 73A 2.945314 74A 2.958861 75A 2.986831 + 76A 3.040792 77A 3.049153 78A 3.094387 + 79A 3.147449 80A 3.153656 81A 3.258966 + 82A 3.268054 83A 3.317498 84A 3.399204 + 85A 3.400517 86A 3.491657 87A 3.682312 + 88A 3.774548 89A 3.903407 90A 4.060936 + 91A 4.091412 92A 4.129724 93A 4.282148 + 94A 4.489727 95A 4.560982 96A 4.674599 + 97A 5.155602 98A 5.169269 99A 5.504137 + 100A 5.616147 101A 6.000101 102A 6.240362 + 103A 6.300713 104A 6.332315 105A 6.390245 + 106A 6.748884 107A 6.914518 108A 6.997897 + 109A 22.053882 110A 22.744854 111A 43.674317 + + Beta Occupied: + + 1A -19.129562 2A -10.262332 3A -10.213722 + 4A -1.038266 5A -0.745362 6A -0.584471 + 7A -0.500945 8A -0.453757 9A -0.417198 + 10A -0.386025 11A -0.270389 + + Beta Virtual: + + 12A -0.147136 13A 0.020783 14A 0.058128 + 15A 0.072960 16A 0.106745 17A 0.125882 + 18A 0.169580 19A 0.200969 20A 0.205103 + 21A 0.281231 22A 0.293504 23A 0.302046 + 24A 0.363229 25A 0.395784 26A 0.416126 + 27A 0.441108 28A 0.471444 29A 0.496449 + 30A 0.496537 31A 0.595498 32A 0.613387 + 33A 0.623122 34A 0.677120 35A 0.741830 + 36A 0.852547 37A 0.862598 38A 0.886292 + 39A 0.956268 40A 1.063446 41A 1.089576 + 42A 1.129436 43A 1.221337 44A 1.330053 + 45A 1.372496 46A 1.454412 47A 1.473724 + 48A 1.504690 49A 1.577789 50A 1.596931 + 51A 1.636022 52A 1.712988 53A 1.770136 + 54A 1.793693 55A 1.806261 56A 1.910912 + 57A 1.917119 58A 2.053031 59A 2.151795 + 60A 2.193110 61A 2.270163 62A 2.294900 + 63A 2.367244 64A 2.469051 65A 2.472890 + 66A 2.531684 67A 2.566959 68A 2.669424 + 69A 2.708619 70A 2.749615 71A 2.772728 + 72A 2.777052 73A 2.949623 74A 2.975815 + 75A 3.018148 76A 3.045280 77A 3.062951 + 78A 3.103933 79A 3.160746 80A 3.176214 + 81A 3.274874 82A 3.297090 83A 3.320436 + 84A 3.410039 85A 3.415939 86A 3.499002 + 87A 3.693194 88A 3.785449 89A 3.908014 + 90A 4.070393 91A 4.114009 92A 4.131689 + 93A 4.291345 94A 4.496870 95A 4.571807 + 96A 4.684125 97A 5.180341 98A 5.193321 + 99A 5.520083 100A 5.631920 101A 6.022744 + 102A 6.248310 103A 6.333947 104A 6.339553 + 105A 6.422932 106A 6.776940 107A 6.918430 + 108A 7.009913 109A 22.066079 110A 22.743627 + 111A 43.684007 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916866308753 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7148170341508120 + One-Electron Energy = -333.5510160088444991 + Two-Electron Energy = 133.1923661011095419 + DFT Exchange-Correlation Energy = -16.5953357895034195 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391686630875540 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992294 + HONO-1 : 11 A 1.9923573 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076427 + LUNO+1 : 14 A 0.0007706 + LUNO+2 : 15 A 0.0001683 + LUNO+3 : 16 A 0.0001300 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6994 Y: 1.6357 Z: -0.6007 + + Electronic Dipole Moment: [e a0] + X: 1.7778 Y: -0.9529 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9215 Y: 0.6828 Z: -0.2167 Total: 1.1672 + + Dipole Moment: [D] + X: -2.3423 Y: 1.7355 Z: -0.5509 Total: 2.9668 + + +*** tstop() called on meron at Sun Jul 24 14:40:08 2022 +Module time: + user time = 15.00 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 104.10 seconds = 1.73 minutes + system time = 0.87 seconds = 0.01 minutes + total time = 105 seconds = 1.75 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:40:08 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235713436515 -0.221665436896 12.000000000000 + C 0.191029171751 0.380576758549 -0.004021969183 12.000000000000 + O 0.942079437900 -0.572487976065 0.209761880908 15.994914619570 + H -1.835580363954 1.093904961563 -0.406751097737 1.007825032230 + H -1.642800010599 -0.753001231661 -0.201799187209 1.007825032230 + H 0.594146596245 1.406834122201 -0.033301705153 1.007825032230 + + Nuclear repulsion = 63.714817034150812 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2550 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000359298610 0.000740739262 -0.000112682460 + 2 0.000295850279 0.000362346239 -0.000002010577 + 3 0.000038224299 0.000072302598 0.000004587057 + 4 0.000268426224 -0.000570657209 0.000093834776 + 5 0.000300798590 0.000278555013 0.000019047196 + 6 -0.000543765150 -0.000878552303 -0.000003182864 + + +*** tstop() called on meron at Sun Jul 24 14:40:11 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 106.85 seconds = 1.78 minutes + system time = 0.88 seconds = 0.01 minutes + total time = 108 seconds = 1.80 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 6 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.222033828524 12.000000000000 + C 0.191183386858 0.380860117460 -0.003799353365 12.000000000000 + O 0.941942704277 -0.572497903188 0.209698217763 15.994914619570 + H -1.835362612792 1.095014981609 -0.405382264572 1.007825032230 + H -1.643279088003 -0.751936097717 -0.200181611490 1.007825032230 + H 0.594741771462 1.406930894077 -0.033542006134 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25728 B = 0.38341 C = 0.32774 [cm^-1] + Rotational constants: A = 67671.54388 B = 11494.36753 C = 9825.46390 [MHz] + Nuclear repulsion = 63.713224536180974 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2553 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5271024251E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61959499906914 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03814769999184 -4.18553e-01 5.94117e-03 DIIS + @DF-UKS iter 2: -152.90804451042447 1.30103e-01 7.88020e-03 DIIS + @DF-UKS iter 3: -153.20701674664707 -2.98972e-01 2.49467e-03 DIIS + @DF-UKS iter 4: -153.23806820637012 -3.10515e-02 4.06962e-04 DIIS + @DF-UKS iter 5: -153.23906524435787 -9.97038e-04 8.85037e-05 DIIS + @DF-UKS iter 6: -153.23914170456484 -7.64602e-05 3.73233e-05 DIIS + @DF-UKS iter 7: -153.23916078522356 -1.90807e-05 2.29300e-05 DIIS + @DF-UKS iter 8: -153.23916721595936 -6.43074e-06 7.09085e-06 DIIS + @DF-UKS iter 9: -153.23916805024155 -8.34282e-07 2.03965e-06 DIIS + @DF-UKS iter 10: -153.23916817420104 -1.23959e-07 6.32714e-07 DIIS + @DF-UKS iter 11: -153.23916818285713 -8.65609e-09 1.03893e-07 DIIS + @DF-UKS iter 12: -153.23916818301319 -1.56064e-10 3.10514e-08 DIIS + @DF-UKS iter 13: -153.23916818302425 -1.10560e-11 9.65798e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.768971603E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676897160E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139003 2A -10.260176 3A -10.224772 + 4A -1.055410 5A -0.772631 6A -0.591900 + 7A -0.507293 8A -0.462547 9A -0.425753 + 10A -0.423450 11A -0.279973 12A -0.279440 + + Alpha Virtual: + + 13A -0.009200 14A 0.055112 15A 0.070094 + 16A 0.105351 17A 0.124569 18A 0.169238 + 19A 0.190668 20A 0.192179 21A 0.264640 + 22A 0.285040 23A 0.300841 24A 0.360788 + 25A 0.391839 26A 0.407319 27A 0.436353 + 28A 0.466948 29A 0.475975 30A 0.493739 + 31A 0.577558 32A 0.610233 33A 0.618914 + 34A 0.657524 35A 0.733273 36A 0.843130 + 37A 0.855732 38A 0.881557 39A 0.949000 + 40A 1.047458 41A 1.087379 42A 1.117131 + 43A 1.217177 44A 1.321209 45A 1.351199 + 46A 1.430607 47A 1.466046 48A 1.497442 + 49A 1.569066 50A 1.591497 51A 1.622439 + 52A 1.708805 53A 1.758306 54A 1.775783 + 55A 1.801567 56A 1.903200 57A 1.906976 + 58A 2.047471 59A 2.142019 60A 2.187461 + 61A 2.257267 62A 2.285945 63A 2.362060 + 64A 2.450387 65A 2.466769 66A 2.517347 + 67A 2.563340 68A 2.638370 69A 2.701857 + 70A 2.733764 71A 2.756162 72A 2.768121 + 73A 2.945310 74A 2.959006 75A 2.986721 + 76A 3.040636 77A 3.049198 78A 3.094294 + 79A 3.147249 80A 3.154188 81A 3.258769 + 82A 3.267869 83A 3.317435 84A 3.399405 + 85A 3.400345 86A 3.491402 87A 3.682036 + 88A 3.774730 89A 3.903149 90A 4.060441 + 91A 4.090964 92A 4.129865 93A 4.282225 + 94A 4.489284 95A 4.561248 96A 4.674468 + 97A 5.155620 98A 5.169313 99A 5.503990 + 100A 5.616124 101A 5.999987 102A 6.240260 + 103A 6.300728 104A 6.332103 105A 6.390105 + 106A 6.748894 107A 6.914553 108A 6.997861 + 109A 22.053959 110A 22.744123 111A 43.674109 + + Beta Occupied: + + 1A -19.129533 2A -10.262361 3A -10.213695 + 4A -1.038263 5A -0.745263 6A -0.584546 + 7A -0.500764 8A -0.453886 9A -0.417239 + 10A -0.386016 11A -0.270371 + + Beta Virtual: + + 12A -0.147081 13A 0.020722 14A 0.058059 + 15A 0.073034 16A 0.106819 17A 0.125893 + 18A 0.169502 19A 0.200991 20A 0.205117 + 21A 0.281226 22A 0.293295 23A 0.302138 + 24A 0.363358 25A 0.395822 26A 0.416102 + 27A 0.441228 28A 0.471221 29A 0.495928 + 30A 0.497111 31A 0.595541 32A 0.613433 + 33A 0.623089 34A 0.676975 35A 0.741674 + 36A 0.852573 37A 0.862726 38A 0.886310 + 39A 0.956193 40A 1.063351 41A 1.089504 + 42A 1.129341 43A 1.221215 44A 1.329964 + 45A 1.372491 46A 1.454504 47A 1.473586 + 48A 1.504694 49A 1.577554 50A 1.597011 + 51A 1.635590 52A 1.713168 53A 1.770711 + 54A 1.793555 55A 1.806124 56A 1.911043 + 57A 1.917113 58A 2.052909 59A 2.151710 + 60A 2.193127 61A 2.270234 62A 2.294699 + 63A 2.367187 64A 2.469174 65A 2.472811 + 66A 2.532007 67A 2.567334 68A 2.669360 + 69A 2.708222 70A 2.749519 71A 2.772795 + 72A 2.777248 73A 2.949631 74A 2.976004 + 75A 3.017980 76A 3.045098 77A 3.062926 + 78A 3.103835 79A 3.160636 80A 3.176848 + 81A 3.274637 82A 3.296937 83A 3.320387 + 84A 3.410355 85A 3.415643 86A 3.498692 + 87A 3.692913 88A 3.785650 89A 3.907740 + 90A 4.069895 91A 4.113560 92A 4.131820 + 93A 4.291433 94A 4.496430 95A 4.572077 + 96A 4.683995 97A 5.180343 98A 5.193350 + 99A 5.519926 100A 5.631884 101A 6.022614 + 102A 6.248204 103A 6.333940 104A 6.339307 + 105A 6.422803 106A 6.776932 107A 6.918462 + 108A 7.009870 109A 22.066161 110A 22.742895 + 111A 43.683793 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916818302425 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7132245361809737 + One-Electron Energy = -333.5481125725914353 + Two-Electron Energy = 133.1910440188781592 + DFT Exchange-Correlation Energy = -16.5953241654919559 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391681830242476 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992289 + HONO-1 : 11 A 1.9923599 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076401 + LUNO+1 : 14 A 0.0007711 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6990 Y: 1.6378 Z: -0.5981 + + Electronic Dipole Moment: [e a0] + X: 1.7780 Y: -0.9549 Z: 0.3824 + + Dipole Moment: [e a0] + X: -0.9211 Y: 0.6829 Z: -0.2157 Total: 1.1668 + + Dipole Moment: [D] + X: -2.3411 Y: 1.7359 Z: -0.5483 Total: 2.9656 + + +*** tstop() called on meron at Sun Jul 24 14:40:26 2022 +Module time: + user time = 14.99 seconds = 0.25 minutes + system time = 0.04 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 121.84 seconds = 2.03 minutes + system time = 0.92 seconds = 0.02 minutes + total time = 123 seconds = 2.05 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:40:26 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.222033828524 12.000000000000 + C 0.191183386858 0.380860117460 -0.003799353365 12.000000000000 + O 0.941942704277 -0.572497903188 0.209698217763 15.994914619570 + H -1.835362612792 1.095014981609 -0.405382264572 1.007825032230 + H -1.643279088003 -0.751936097717 -0.200181611490 1.007825032230 + H 0.594741771462 1.406930894077 -0.033542006134 1.007825032230 + + Nuclear repulsion = 63.713224536180974 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2553 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000532798797 -0.000750849953 -0.000245937375 + 2 0.000438700033 0.000691358788 0.000187619118 + 3 -0.000029954040 0.000014880798 -0.000055676312 + 4 0.000027878275 -0.000070834451 0.000075072341 + 5 0.000561860923 0.000998671013 0.000072850011 + 6 -0.000465391978 -0.000878499964 -0.000034303715 + + +*** tstop() called on meron at Sun Jul 24 14:40:29 2022 +Module time: + user time = 2.73 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 124.57 seconds = 2.08 minutes + system time = 0.93 seconds = 0.02 minutes + total time = 126 seconds = 2.10 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 7 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221260376242 12.000000000000 + C 0.191219994060 0.380859584369 -0.004213451401 12.000000000000 + O 0.941864536641 -0.572481554983 0.209762537472 15.994914619570 + H -1.834934446290 1.094883480219 -0.407998980194 1.007825032230 + H -1.642809731080 -0.752136880454 -0.203461553276 1.007825032230 + H 0.594648949455 1.407010067752 -0.032944918632 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25715 B = 0.38346 C = 0.32778 [cm^-1] + Rotational constants: A = 67667.68019 B = 11495.97096 C = 9826.55405 [MHz] + Nuclear repulsion = 63.715221268511641 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2551 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5237493096E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61971166084447 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03811711064236 -4.18405e-01 5.94147e-03 DIIS + @DF-UKS iter 2: -152.90799580962823 1.30121e-01 7.88043e-03 DIIS + @DF-UKS iter 3: -153.20702391370688 -2.99028e-01 2.49440e-03 DIIS + @DF-UKS iter 4: -153.23806719975437 -3.10433e-02 4.07176e-04 DIIS + @DF-UKS iter 5: -153.23906509316134 -9.97893e-04 8.85325e-05 DIIS + @DF-UKS iter 6: -153.23914158477479 -7.64916e-05 3.73371e-05 DIIS + @DF-UKS iter 7: -153.23916066883376 -1.90841e-05 2.29382e-05 DIIS + @DF-UKS iter 8: -153.23916710298397 -6.43415e-06 7.08901e-06 DIIS + @DF-UKS iter 9: -153.23916793682457 -8.33841e-07 2.03920e-06 DIIS + @DF-UKS iter 10: -153.23916806069303 -1.23868e-07 6.32645e-07 DIIS + @DF-UKS iter 11: -153.23916806934841 -8.65538e-09 1.03883e-07 DIIS + @DF-UKS iter 12: -153.23916806950498 -1.56575e-10 3.10474e-08 DIIS + @DF-UKS iter 13: -153.23916806951638 -1.13971e-11 9.65328e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769431572E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676943157E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138999 2A -10.260158 3A -10.224773 + 4A -1.055416 5A -0.772643 6A -0.591903 + 7A -0.507274 8A -0.462572 9A -0.425768 + 10A -0.423423 11A -0.279976 12A -0.279443 + + Alpha Virtual: + + 13A -0.009184 14A 0.055093 15A 0.070092 + 16A 0.105358 17A 0.124570 18A 0.169247 + 19A 0.190662 20A 0.192179 21A 0.264647 + 22A 0.285033 23A 0.300852 24A 0.360805 + 25A 0.391815 26A 0.407338 27A 0.436359 + 28A 0.466985 29A 0.475968 30A 0.493762 + 31A 0.577576 32A 0.610225 33A 0.618916 + 34A 0.657544 35A 0.733246 36A 0.843164 + 37A 0.855742 38A 0.881534 39A 0.949075 + 40A 1.047467 41A 1.087404 42A 1.117164 + 43A 1.217204 44A 1.321237 45A 1.351201 + 46A 1.430625 47A 1.466059 48A 1.497478 + 49A 1.569009 50A 1.591484 51A 1.622408 + 52A 1.708850 53A 1.758379 54A 1.775742 + 55A 1.801575 56A 1.903236 57A 1.906977 + 58A 2.047442 59A 2.141978 60A 2.187485 + 61A 2.257277 62A 2.285933 63A 2.361960 + 64A 2.450408 65A 2.466662 66A 2.517399 + 67A 2.563433 68A 2.638364 69A 2.701806 + 70A 2.733797 71A 2.756141 72A 2.768166 + 73A 2.945327 74A 2.958890 75A 2.986716 + 76A 3.040563 77A 3.049171 78A 3.094362 + 79A 3.147325 80A 3.154273 81A 3.258723 + 82A 3.267991 83A 3.317451 84A 3.399473 + 85A 3.400379 86A 3.491354 87A 3.682139 + 88A 3.774782 89A 3.903252 90A 4.060552 + 91A 4.091209 92A 4.129926 93A 4.282319 + 94A 4.489255 95A 4.561166 96A 4.674584 + 97A 5.155621 98A 5.169329 99A 5.504004 + 100A 5.616172 101A 5.999988 102A 6.240276 + 103A 6.300732 104A 6.332154 105A 6.390093 + 106A 6.748893 107A 6.914590 108A 6.997871 + 109A 22.053886 110A 22.744366 111A 43.674124 + + Beta Occupied: + + 1A -19.129526 2A -10.262343 3A -10.213696 + 4A -1.038262 5A -0.745278 6A -0.584549 + 7A -0.500745 8A -0.453910 9A -0.417211 + 10A -0.386018 11A -0.270371 + + Beta Virtual: + + 12A -0.147084 13A 0.020738 14A 0.058041 + 15A 0.073033 16A 0.106826 17A 0.125896 + 18A 0.169511 19A 0.200988 20A 0.205108 + 21A 0.281232 22A 0.293282 23A 0.302151 + 24A 0.363374 25A 0.395791 26A 0.416131 + 27A 0.441230 28A 0.471258 29A 0.495926 + 30A 0.497133 31A 0.595559 32A 0.613424 + 33A 0.623092 34A 0.676990 35A 0.741650 + 36A 0.852607 37A 0.862737 38A 0.886290 + 39A 0.956263 40A 1.063358 41A 1.089531 + 42A 1.129368 43A 1.221242 44A 1.329989 + 45A 1.372487 46A 1.454526 47A 1.473598 + 48A 1.504732 49A 1.577491 50A 1.597008 + 51A 1.635550 52A 1.713211 53A 1.770784 + 54A 1.793517 55A 1.806129 56A 1.911087 + 57A 1.917118 58A 2.052881 59A 2.151669 + 60A 2.193152 61A 2.270240 62A 2.294691 + 63A 2.367082 64A 2.469070 65A 2.472831 + 66A 2.532050 67A 2.567434 68A 2.669364 + 69A 2.708173 70A 2.749538 71A 2.772835 + 72A 2.777222 73A 2.949650 74A 2.975920 + 75A 3.017959 76A 3.045023 77A 3.062889 + 78A 3.103901 79A 3.160713 80A 3.176929 + 81A 3.274588 82A 3.297054 83A 3.320406 + 84A 3.410426 85A 3.415674 86A 3.498634 + 87A 3.693021 88A 3.785704 89A 3.907842 + 90A 4.070005 91A 4.113803 92A 4.131880 + 93A 4.291532 94A 4.496398 95A 4.571994 + 96A 4.684110 97A 5.180354 98A 5.193375 + 99A 5.519946 100A 5.631938 101A 6.022624 + 102A 6.248221 103A 6.333957 104A 6.339364 + 105A 6.422803 106A 6.776943 107A 6.918501 + 108A 7.009885 109A 22.066086 110A 22.743139 + 111A 43.683812 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916806951638 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7152212685116410 + One-Electron Energy = -333.5521204882797974 + Two-Electron Energy = 133.1930753088216193 + DFT Exchange-Correlation Energy = -16.5953441585698265 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391680695163529 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992291 + HONO-1 : 11 A 1.9923575 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076425 + LUNO+1 : 14 A 0.0007709 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6983 Y: 1.6376 Z: -0.6031 + + Electronic Dipole Moment: [e a0] + X: 1.7775 Y: -0.9549 Z: 0.3857 + + Dipole Moment: [e a0] + X: -0.9208 Y: 0.6827 Z: -0.2174 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3403 Y: 1.7353 Z: -0.5527 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:40:44 2022 +Module time: + user time = 15.04 seconds = 0.25 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 139.61 seconds = 2.33 minutes + system time = 1.01 seconds = 0.02 minutes + total time = 141 seconds = 2.35 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:40:44 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221260376242 12.000000000000 + C 0.191219994060 0.380859584369 -0.004213451401 12.000000000000 + O 0.941864536641 -0.572481554983 0.209762537472 15.994914619570 + H -1.834934446290 1.094883480219 -0.407998980194 1.007825032230 + H -1.642809731080 -0.752136880454 -0.203461553276 1.007825032230 + H 0.594648949455 1.407010067752 -0.032944918632 1.007825032230 + + Nuclear repulsion = 63.715221268511641 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2551 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000428063971 -0.000911359542 0.000245523464 + 2 0.000441519035 0.000662397694 -0.000178971102 + 3 -0.000087468575 0.000046751339 0.000033937362 + 4 -0.000038981225 0.000033590911 -0.000073786469 + 5 0.000585753791 0.001043805480 -0.000073758811 + 6 -0.000472455144 -0.000870463529 0.000046643166 + + +*** tstop() called on meron at Sun Jul 24 14:40:47 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 142.35 seconds = 2.37 minutes + system time = 1.01 seconds = 0.02 minutes + total time = 144 seconds = 2.40 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 8 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.190660613396 0.380923723411 -0.004037998611 12.000000000000 + O 0.942197654736 -0.572602102520 0.209766471871 15.994914619570 + H -1.834424532124 1.095498506901 -0.406801781450 1.007825032230 + H -1.642787251634 -0.751523982629 -0.201826483337 1.007825032230 + H 0.595490179657 1.406931627539 -0.033324033492 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25761 B = 0.38336 C = 0.32772 [cm^-1] + Rotational constants: A = 67681.48208 B = 11492.96978 C = 9824.64940 [MHz] + Nuclear repulsion = 63.708067790229890 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5130638997E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61920111613995 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03819108308693 -4.18990e-01 5.93955e-03 DIIS + @DF-UKS iter 2: -152.90867822019476 1.29513e-01 7.87162e-03 DIIS + @DF-UKS iter 3: -153.20703078964729 -2.98353e-01 2.49398e-03 DIIS + @DF-UKS iter 4: -153.23806508110738 -3.10343e-02 4.07320e-04 DIIS + @DF-UKS iter 5: -153.23906379423482 -9.98713e-04 8.85829e-05 DIIS + @DF-UKS iter 6: -153.23914048789788 -7.66937e-05 3.74525e-05 DIIS + @DF-UKS iter 7: -153.23915967952652 -1.91916e-05 2.30169e-05 DIIS + @DF-UKS iter 8: -153.23916616218057 -6.48265e-06 7.09392e-06 DIIS + @DF-UKS iter 9: -153.23916699847734 -8.36297e-07 2.04238e-06 DIIS + @DF-UKS iter 10: -153.23916712262931 -1.24152e-07 6.33514e-07 DIIS + @DF-UKS iter 11: -153.23916713130862 -8.67931e-09 1.03918e-07 DIIS + @DF-UKS iter 12: -153.23916713146497 -1.56348e-10 3.09657e-08 DIIS + @DF-UKS iter 13: -153.23916713147631 -1.13403e-11 9.54853e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.778422376E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.677842238E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139042 2A -10.260160 3A -10.224778 + 4A -1.055117 5A -0.772807 6A -0.591861 + 7A -0.507289 8A -0.462636 9A -0.425659 + 10A -0.423389 11A -0.279980 12A -0.279529 + + Alpha Virtual: + + 13A -0.009232 14A 0.055065 15A 0.070092 + 16A 0.105387 17A 0.124591 18A 0.169151 + 19A 0.190649 20A 0.192167 21A 0.264697 + 22A 0.285024 23A 0.300982 24A 0.360934 + 25A 0.391735 26A 0.407405 27A 0.436375 + 28A 0.467075 29A 0.475938 30A 0.493628 + 31A 0.577528 32A 0.610197 33A 0.618882 + 34A 0.657636 35A 0.733117 36A 0.843161 + 37A 0.855570 38A 0.881509 39A 0.948901 + 40A 1.047573 41A 1.087333 42A 1.117078 + 43A 1.217251 44A 1.321207 45A 1.351225 + 46A 1.430580 47A 1.466137 48A 1.497711 + 49A 1.569012 50A 1.591667 51A 1.622250 + 52A 1.708836 53A 1.758372 54A 1.775705 + 55A 1.801158 56A 1.903310 57A 1.907047 + 58A 2.047557 59A 2.142005 60A 2.187163 + 61A 2.257190 62A 2.286076 63A 2.362042 + 64A 2.450530 65A 2.466839 66A 2.517317 + 67A 2.563418 68A 2.638011 69A 2.701753 + 70A 2.734058 71A 2.755929 72A 2.768624 + 73A 2.945292 74A 2.958877 75A 2.986866 + 76A 3.040095 77A 3.049058 78A 3.093997 + 79A 3.147667 80A 3.154393 81A 3.258644 + 82A 3.268306 83A 3.317385 84A 3.399327 + 85A 3.400045 86A 3.491240 87A 3.682197 + 88A 3.775158 89A 3.903902 90A 4.059729 + 91A 4.091989 92A 4.130307 93A 4.282068 + 94A 4.490377 95A 4.561012 96A 4.674749 + 97A 5.155500 98A 5.169242 99A 5.503052 + 100A 5.614751 101A 5.998625 102A 6.238544 + 103A 6.300562 104A 6.330932 105A 6.389749 + 106A 6.748726 107A 6.914242 108A 6.997145 + 109A 22.054677 110A 22.743637 111A 43.673303 + + Beta Occupied: + + 1A -19.129538 2A -10.262351 3A -10.213713 + 4A -1.037898 5A -0.745454 6A -0.584512 + 7A -0.500757 8A -0.453979 9A -0.417163 + 10A -0.385808 11A -0.270356 + + Beta Virtual: + + 12A -0.147180 13A 0.020698 14A 0.057996 + 15A 0.073038 16A 0.106849 17A 0.125920 + 18A 0.169414 19A 0.200962 20A 0.205090 + 21A 0.281238 22A 0.293253 23A 0.302289 + 24A 0.363499 25A 0.395661 26A 0.416170 + 27A 0.441324 28A 0.471322 29A 0.496453 + 30A 0.496504 31A 0.595524 32A 0.613401 + 33A 0.623051 34A 0.677047 35A 0.741513 + 36A 0.852601 37A 0.862542 38A 0.886275 + 39A 0.956070 40A 1.063452 41A 1.089497 + 42A 1.129248 43A 1.221272 44A 1.329981 + 45A 1.372477 46A 1.454491 47A 1.473739 + 48A 1.504903 49A 1.577526 50A 1.597156 + 51A 1.635354 52A 1.713175 53A 1.770791 + 54A 1.793478 55A 1.805704 56A 1.911161 + 57A 1.917219 58A 2.053015 59A 2.151709 + 60A 2.192833 61A 2.270176 62A 2.294837 + 63A 2.367131 64A 2.469238 65A 2.472943 + 66A 2.531934 67A 2.567448 68A 2.669098 + 69A 2.708018 70A 2.749935 71A 2.773300 + 72A 2.776969 73A 2.949634 74A 2.975846 + 75A 3.017978 76A 3.044551 77A 3.062742 + 78A 3.103558 79A 3.161054 80A 3.177092 + 81A 3.274467 82A 3.297334 83A 3.320304 + 84A 3.410183 85A 3.415391 86A 3.498529 + 87A 3.693095 88A 3.786049 89A 3.908493 + 90A 4.069163 91A 4.114557 92A 4.132296 + 93A 4.291287 94A 4.497520 95A 4.571823 + 96A 4.684279 97A 5.180318 98A 5.193370 + 99A 5.519047 100A 5.630576 101A 6.021332 + 102A 6.246525 103A 6.333900 104A 6.338014 + 105A 6.422712 106A 6.776882 107A 6.918170 + 108A 7.009204 109A 22.066853 110A 22.742414 + 111A 43.683024 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916713147631 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7080677902298902 + One-Electron Energy = -333.5384107062145631 + Two-Electron Energy = 133.1863450764697916 + DFT Exchange-Correlation Energy = -16.5951692919614295 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391671314763073 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992313 + HONO-1 : 11 A 1.9923104 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076896 + LUNO+1 : 14 A 0.0007687 + LUNO+2 : 15 A 0.0001677 + LUNO+3 : 16 A 0.0001298 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6970 Y: 1.6387 Z: -0.6008 + + Electronic Dipole Moment: [e a0] + X: 1.7751 Y: -0.9558 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9219 Y: 0.6829 Z: -0.2168 Total: 1.1675 + + Dipole Moment: [D] + X: -2.3432 Y: 1.7356 Z: -0.5510 Total: 2.9676 + + +*** tstop() called on meron at Sun Jul 24 14:41:02 2022 +Module time: + user time = 14.98 seconds = 0.25 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 157.33 seconds = 2.62 minutes + system time = 1.09 seconds = 0.02 minutes + total time = 159 seconds = 2.65 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:41:02 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.190660613396 0.380923723411 -0.004037998611 12.000000000000 + O 0.942197654736 -0.572602102520 0.209766471871 15.994914619570 + H -1.834424532124 1.095498506901 -0.406801781450 1.007825032230 + H -1.642787251634 -0.751523982629 -0.201826483337 1.007825032230 + H 0.595490179657 1.406931627539 -0.033324033492 1.007825032230 + + Nuclear repulsion = 63.708067790229890 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000566606083 -0.001255153112 0.000018297235 + 2 -0.000476680117 0.000910602246 -0.000130732730 + 3 0.000452777427 -0.000387776326 0.000099409951 + 4 0.000047076305 0.000054207829 0.000001190051 + 5 0.000766458440 0.001355729310 -0.000001922521 + 6 -0.000222811072 -0.000672877265 0.000013358851 + + +*** tstop() called on meron at Sun Jul 24 14:41:04 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 160.07 seconds = 2.67 minutes + system time = 1.09 seconds = 0.02 minutes + total time = 161 seconds = 2.68 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 9 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191742767521 0.380795978418 -0.003974806155 12.000000000000 + O 0.941609586181 -0.572377355652 0.209694283363 15.994914619570 + H -1.835872526958 1.094399954928 -0.406579463316 1.007825032230 + H -1.643301567448 -0.752548995543 -0.201816681429 1.007825032230 + H 0.593900541260 1.407009334290 -0.033162891273 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25682 B = 0.38351 C = 0.32781 [cm^-1] + Rotational constants: A = 67657.86080 B = 11497.36968 C = 9827.36627 [MHz] + Nuclear repulsion = 63.720410517902231 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2551 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5378080476E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62010646567228 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03807146730975 -4.17965e-01 5.94310e-03 DIIS + @DF-UKS iter 2: -152.90736596642287 1.30706e-01 7.88894e-03 DIIS + @DF-UKS iter 3: -153.20700996880643 -2.99644e-01 2.49502e-03 DIIS + @DF-UKS iter 4: -153.23806868209829 -3.10587e-02 4.06829e-04 DIIS + @DF-UKS iter 5: -153.23906494630984 -9.96264e-04 8.84507e-05 DIIS + @DF-UKS iter 6: -153.23914120196903 -7.62557e-05 3.72062e-05 DIIS + @DF-UKS iter 7: -153.23916017453860 -1.89726e-05 2.28502e-05 DIIS + @DF-UKS iter 8: -153.23916655610026 -6.38156e-06 7.08589e-06 DIIS + @DF-UKS iter 9: -153.23916738782742 -8.31727e-07 2.03632e-06 DIIS + @DF-UKS iter 10: -153.23916751148201 -1.23655e-07 6.31770e-07 DIIS + @DF-UKS iter 11: -153.23916752011036 -8.62835e-09 1.03725e-07 DIIS + @DF-UKS iter 12: -153.23916752026688 -1.56518e-10 3.09355e-08 DIIS + @DF-UKS iter 13: -153.23916752027807 -1.11982e-11 9.54590e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.759995122E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.675999512E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138960 2A -10.260174 3A -10.224766 + 4A -1.055709 5A -0.772467 6A -0.591942 + 7A -0.507278 8A -0.462484 9A -0.425863 + 10A -0.423484 11A -0.279967 12A -0.279356 + + Alpha Virtual: + + 13A -0.009151 14A 0.055140 15A 0.070095 + 16A 0.105322 17A 0.124547 18A 0.169335 + 19A 0.190680 20A 0.192190 21A 0.264591 + 22A 0.285049 23A 0.300711 24A 0.360664 + 25A 0.391918 26A 0.407254 27A 0.436337 + 28A 0.466880 29A 0.476024 30A 0.493844 + 31A 0.577633 32A 0.610231 33A 0.618948 + 34A 0.657428 35A 0.733401 36A 0.843142 + 37A 0.855899 38A 0.881581 39A 0.949169 + 40A 1.047352 41A 1.087445 42A 1.117226 + 43A 1.217132 44A 1.321241 45A 1.351174 + 46A 1.430653 47A 1.465963 48A 1.497215 + 49A 1.569071 50A 1.591322 51A 1.622590 + 52A 1.708824 53A 1.758316 54A 1.775821 + 55A 1.801983 56A 1.903139 57A 1.906885 + 58A 2.047362 59A 2.142004 60A 2.187782 + 61A 2.257349 62A 2.285807 63A 2.361973 + 64A 2.450265 65A 2.466591 66A 2.517435 + 67A 2.563361 68A 2.638723 69A 2.701924 + 70A 2.733503 71A 2.756394 72A 2.767648 + 73A 2.945371 74A 2.958999 75A 2.986568 + 76A 3.041133 77A 3.049290 78A 3.094663 + 79A 3.146942 80A 3.154036 81A 3.258867 + 82A 3.267529 83A 3.317499 84A 3.399714 + 85A 3.400511 86A 3.491517 87A 3.681975 + 88A 3.774354 89A 3.902499 90A 4.061262 + 91A 4.090184 92A 4.129486 93A 4.282487 + 94A 4.488176 95A 4.561402 96A 4.674323 + 97A 5.155740 98A 5.169399 99A 5.504943 + 100A 5.617547 101A 6.001350 102A 6.241998 + 103A 6.300898 104A 6.333319 105A 6.390462 + 106A 6.749057 107A 6.914903 108A 6.998590 + 109A 22.053172 110A 22.744851 111A 43.674941 + + Beta Occupied: + + 1A -19.129522 2A -10.262354 3A -10.213678 + 4A -1.038627 5A -0.745088 6A -0.584583 + 7A -0.500752 8A -0.453819 9A -0.417285 + 10A -0.386227 11A -0.270385 + + Beta Virtual: + + 12A -0.146985 13A 0.020763 14A 0.058103 + 15A 0.073030 16A 0.106796 17A 0.125868 + 18A 0.169599 19A 0.201016 20A 0.205134 + 21A 0.281221 22A 0.293324 23A 0.302000 + 24A 0.363238 25A 0.395954 26A 0.416061 + 27A 0.441136 28A 0.471166 29A 0.496476 + 30A 0.496671 31A 0.595624 32A 0.613407 + 33A 0.623127 34A 0.676914 35A 0.741809 + 36A 0.852592 37A 0.862913 38A 0.886324 + 39A 0.956381 40A 1.063256 41A 1.089533 + 42A 1.129467 43A 1.221187 44A 1.329973 + 45A 1.372500 46A 1.454539 47A 1.473438 + 48A 1.504529 49A 1.577526 50A 1.596871 + 51A 1.635779 52A 1.713208 53A 1.770708 + 54A 1.793595 55A 1.806547 56A 1.910975 + 57A 1.916999 58A 2.052780 59A 2.151682 + 60A 2.193444 61A 2.270294 62A 2.294559 + 63A 2.367133 64A 2.469008 65A 2.472697 + 66A 2.532130 67A 2.567326 68A 2.669627 + 69A 2.708390 70A 2.749118 71A 2.772455 + 72A 2.777386 73A 2.949664 74A 2.976069 + 75A 3.017956 76A 3.045589 77A 3.063059 + 78A 3.104181 79A 3.160318 80A 3.176671 + 81A 3.274756 82A 3.296650 83A 3.320486 + 84A 3.410633 85A 3.415887 86A 3.498796 + 87A 3.692836 88A 3.785305 89A 3.907091 + 90A 4.070735 91A 4.112806 92A 4.131406 + 93A 4.291689 94A 4.495323 95A 4.572249 + 96A 4.683846 97A 5.180379 98A 5.193355 + 99A 5.520826 100A 5.633248 101A 6.023906 + 102A 6.249907 103A 6.333998 104A 6.340656 + 105A 6.422900 106A 6.776990 107A 6.918795 + 108A 7.010552 109A 22.065398 110A 22.743619 + 111A 43.684592 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916752027807 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7204105179022307 + One-Electron Energy = -333.5618804702394300 + Two-Electron Energy = 133.1978038553269528 + DFT Exchange-Correlation Energy = -16.5955014232678018 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391675202780448 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992267 + HONO-1 : 11 A 1.9924069 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0075931 + LUNO+1 : 14 A 0.0007733 + LUNO+2 : 15 A 0.0001687 + LUNO+3 : 16 A 0.0001304 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.7003 Y: 1.6368 Z: -0.6004 + + Electronic Dipole Moment: [e a0] + X: 1.7804 Y: -0.9539 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9200 Y: 0.6828 Z: -0.2164 Total: 1.1659 + + Dipole Moment: [D] + X: -2.3383 Y: 1.7355 Z: -0.5500 Total: 2.9635 + + +*** tstop() called on meron at Sun Jul 24 14:41:19 2022 +Module time: + user time = 14.94 seconds = 0.25 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 175.02 seconds = 2.92 minutes + system time = 1.17 seconds = 0.02 minutes + total time = 176 seconds = 2.93 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:41:19 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191742767521 0.380795978418 -0.003974806155 12.000000000000 + O 0.941609586181 -0.572377355652 0.209694283363 15.994914619570 + H -1.835872526958 1.094399954928 -0.406579463316 1.007825032230 + H -1.643301567448 -0.752548995543 -0.201816681429 1.007825032230 + H 0.593900541260 1.407009334290 -0.033162891273 1.007825032230 + + Nuclear repulsion = 63.720410517902231 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2551 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000396342050 -0.000409608495 -0.000018883245 + 2 0.001358678200 0.000439748903 0.000140067279 + 3 -0.000572657541 0.000453000127 -0.000121957648 + 4 -0.000057346877 -0.000092024920 0.000000532868 + 5 0.000382787101 0.000689857346 0.000000912665 + 6 -0.000714734620 -0.001076258075 -0.000001060315 + + +*** tstop() called on meron at Sun Jul 24 14:41:22 2022 +Module time: + user time = 2.76 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 177.78 seconds = 2.96 minutes + system time = 1.17 seconds = 0.02 minutes + total time = 179 seconds = 2.98 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 10 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380285244070 -0.003979543147 12.000000000000 + O 0.941874490758 -0.572177828012 0.209706081271 15.994914619570 + H -1.834913227785 1.095726001207 -0.406648728414 1.007825032230 + H -1.643094412378 -0.751302612806 -0.201898869145 1.007825032230 + H 0.594972371030 1.407351483223 -0.033142277262 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25938 B = 0.38347 C = 0.32783 [cm^-1] + Rotational constants: A = 67734.54530 B = 11496.09880 C = 9828.05371 [MHz] + Nuclear repulsion = 63.725218359897212 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2555 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5227623867E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62056221656582 -1.52621e+02 0.00000e+00 + @DF-UKS iter 1: -153.03793234496885 -4.17370e-01 5.94507e-03 DIIS + @DF-UKS iter 2: -152.90718133684985 1.30751e-01 7.89013e-03 DIIS + @DF-UKS iter 3: -153.20701729206786 -2.99836e-01 2.49479e-03 DIIS + @DF-UKS iter 4: -153.23806647016048 -3.10492e-02 4.07320e-04 DIIS + @DF-UKS iter 5: -153.23906449085291 -9.98021e-04 8.86080e-05 DIIS + @DF-UKS iter 6: -153.23914078622056 -7.62954e-05 3.74014e-05 DIIS + @DF-UKS iter 7: -153.23915977496111 -1.89887e-05 2.29405e-05 DIIS + @DF-UKS iter 8: -153.23916622537908 -6.45042e-06 7.06248e-06 DIIS + @DF-UKS iter 9: -153.23916705672318 -8.31344e-07 2.03544e-06 DIIS + @DF-UKS iter 10: -153.23916717998526 -1.23262e-07 6.30137e-07 DIIS + @DF-UKS iter 11: -153.23916718857743 -8.59217e-09 1.03608e-07 DIIS + @DF-UKS iter 12: -153.23916718873235 -1.54927e-10 3.09067e-08 DIIS + @DF-UKS iter 13: -153.23916718874347 -1.11129e-11 9.53105e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.760195179E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676019518E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138978 2A -10.260191 3A -10.224748 + 4A -1.055762 5A -0.772666 6A -0.591743 + 7A -0.507261 8A -0.462680 9A -0.425933 + 10A -0.423476 11A -0.279932 12A -0.279456 + + Alpha Virtual: + + 13A -0.009023 14A 0.055049 15A 0.070086 + 16A 0.105380 17A 0.124588 18A 0.169211 + 19A 0.190637 20A 0.192223 21A 0.264614 + 22A 0.285035 23A 0.300858 24A 0.360685 + 25A 0.391773 26A 0.407326 27A 0.436467 + 28A 0.466897 29A 0.476011 30A 0.494049 + 31A 0.577534 32A 0.610386 33A 0.618974 + 34A 0.657575 35A 0.733335 36A 0.843256 + 37A 0.855729 38A 0.881552 39A 0.949136 + 40A 1.047545 41A 1.087495 42A 1.116970 + 43A 1.217714 44A 1.321380 45A 1.351141 + 46A 1.430511 47A 1.465786 48A 1.497410 + 49A 1.568847 50A 1.591712 51A 1.622473 + 52A 1.708886 53A 1.758628 54A 1.775503 + 55A 1.801407 56A 1.903357 57A 1.907074 + 58A 2.047725 59A 2.141805 60A 2.187891 + 61A 2.257243 62A 2.285807 63A 2.362220 + 64A 2.450513 65A 2.466385 66A 2.517407 + 67A 2.563414 68A 2.638894 69A 2.701515 + 70A 2.733976 71A 2.756036 72A 2.768114 + 73A 2.945561 74A 2.958422 75A 2.986770 + 76A 3.040858 77A 3.049050 78A 3.094384 + 79A 3.146981 80A 3.154552 81A 3.259198 + 82A 3.268009 83A 3.317596 84A 3.399778 + 85A 3.400319 86A 3.491624 87A 3.682905 + 88A 3.775684 89A 3.902513 90A 4.060058 + 91A 4.091040 92A 4.128710 93A 4.282012 + 94A 4.489996 95A 4.560959 96A 4.674319 + 97A 5.155701 98A 5.169422 99A 5.505000 + 100A 5.617039 101A 6.001742 102A 6.242224 + 103A 6.300946 104A 6.333651 105A 6.390718 + 106A 6.749058 107A 6.914708 108A 6.998725 + 109A 22.054245 110A 22.744308 111A 43.674715 + + Beta Occupied: + + 1A -19.129532 2A -10.262371 3A -10.213663 + 4A -1.038662 5A -0.745275 6A -0.584384 + 7A -0.500731 8A -0.454021 9A -0.417275 + 10A -0.386258 11A -0.270352 + + Beta Virtual: + + 12A -0.147084 13A 0.020890 14A 0.057984 + 15A 0.073041 16A 0.106849 17A 0.125914 + 18A 0.169475 19A 0.201046 20A 0.205094 + 21A 0.281227 22A 0.293280 23A 0.302158 + 24A 0.363258 25A 0.395760 26A 0.416064 + 27A 0.441409 28A 0.471167 29A 0.496477 + 30A 0.496878 31A 0.595525 32A 0.613589 + 33A 0.623144 34A 0.677045 35A 0.741731 + 36A 0.852722 37A 0.862732 38A 0.886288 + 39A 0.956345 40A 1.063447 41A 1.089613 + 42A 1.129209 43A 1.221744 44A 1.330144 + 45A 1.372418 46A 1.454454 47A 1.473302 + 48A 1.504700 49A 1.577325 50A 1.597213 + 51A 1.635591 52A 1.713248 53A 1.771032 + 54A 1.793296 55A 1.805959 56A 1.911196 + 57A 1.917204 58A 2.053159 59A 2.151505 + 60A 2.193571 61A 2.270219 62A 2.294565 + 63A 2.367347 64A 2.468781 65A 2.472958 + 66A 2.532069 67A 2.567442 68A 2.669824 + 69A 2.707878 70A 2.749752 71A 2.772833 + 72A 2.777087 73A 2.949903 74A 2.975459 + 75A 3.017988 76A 3.045246 77A 3.062744 + 78A 3.103954 79A 3.160403 80A 3.177310 + 81A 3.275063 82A 3.297153 83A 3.320548 + 84A 3.411214 85A 3.415171 86A 3.498911 + 87A 3.693778 88A 3.786618 89A 3.907079 + 90A 4.069498 91A 4.113663 92A 4.130666 + 93A 4.291233 94A 4.497154 95A 4.571797 + 96A 4.683862 97A 5.180364 98A 5.193398 + 99A 5.520900 100A 5.632748 101A 6.024319 + 102A 6.250154 103A 6.334078 104A 6.340971 + 105A 6.423209 106A 6.777014 107A 6.918606 + 108A 7.010695 109A 22.066454 110A 22.743087 + 111A 43.684376 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916718874347 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7252183598972124 + One-Electron Energy = -333.5708696965555760 + Two-Electron Energy = 133.2020598133321414 + DFT Exchange-Correlation Energy = -16.5955756654172255 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391671887434370 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992280 + HONO-1 : 11 A 1.9924044 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0075956 + LUNO+1 : 14 A 0.0007720 + LUNO+2 : 15 A 0.0001683 + LUNO+3 : 16 A 0.0001302 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6982 Y: 1.6395 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7774 Y: -0.9580 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6815 Z: -0.2164 Total: 1.1659 + + Dipole Moment: [D] + X: -2.3406 Y: 1.7322 Z: -0.5501 Total: 2.9634 + + +*** tstop() called on meron at Sun Jul 24 14:41:37 2022 +Module time: + user time = 14.94 seconds = 0.25 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 192.72 seconds = 3.21 minutes + system time = 1.23 seconds = 0.02 minutes + total time = 194 seconds = 3.23 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:41:37 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380285244070 -0.003979543147 12.000000000000 + O 0.941874490758 -0.572177828012 0.209706081271 15.994914619570 + H -1.834913227785 1.095726001207 -0.406648728414 1.007825032230 + H -1.643094412378 -0.751302612806 -0.201898869145 1.007825032230 + H 0.594972371030 1.407351483223 -0.033142277262 1.007825032230 + + Nuclear repulsion = 63.725218359897212 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2555 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000340466949 -0.001420746678 0.000081044479 + 2 0.000448931746 -0.000544692075 0.000103855853 + 3 -0.000466536027 0.000707963572 -0.000136151832 + 4 -0.000189387494 0.000251369610 -0.000054342901 + 5 0.000791412887 0.001428383573 -0.000001735945 + 6 -0.000243706064 -0.000417545683 0.000006922855 + + +*** tstop() called on meron at Sun Jul 24 14:41:40 2022 +Module time: + user time = 2.77 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 195.49 seconds = 3.26 minutes + system time = 1.23 seconds = 0.02 minutes + total time = 197 seconds = 3.28 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 11 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.381434457759 -0.004033261618 12.000000000000 + O 0.941932750160 -0.572801630159 0.209754673963 15.994914619570 + H -1.835383831298 1.094172460622 -0.406732516351 1.007825032230 + H -1.642994406705 -0.752770365365 -0.201744295621 1.007825032230 + H 0.594418349887 1.406589478606 -0.033344647503 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25505 B = 0.38341 C = 0.32769 [cm^-1] + Rotational constants: A = 67604.82563 B = 11494.24268 C = 9823.96240 [MHz] + Nuclear repulsion = 63.703264632193282 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2554 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5280819846E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61874404360742 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03832943465957 -4.19585e-01 5.93758e-03 DIIS + @DF-UKS iter 2: -152.90885796171631 1.29471e-01 7.87047e-03 DIIS + @DF-UKS iter 3: -153.20702167390181 -2.98164e-01 2.49426e-03 DIIS + @DF-UKS iter 4: -153.23806651042045 -3.10448e-02 4.06827e-04 DIIS + @DF-UKS iter 5: -153.23906345749427 -9.96947e-04 8.84284e-05 DIIS + @DF-UKS iter 6: -153.23914011583705 -7.66583e-05 3.72586e-05 DIIS + @DF-UKS iter 7: -153.23915929368911 -1.91779e-05 2.29240e-05 DIIS + @DF-UKS iter 8: -153.23916570615802 -6.41247e-06 7.11772e-06 DIIS + @DF-UKS iter 9: -153.23916654286998 -8.36712e-07 2.04330e-06 DIIS + @DF-UKS iter 10: -153.23916666742193 -1.24552e-07 6.35156e-07 DIIS + @DF-UKS iter 11: -153.23916667613926 -8.71734e-09 1.04031e-07 DIIS + @DF-UKS iter 12: -153.23916667629564 -1.56376e-10 3.09914e-08 DIIS + @DF-UKS iter 13: -153.23916667630692 -1.12834e-11 9.56051e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.778236858E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.677823686E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139024 2A -10.260143 3A -10.224797 + 4A -1.055065 5A -0.772608 6A -0.592061 + 7A -0.507306 8A -0.462439 9A -0.425589 + 10A -0.423398 11A -0.280015 12A -0.279429 + + Alpha Virtual: + + 13A -0.009360 14A 0.055155 15A 0.070101 + 16A 0.105330 17A 0.124551 18A 0.169274 + 19A 0.190692 20A 0.192133 21A 0.264674 + 22A 0.285039 23A 0.300835 24A 0.360913 + 25A 0.391881 26A 0.407329 27A 0.436250 + 28A 0.467055 29A 0.475952 30A 0.493422 + 31A 0.577626 32A 0.610045 33A 0.618856 + 34A 0.657489 35A 0.733183 36A 0.843046 + 37A 0.855739 38A 0.881538 39A 0.948936 + 40A 1.047381 41A 1.087288 42A 1.117327 + 43A 1.216670 44A 1.321069 45A 1.351258 + 46A 1.430721 47A 1.466315 48A 1.497514 + 49A 1.569236 50A 1.591278 51A 1.622367 + 52A 1.708771 53A 1.758060 54A 1.776022 + 55A 1.801733 56A 1.903092 57A 1.906857 + 58A 2.047194 59A 2.142205 60A 2.187053 + 61A 2.257296 62A 2.286076 63A 2.361798 + 64A 2.450282 65A 2.467042 66A 2.517344 + 67A 2.563374 68A 2.637841 69A 2.702166 + 70A 2.733588 71A 2.756286 72A 2.768155 + 73A 2.945101 74A 2.959452 75A 2.986664 + 76A 3.040364 77A 3.049298 78A 3.094284 + 79A 3.147630 80A 3.153876 81A 3.258313 + 82A 3.267827 83A 3.317286 84A 3.398751 + 85A 3.400752 86A 3.491131 87A 3.681266 + 88A 3.773828 89A 3.903886 90A 4.060926 + 91A 4.091132 92A 4.131091 93A 4.282542 + 94A 4.488557 95A 4.561454 96A 4.674758 + 97A 5.155539 98A 5.169220 99A 5.502996 + 100A 5.615258 101A 5.998233 102A 6.238320 + 103A 6.300513 104A 6.330601 105A 6.389491 + 106A 6.748725 107A 6.914434 108A 6.997012 + 109A 22.053609 110A 22.744181 111A 43.673529 + + Beta Occupied: + + 1A -19.129528 2A -10.262333 3A -10.213727 + 4A -1.037864 5A -0.745267 6A -0.584712 + 7A -0.500778 8A -0.453775 9A -0.417175 + 10A -0.385776 11A -0.270390 + + Beta Virtual: + + 12A -0.147081 13A 0.020571 14A 0.058116 + 15A 0.073026 16A 0.106796 17A 0.125875 + 18A 0.169537 19A 0.200932 20A 0.205131 + 21A 0.281231 22A 0.293297 23A 0.302131 + 24A 0.363479 25A 0.395853 26A 0.416167 + 27A 0.441054 28A 0.471319 29A 0.496268 + 30A 0.496480 31A 0.595623 32A 0.613222 + 33A 0.623034 34A 0.676916 35A 0.741591 + 36A 0.852471 37A 0.862722 38A 0.886311 + 39A 0.956107 40A 1.063262 41A 1.089420 + 42A 1.129502 43A 1.220715 44A 1.329810 + 45A 1.372559 46A 1.454577 47A 1.473877 + 48A 1.504730 49A 1.577727 50A 1.596815 + 51A 1.635541 52A 1.713133 53A 1.770467 + 54A 1.793776 55A 1.806291 56A 1.910940 + 57A 1.917015 58A 2.052636 59A 2.151886 + 60A 2.192706 61A 2.270250 62A 2.294831 + 63A 2.366920 64A 2.469462 65A 2.472681 + 66A 2.531992 67A 2.567341 68A 2.668903 + 69A 2.708531 70A 2.749311 71A 2.772913 + 72A 2.777267 73A 2.949393 74A 2.976452 + 75A 3.017948 76A 3.044890 77A 3.063059 + 78A 3.103792 79A 3.160972 80A 3.176452 + 81A 3.274161 82A 3.296832 83A 3.320241 + 84A 3.409606 85A 3.416106 86A 3.498412 + 87A 3.692153 88A 3.784736 89A 3.908502 + 90A 4.070391 91A 4.113699 92A 4.133046 + 93A 4.291742 94A 4.495690 95A 4.572273 + 96A 4.684267 97A 5.180334 98A 5.193329 + 99A 5.518973 100A 5.631077 101A 6.020919 + 102A 6.246278 103A 6.333820 104A 6.337699 + 105A 6.422403 106A 6.776857 107A 6.918356 + 108A 7.009063 109A 22.065801 110A 22.742946 + 111A 43.683240 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916667630692 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7032646321932816 + One-Electron Energy = -333.5294252770074763 + Two-Electron Energy = 133.1820897169268392 + DFT Exchange-Correlation Energy = -16.5950957484195705 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391666763069225 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992301 + HONO-1 : 11 A 1.9923128 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076872 + LUNO+1 : 14 A 0.0007699 + LUNO+2 : 15 A 0.0001681 + LUNO+3 : 16 A 0.0001300 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6991 Y: 1.6359 Z: -0.6007 + + Electronic Dipole Moment: [e a0] + X: 1.7781 Y: -0.9518 Z: 0.3839 + + Dipole Moment: [e a0] + X: -0.9210 Y: 0.6842 Z: -0.2167 Total: 1.1676 + + Dipole Moment: [D] + X: -2.3409 Y: 1.7389 Z: -0.5509 Total: 2.9677 + + +*** tstop() called on meron at Sun Jul 24 14:41:55 2022 +Module time: + user time = 14.94 seconds = 0.25 minutes + system time = 0.10 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 210.43 seconds = 3.51 minutes + system time = 1.33 seconds = 0.02 minutes + total time = 212 seconds = 3.53 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:41:55 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.381434457759 -0.004033261618 12.000000000000 + O 0.941932750160 -0.572801630159 0.209754673963 15.994914619570 + H -1.835383831298 1.094172460622 -0.406732516351 1.007825032230 + H -1.642994406705 -0.752770365365 -0.201744295621 1.007825032230 + H 0.594418349887 1.406589478606 -0.033344647503 1.007825032230 + + Nuclear repulsion = 63.703264632193282 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2554 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000624700312 -0.000243704598 -0.000082152542 + 2 0.000436554009 0.001899016493 -0.000094491947 + 3 0.000346116226 -0.000643143417 0.000113593944 + 4 0.000179757257 -0.000289813978 0.000056287023 + 5 0.000358145622 0.000617324389 0.000000759169 + 6 -0.000695522023 -0.001334962761 0.000005623449 + + +*** tstop() called on meron at Sun Jul 24 14:41:58 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 213.17 seconds = 3.55 minutes + system time = 1.33 seconds = 0.02 minutes + total time = 215 seconds = 3.58 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 12 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004466716384 12.000000000000 + O 0.941919016937 -0.572508254025 0.209901119670 15.994914619570 + H -1.835272756822 1.095099527108 -0.405434191505 1.007825032230 + H -1.643005079145 -0.752008530670 -0.201821447880 1.007825032230 + H 0.594535904065 1.407086230529 -0.031728948104 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25714 B = 0.38343 C = 0.32775 [cm^-1] + Rotational constants: A = 67667.45311 B = 11494.80862 C = 9825.70002 [MHz] + Nuclear repulsion = 63.712721154230664 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5238592386E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61953690140939 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03815233330207 -4.18615e-01 5.94086e-03 DIIS + @DF-UKS iter 2: -152.90816065071829 1.29992e-01 7.87854e-03 DIIS + @DF-UKS iter 3: -153.20702184273179 -2.98861e-01 2.49445e-03 DIIS + @DF-UKS iter 4: -153.23806746255087 -3.10456e-02 4.07088e-04 DIIS + @DF-UKS iter 5: -153.23906506525586 -9.97603e-04 8.85221e-05 DIIS + @DF-UKS iter 6: -153.23914158255133 -7.65173e-05 3.73432e-05 DIIS + @DF-UKS iter 7: -153.23916068582164 -1.91033e-05 2.29453e-05 DIIS + @DF-UKS iter 8: -153.23916712422542 -6.43840e-06 7.09212e-06 DIIS + @DF-UKS iter 9: -153.23916795876391 -8.34538e-07 2.04007e-06 DIIS + @DF-UKS iter 10: -153.23916808275030 -1.23986e-07 6.32929e-07 DIIS + @DF-UKS iter 11: -153.23916809141298 -8.66268e-09 1.03887e-07 DIIS + @DF-UKS iter 12: -153.23916809156927 -1.56291e-10 3.10160e-08 DIIS + @DF-UKS iter 13: -153.23916809158106 -1.17950e-11 9.63768e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.771017999E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.677101800E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139008 2A -10.260165 3A -10.224775 + 4A -1.055351 5A -0.772659 6A -0.591905 + 7A -0.507286 8A -0.462563 9A -0.425737 + 10A -0.423428 11A -0.279977 12A -0.279453 + + Alpha Virtual: + + 13A -0.009208 14A 0.055100 15A 0.070093 + 16A 0.105358 17A 0.124571 18A 0.169232 + 19A 0.190663 20A 0.192175 21A 0.264652 + 22A 0.285036 23A 0.300864 24A 0.360825 + 25A 0.391818 26A 0.407339 27A 0.436352 + 28A 0.466995 29A 0.475971 30A 0.493703 + 31A 0.577575 32A 0.610199 33A 0.618906 + 34A 0.657546 35A 0.733235 36A 0.843145 + 37A 0.855715 38A 0.881540 39A 0.949011 + 40A 1.047473 41A 1.087377 42A 1.117148 + 43A 1.217169 44A 1.321212 45A 1.351207 + 46A 1.430616 47A 1.466081 48A 1.497499 + 49A 1.569047 50A 1.591504 51A 1.622398 + 52A 1.708826 53A 1.758331 54A 1.775767 + 55A 1.801524 56A 1.903189 57A 1.907011 + 58A 2.047456 59A 2.142003 60A 2.187418 + 61A 2.257258 62A 2.285964 63A 2.362003 + 64A 2.450411 65A 2.466752 66A 2.517365 + 67A 2.563390 68A 2.638281 69A 2.701845 + 70A 2.733808 71A 2.756138 72A 2.768206 + 73A 2.945305 74A 2.958965 75A 2.986736 + 76A 3.040526 77A 3.049166 78A 3.094280 + 79A 3.147372 80A 3.154218 81A 3.258707 + 82A 3.267972 83A 3.317417 84A 3.399086 + 85A 3.400645 86A 3.491343 87A 3.682057 + 88A 3.774757 89A 3.903337 90A 4.060415 + 91A 4.091214 92A 4.130022 93A 4.282256 + 94A 4.489384 95A 4.561194 96A 4.674573 + 97A 5.155599 98A 5.169304 99A 5.503807 + 100A 5.615900 101A 5.999695 102A 6.239913 + 103A 6.300694 104A 6.331872 105A 6.390013 + 106A 6.748861 107A 6.914517 108A 6.997716 + 109A 22.054011 110A 22.744154 111A 43.673968 + + Beta Occupied: + + 1A -19.129531 2A -10.262351 3A -10.213700 + 4A -1.038188 5A -0.745296 6A -0.584552 + 7A -0.500756 8A -0.453902 9A -0.417213 + 10A -0.385974 11A -0.270370 + + Beta Virtual: + + 12A -0.147096 13A 0.020716 14A 0.058046 + 15A 0.073034 16A 0.106825 17A 0.125897 + 18A 0.169495 19A 0.200982 20A 0.205111 + 21A 0.281230 22A 0.293284 23A 0.302163 + 24A 0.363393 25A 0.395790 26A 0.416127 + 27A 0.441232 28A 0.471259 29A 0.496278 + 30A 0.496740 31A 0.595569 32A 0.613391 + 33A 0.623081 34A 0.676987 35A 0.741636 + 36A 0.852586 37A 0.862706 38A 0.886297 + 39A 0.956197 40A 1.063362 41A 1.089508 + 42A 1.129348 43A 1.221205 44A 1.329967 + 45A 1.372491 46A 1.454513 47A 1.473631 + 48A 1.504741 49A 1.577537 50A 1.597020 + 51A 1.635539 52A 1.713185 53A 1.770738 + 54A 1.793539 55A 1.806080 56A 1.911049 + 57A 1.917143 58A 2.052897 59A 2.151694 + 60A 2.193086 61A 2.270226 62A 2.294721 + 63A 2.367122 64A 2.469157 65A 2.472833 + 66A 2.532015 67A 2.567389 68A 2.669292 + 69A 2.708196 70A 2.749575 71A 2.772936 + 72A 2.777157 73A 2.949626 74A 2.975974 + 75A 3.017968 76A 3.044986 77A 3.062888 + 78A 3.103821 79A 3.160753 80A 3.176884 + 81A 3.274562 82A 3.297032 83A 3.320368 + 84A 3.410245 85A 3.415724 86A 3.498628 + 87A 3.692939 88A 3.785673 89A 3.907930 + 90A 4.069866 91A 4.113804 92A 4.131981 + 93A 4.291467 94A 4.496528 95A 4.572020 + 96A 4.684099 97A 5.180343 98A 5.193362 + 99A 5.519756 100A 5.631675 101A 6.022341 + 102A 6.247864 103A 6.333934 104A 6.339055 + 105A 6.422766 106A 6.776925 107A 6.918431 + 108A 7.009736 109A 22.066208 110A 22.742926 + 111A 43.683661 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916809158106 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7127211542306640 + One-Electron Energy = -333.5472696447803855 + Two-Electron Energy = 133.1906774490259977 + DFT Exchange-Correlation Energy = -16.5952970500573791 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391680915810923 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992294 + HONO-1 : 11 A 1.9923493 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076507 + LUNO+1 : 14 A 0.0007706 + LUNO+2 : 15 A 0.0001681 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6989 Y: 1.6380 Z: -0.5980 + + Electronic Dipole Moment: [e a0] + X: 1.7778 Y: -0.9550 Z: 0.3817 + + Dipole Moment: [e a0] + X: -0.9211 Y: 0.6829 Z: -0.2163 Total: 1.1669 + + Dipole Moment: [D] + X: -2.3412 Y: 1.7359 Z: -0.5499 Total: 2.9659 + + +*** tstop() called on meron at Sun Jul 24 14:42:13 2022 +Module time: + user time = 15.02 seconds = 0.25 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 228.19 seconds = 3.80 minutes + system time = 1.39 seconds = 0.02 minutes + total time = 230 seconds = 3.83 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:42:13 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004466716384 12.000000000000 + O 0.941919016937 -0.572508254025 0.209901119670 15.994914619570 + H -1.835272756822 1.095099527108 -0.405434191505 1.007825032230 + H -1.643005079145 -0.752008530670 -0.201821447880 1.007825032230 + H 0.594535904065 1.407086230529 -0.031728948104 1.007825032230 + + Nuclear repulsion = 63.712721154230664 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000509740677 -0.000851715024 0.000046418425 + 2 0.000357608500 0.000754626087 -0.000295078013 + 3 0.000020376164 -0.000058027528 0.000108871262 + 4 0.000010905510 -0.000023414986 0.000014511427 + 5 0.000585955605 0.001046095672 0.000013679152 + 6 -0.000464803752 -0.000862846616 0.000111135979 + + +*** tstop() called on meron at Sun Jul 24 14:42:16 2022 +Module time: + user time = 2.75 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 230.94 seconds = 3.85 minutes + system time = 1.39 seconds = 0.02 minutes + total time = 233 seconds = 3.88 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 13 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.003546088382 12.000000000000 + O 0.941888223981 -0.572471204147 0.209559635564 15.994914619570 + H -1.835024302261 1.094798934721 -0.407947053261 1.007825032230 + H -1.643083739938 -0.752064447501 -0.201821716886 1.007825032230 + H 0.594854816853 1.406854731300 -0.034757976662 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25729 B = 0.38345 C = 0.32777 [cm^-1] + Rotational constants: A = 67671.77245 B = 11495.52978 C = 9826.31786 [MHz] + Nuclear repulsion = 63.715726027488294 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5269903238E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61976948597163 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03811243792353 -4.18343e-01 5.94179e-03 DIIS + @DF-UKS iter 2: -152.90787984619374 1.30233e-01 7.88210e-03 DIIS + @DF-UKS iter 3: -153.20701872229324 -2.99139e-01 2.49462e-03 DIIS + @DF-UKS iter 4: -153.23806798283630 -3.10493e-02 4.07049e-04 DIIS + @DF-UKS iter 5: -153.23906530755798 -9.97325e-04 8.85142e-05 DIIS + @DF-UKS iter 6: -153.23914174257652 -7.64350e-05 3.73173e-05 DIIS + @DF-UKS iter 7: -153.23916080426213 -1.90617e-05 2.29230e-05 DIIS + @DF-UKS iter 8: -153.23916723081908 -6.42656e-06 7.08775e-06 DIIS + @DF-UKS iter 9: -153.23916806440542 -8.33586e-07 2.03876e-06 DIIS + @DF-UKS iter 10: -153.23916818824583 -1.23840e-07 6.32390e-07 DIIS + @DF-UKS iter 11: -153.23916819689464 -8.64881e-09 1.03833e-07 DIIS + @DF-UKS iter 12: -153.23916819705047 -1.55836e-10 3.10024e-08 DIIS + @DF-UKS iter 13: -153.23916819706250 -1.20224e-11 9.62892e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.767395614E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676739561E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138994 2A -10.260170 3A -10.224770 + 4A -1.055475 5A -0.772615 6A -0.591897 + 7A -0.507281 8A -0.462556 9A -0.425785 + 10A -0.423446 11A -0.279971 12A -0.279431 + + Alpha Virtual: + + 13A -0.009177 14A 0.055105 15A 0.070093 + 16A 0.105352 17A 0.124567 18A 0.169254 + 19A 0.190664 20A 0.192183 21A 0.264634 + 22A 0.285039 23A 0.300828 24A 0.360774 + 25A 0.391838 26A 0.407318 27A 0.436360 + 28A 0.466958 29A 0.475987 30A 0.493770 + 31A 0.577584 32A 0.610224 33A 0.618923 + 34A 0.657522 35A 0.733283 36A 0.843154 + 37A 0.855760 38A 0.881550 39A 0.949060 + 40A 1.047451 41A 1.087405 42A 1.117148 + 43A 1.217214 44A 1.321235 45A 1.351193 + 46A 1.430614 47A 1.466026 48A 1.497424 + 49A 1.569032 50A 1.591482 51A 1.622451 + 52A 1.708831 53A 1.758356 54A 1.775753 + 55A 1.801620 56A 1.903183 57A 1.906998 + 58A 2.047460 59A 2.141981 60A 2.187553 + 61A 2.257277 62A 2.285911 63A 2.362018 + 64A 2.450387 65A 2.466679 66A 2.517385 + 67A 2.563384 68A 2.638443 69A 2.701831 + 70A 2.733754 71A 2.756188 72A 2.768067 + 73A 2.945343 74A 2.958921 75A 2.986701 + 76A 3.040699 77A 3.049183 78A 3.094379 + 79A 3.147233 80A 3.154208 81A 3.258791 + 82A 3.267875 83A 3.317451 84A 3.399215 + 85A 3.400669 86A 3.491410 87A 3.682122 + 88A 3.774754 89A 3.903062 90A 4.060577 + 91A 4.090958 92A 4.129768 93A 4.282283 + 94A 4.489163 95A 4.561219 96A 4.674488 + 97A 5.155642 98A 5.169338 99A 5.504187 + 100A 5.616393 101A 6.000280 102A 6.240623 + 103A 6.300767 104A 6.332383 105A 6.390184 + 106A 6.748926 107A 6.914625 108A 6.998017 + 109A 22.053839 110A 22.744330 111A 43.674266 + + Beta Occupied: + + 1A -19.129529 2A -10.262354 3A -10.213691 + 4A -1.038337 5A -0.745246 6A -0.584543 + 7A -0.500753 8A -0.453894 9A -0.417236 + 10A -0.386060 11A -0.270372 + + Beta Virtual: + + 12A -0.147069 13A 0.020744 14A 0.058053 + 15A 0.073034 16A 0.106820 17A 0.125892 + 18A 0.169517 19A 0.200996 20A 0.205114 + 21A 0.281227 22A 0.293293 23A 0.302125 + 24A 0.363344 25A 0.395826 26A 0.416105 + 27A 0.441227 28A 0.471228 29A 0.496314 + 30A 0.496767 31A 0.595577 32A 0.613413 + 33A 0.623098 34A 0.676976 35A 0.741686 + 36A 0.852600 37A 0.862758 38A 0.886302 + 39A 0.956254 40A 1.063345 41A 1.089525 + 42A 1.129361 43A 1.221253 44A 1.329985 + 45A 1.372486 46A 1.454513 47A 1.473555 + 48A 1.504687 49A 1.577513 50A 1.597004 + 51A 1.635601 52A 1.713196 53A 1.770759 + 54A 1.793527 55A 1.806178 56A 1.911040 + 57A 1.917122 58A 2.052895 59A 2.151669 + 60A 2.193221 61A 2.270240 62A 2.294667 + 63A 2.367147 64A 2.469085 65A 2.472814 + 66A 2.532047 67A 2.567378 68A 2.669420 + 69A 2.708209 70A 2.749487 71A 2.772814 + 72A 2.777204 73A 2.949661 74A 2.975947 + 75A 3.017968 76A 3.045152 77A 3.062914 + 78A 3.103917 79A 3.160617 80A 3.176876 + 81A 3.274656 82A 3.296956 83A 3.320411 + 84A 3.410405 85A 3.415735 86A 3.498694 + 87A 3.692998 88A 3.785680 89A 3.907651 + 90A 4.070033 91A 4.113558 92A 4.131718 + 93A 4.291493 94A 4.496308 95A 4.572051 + 96A 4.684015 97A 5.180354 98A 5.193364 + 99A 5.520116 100A 5.632145 101A 6.022898 + 102A 6.248562 103A 6.333963 104A 6.339615 + 105A 6.422839 106A 6.776949 107A 6.918532 + 108A 7.010019 109A 22.066044 110A 22.743102 + 111A 43.683946 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916819706250 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7157260274882944 + One-Electron Energy = -333.5529658696771094 + Two-Electron Energy = 133.1934430874186432 + DFT Exchange-Correlation Energy = -16.5953714422923326 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391681970624973 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992286 + HONO-1 : 11 A 1.9923681 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076319 + LUNO+1 : 14 A 0.0007714 + LUNO+2 : 15 A 0.0001683 + LUNO+3 : 16 A 0.0001302 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6984 Y: 1.6374 Z: -0.6032 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9547 Z: 0.3864 + + Dipole Moment: [e a0] + X: -0.9207 Y: 0.6827 Z: -0.2168 Total: 1.1666 + + Dipole Moment: [D] + X: -2.3403 Y: 1.7353 Z: -0.5511 Total: 2.9651 + + +*** tstop() called on meron at Sun Jul 24 14:42:31 2022 +Module time: + user time = 14.96 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 245.90 seconds = 4.10 minutes + system time = 1.46 seconds = 0.02 minutes + total time = 248 seconds = 4.13 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:42:31 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.003546088382 12.000000000000 + O 0.941888223981 -0.572471204147 0.209559635564 15.994914619570 + H -1.835024302261 1.094798934721 -0.407947053261 1.007825032230 + H -1.643083739938 -0.752064447501 -0.201821716886 1.007825032230 + H 0.594854816853 1.406854731300 -0.034757976662 1.007825032230 + + Nuclear repulsion = 63.715726027488294 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000453141360 -0.000812216626 -0.000047210052 + 2 0.000522653213 0.000597403906 0.000303830771 + 3 -0.000137811169 0.000119987532 -0.000130555290 + 4 -0.000021780654 -0.000014018987 -0.000012951117 + 5 0.000562701722 0.000998303311 -0.000014655056 + 6 -0.000472325199 -0.000884730328 -0.000098786129 + + +*** tstop() called on meron at Sun Jul 24 14:42:33 2022 +Module time: + user time = 2.77 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 248.67 seconds = 4.14 minutes + system time = 1.47 seconds = 0.02 minutes + total time = 250 seconds = 4.17 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 14 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941668122252 -0.572406213397 0.209688847880 15.994914619570 + H -1.834070252512 1.094266076964 -0.406351770521 1.007825032230 + H -1.641415856230 -0.752673568224 -0.201583335378 1.007825032230 + H 0.595726057559 1.406965259423 -0.033161454179 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25693 B = 0.38360 C = 0.32788 [cm^-1] + Rotational constants: A = 67661.00091 B = 11500.12476 C = 9829.44527 [MHz] + Nuclear repulsion = 63.724639842843636 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5253613338E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62016815985618 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03807371319780 -4.17906e-01 5.94288e-03 DIIS + @DF-UKS iter 2: -152.90826059976101 1.29813e-01 7.87834e-03 DIIS + @DF-UKS iter 3: -153.20705143024540 -2.98791e-01 2.49359e-03 DIIS + @DF-UKS iter 4: -153.23806902025399 -3.10176e-02 4.06729e-04 DIIS + @DF-UKS iter 5: -153.23906467590595 -9.95656e-04 8.83735e-05 DIIS + @DF-UKS iter 6: -153.23914088334678 -7.62074e-05 3.72910e-05 DIIS + @DF-UKS iter 7: -153.23915990845106 -1.90251e-05 2.28995e-05 DIIS + @DF-UKS iter 8: -153.23916632442354 -6.41597e-06 7.08036e-06 DIIS + @DF-UKS iter 9: -153.23916715671743 -8.32294e-07 2.03557e-06 DIIS + @DF-UKS iter 10: -153.23916728018051 -1.23463e-07 6.30827e-07 DIIS + @DF-UKS iter 11: -153.23916728878530 -8.60479e-09 1.03582e-07 DIIS + @DF-UKS iter 12: -153.23916728893980 -1.54500e-10 3.08688e-08 DIIS + @DF-UKS iter 13: -153.23916728895151 -1.17097e-11 9.51318e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.766462358E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676646236E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138953 2A -10.260135 3A -10.224644 + 4A -1.055503 5A -0.772700 6A -0.591809 + 7A -0.507463 8A -0.462532 9A -0.425796 + 10A -0.423567 11A -0.279925 12A -0.279431 + + Alpha Virtual: + + 13A -0.009132 14A 0.055235 15A 0.070100 + 16A 0.105393 17A 0.124616 18A 0.169136 + 19A 0.190664 20A 0.192163 21A 0.264644 + 22A 0.285094 23A 0.300944 24A 0.360907 + 25A 0.392118 26A 0.407361 27A 0.436459 + 28A 0.467002 29A 0.475959 30A 0.493854 + 31A 0.577561 32A 0.610470 33A 0.619011 + 34A 0.657552 35A 0.733222 36A 0.843235 + 37A 0.855843 38A 0.881598 39A 0.948600 + 40A 1.047519 41A 1.087353 42A 1.117250 + 43A 1.217289 44A 1.321060 45A 1.351227 + 46A 1.430592 47A 1.465969 48A 1.497209 + 49A 1.569164 50A 1.591782 51A 1.622345 + 52A 1.708562 53A 1.758162 54A 1.776338 + 55A 1.801936 56A 1.903180 57A 1.907167 + 58A 2.047834 59A 2.142400 60A 2.187734 + 61A 2.257541 62A 2.285886 63A 2.362397 + 64A 2.450475 65A 2.467656 66A 2.517295 + 67A 2.563223 68A 2.638548 69A 2.702593 + 70A 2.733892 71A 2.755873 72A 2.768507 + 73A 2.945333 74A 2.959498 75A 2.986910 + 76A 3.040586 77A 3.049146 78A 3.093992 + 79A 3.147841 80A 3.154293 81A 3.259200 + 82A 3.267840 83A 3.317136 84A 3.400439 + 85A 3.400804 86A 3.491609 87A 3.681959 + 88A 3.775862 89A 3.903547 90A 4.059341 + 91A 4.091108 92A 4.129689 93A 4.282716 + 94A 4.489927 95A 4.561261 96A 4.675333 + 97A 5.155672 98A 5.169426 99A 5.504235 + 100A 5.616406 101A 6.000483 102A 6.240885 + 103A 6.300830 104A 6.332517 105A 6.390378 + 106A 6.748959 107A 6.914740 108A 6.998103 + 109A 22.055519 110A 22.744302 111A 43.674092 + + Beta Occupied: + + 1A -19.129489 2A -10.262319 3A -10.213566 + 4A -1.038367 5A -0.745319 6A -0.584465 + 7A -0.500921 8A -0.453881 9A -0.417354 + 10A -0.386073 11A -0.270330 + + Beta Virtual: + + 12A -0.147066 13A 0.020780 14A 0.058158 + 15A 0.073052 16A 0.106858 17A 0.125941 + 18A 0.169399 19A 0.200977 20A 0.205107 + 21A 0.281241 22A 0.293367 23A 0.302229 + 24A 0.363471 25A 0.396041 26A 0.416185 + 27A 0.441388 28A 0.471264 29A 0.496452 + 30A 0.496693 31A 0.595558 32A 0.613655 + 33A 0.623195 34A 0.677002 35A 0.741602 + 36A 0.852684 37A 0.862837 38A 0.886346 + 39A 0.955802 40A 1.063419 41A 1.089490 + 42A 1.129470 43A 1.221318 44A 1.329824 + 45A 1.372515 46A 1.454501 47A 1.473485 + 48A 1.504463 49A 1.577719 50A 1.597236 + 51A 1.635496 52A 1.712925 53A 1.770636 + 54A 1.794045 55A 1.806466 56A 1.911043 + 57A 1.917311 58A 2.053273 59A 2.152095 + 60A 2.193397 61A 2.270542 62A 2.294654 + 63A 2.367514 64A 2.470048 65A 2.472912 + 66A 2.531968 67A 2.567209 68A 2.669511 + 69A 2.708729 70A 2.749940 71A 2.773212 + 72A 2.776945 73A 2.949638 74A 2.976286 + 75A 3.018222 76A 3.045053 77A 3.062924 + 78A 3.103591 79A 3.161250 80A 3.177017 + 81A 3.275052 82A 3.296919 83A 3.320059 + 84A 3.411269 85A 3.416231 86A 3.498885 + 87A 3.692817 88A 3.786734 89A 3.908155 + 90A 4.068768 91A 4.113708 92A 4.131639 + 93A 4.291967 94A 4.497088 95A 4.572076 + 96A 4.684871 97A 5.180382 98A 5.193448 + 99A 5.520163 100A 5.632153 101A 6.023099 + 102A 6.248825 103A 6.334024 104A 6.339748 + 105A 6.423029 106A 6.776977 107A 6.918646 + 108A 7.010102 109A 22.067715 110A 22.743080 + 111A 43.683770 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916728895151 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7246398428436365 + One-Electron Energy = -333.5703772763404231 + Two-Electron Energy = 133.2023400386416085 + DFT Exchange-Correlation Energy = -16.5957698940963283 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391672889514780 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992294 + HONO-1 : 11 A 1.9923714 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076286 + LUNO+1 : 14 A 0.0007706 + LUNO+2 : 15 A 0.0001677 + LUNO+3 : 16 A 0.0001302 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6952 Y: 1.6365 Z: -0.6000 + + Electronic Dipole Moment: [e a0] + X: 1.7747 Y: -0.9539 Z: 0.3835 + + Dipole Moment: [e a0] + X: -0.9205 Y: 0.6826 Z: -0.2165 Total: 1.1662 + + Dipole Moment: [D] + X: -2.3396 Y: 1.7350 Z: -0.5503 Total: 2.9643 + + +*** tstop() called on meron at Sun Jul 24 14:42:49 2022 +Module time: + user time = 15.16 seconds = 0.25 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 263.83 seconds = 4.40 minutes + system time = 1.53 seconds = 0.03 minutes + total time = 266 seconds = 4.43 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:42:49 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941668122252 -0.572406213397 0.209688847880 15.994914619570 + H -1.834070252512 1.094266076964 -0.406351770521 1.007825032230 + H -1.641415856230 -0.752673568224 -0.201583335378 1.007825032230 + H 0.595726057559 1.406965259423 -0.033161454179 1.007825032230 + + Nuclear repulsion = 63.724639842843636 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.001144222926 -0.000264677560 -0.000165155409 + 2 0.000348054443 0.000303727749 0.000032189750 + 3 -0.000215052301 0.000287835244 -0.000062130584 + 4 0.000571025911 -0.000594933444 0.000151875349 + 5 0.000729484584 0.001001717794 0.000025203361 + 6 -0.000288964586 -0.000728949740 0.000017627372 + + +*** tstop() called on meron at Sun Jul 24 14:42:51 2022 +Module time: + user time = 2.77 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 266.60 seconds = 4.44 minutes + system time = 1.53 seconds = 0.03 minutes + total time = 268 seconds = 4.47 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 15 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.942139118666 -0.572573244774 0.209771907355 15.994914619570 + H -1.836226806570 1.095632384865 -0.407029474245 1.007825032230 + H -1.644672962853 -0.751399409947 -0.202059829388 1.007825032230 + H 0.593664663358 1.406975702406 -0.033325470587 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25751 B = 0.38327 C = 0.32765 [cm^-1] + Rotational constants: A = 67678.34732 B = 11490.21797 C = 9822.57239 [MHz] + Nuclear repulsion = 63.703831295421239 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2552 + Max Points = 256 + Max Functions = 110 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254590106E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61913785769332 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03818808813176 -4.19050e-01 5.93977e-03 DIIS + @DF-UKS iter 2: -152.90777780518749 1.30410e-01 7.88229e-03 DIIS + @DF-UKS iter 3: -153.20698716330946 -2.99209e-01 2.49547e-03 DIIS + @DF-UKS iter 4: -153.23806405612078 -3.10769e-02 4.07413e-04 DIIS + @DF-UKS iter 5: -153.23906334759215 -9.99291e-04 8.86627e-05 DIIS + @DF-UKS iter 6: -153.23914009225012 -7.67447e-05 3.73692e-05 DIIS + @DF-UKS iter 7: -153.23915923181784 -1.91396e-05 2.29686e-05 DIIS + @DF-UKS iter 8: -153.23916568067600 -6.44886e-06 7.09942e-06 DIIS + @DF-UKS iter 9: -153.23916651647460 -8.35799e-07 2.04323e-06 DIIS + @DF-UKS iter 10: -153.23916664082859 -1.24354e-07 6.34466e-07 DIIS + @DF-UKS iter 11: -153.23916664953222 -8.70364e-09 1.04060e-07 DIIS + @DF-UKS iter 12: -153.23916664968931 -1.57087e-10 3.10311e-08 DIIS + @DF-UKS iter 13: -153.23916664970119 -1.18803e-11 9.57981e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.771935076E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.677193508E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139049 2A -10.260199 3A -10.224901 + 4A -1.055323 5A -0.772575 6A -0.591994 + 7A -0.507106 8A -0.462586 9A -0.425726 + 10A -0.423306 11A -0.280022 12A -0.279453 + + Alpha Virtual: + + 13A -0.009251 14A 0.054970 15A 0.070085 + 16A 0.105315 17A 0.124523 18A 0.169350 + 19A 0.190666 20A 0.192194 21A 0.264643 + 22A 0.284979 23A 0.300749 24A 0.360691 + 25A 0.391538 26A 0.407296 27A 0.436253 + 28A 0.466952 29A 0.476003 30A 0.493616 + 31A 0.577599 32A 0.609959 33A 0.618818 + 34A 0.657512 35A 0.733297 36A 0.843068 + 37A 0.855626 38A 0.881492 39A 0.949468 + 40A 1.047406 41A 1.087429 42A 1.117049 + 43A 1.217096 44A 1.321388 45A 1.351173 + 46A 1.430640 47A 1.466134 48A 1.497715 + 49A 1.568916 50A 1.591212 51A 1.622494 + 52A 1.709094 53A 1.758520 54A 1.775193 + 55A 1.801208 56A 1.903270 57A 1.906763 + 58A 2.047086 59A 2.141610 60A 2.187211 + 61A 2.256996 62A 2.285996 63A 2.361619 + 64A 2.450320 65A 2.465775 66A 2.517460 + 67A 2.563554 68A 2.638186 69A 2.701083 + 70A 2.733670 71A 2.756448 72A 2.767767 + 73A 2.945331 74A 2.958367 75A 2.986535 + 76A 3.040641 77A 3.049203 78A 3.094657 + 79A 3.146773 80A 3.154129 81A 3.258315 + 82A 3.267997 83A 3.317747 84A 3.398622 + 85A 3.399734 86A 3.491148 87A 3.682209 + 88A 3.773652 89A 3.902856 90A 4.061647 + 91A 4.091064 92A 4.130094 93A 4.281843 + 94A 4.488615 95A 4.561154 96A 4.673745 + 97A 5.155568 98A 5.169216 99A 5.503759 + 100A 5.615890 101A 5.999490 102A 6.239653 + 103A 6.300630 104A 6.331742 105A 6.389823 + 106A 6.748827 107A 6.914405 108A 6.997630 + 109A 22.052332 110A 22.744189 111A 43.674150 + + Beta Occupied: + + 1A -19.129570 2A -10.262386 3A -10.213825 + 4A -1.038158 5A -0.745223 6A -0.584630 + 7A -0.500590 8A -0.453915 9A -0.417094 + 10A -0.385960 11A -0.270412 + + Beta Virtual: + + 12A -0.147099 13A 0.020681 14A 0.057941 + 15A 0.073016 16A 0.106786 17A 0.125848 + 18A 0.169613 19A 0.201002 20A 0.205118 + 21A 0.281218 22A 0.293209 23A 0.302061 + 24A 0.363266 25A 0.395573 26A 0.416050 + 27A 0.441070 28A 0.471224 29A 0.496445 + 30A 0.496511 31A 0.595590 32A 0.613153 + 33A 0.622982 34A 0.676959 35A 0.741722 + 36A 0.852509 37A 0.862617 38A 0.886252 + 39A 0.956647 40A 1.063290 41A 1.089543 + 42A 1.129242 43A 1.221141 44A 1.330129 + 45A 1.372462 46A 1.454529 47A 1.473696 + 48A 1.504966 49A 1.577328 50A 1.596797 + 51A 1.635636 52A 1.713454 53A 1.770855 + 54A 1.793035 55A 1.805788 56A 1.911093 + 57A 1.916907 58A 2.052523 59A 2.151297 + 60A 2.192881 61A 2.269926 62A 2.294742 + 63A 2.366750 64A 2.468199 65A 2.472727 + 66A 2.532098 67A 2.567561 68A 2.669214 + 69A 2.707672 70A 2.749125 71A 2.772540 + 72A 2.777407 73A 2.949661 74A 2.975619 + 75A 3.017721 76A 3.045087 77A 3.062879 + 78A 3.104137 79A 3.160128 80A 3.176741 + 81A 3.274175 82A 3.297066 83A 3.320731 + 84A 3.409548 85A 3.415049 86A 3.498440 + 87A 3.693111 88A 3.784620 89A 3.907430 + 90A 4.071127 91A 4.113654 92A 4.132054 + 93A 4.291014 94A 4.495744 95A 4.571996 + 96A 4.683259 97A 5.180315 98A 5.193277 + 99A 5.519708 100A 5.631671 101A 6.022138 + 102A 6.247602 103A 6.333874 104A 6.338924 + 105A 6.422579 106A 6.776896 107A 6.918319 + 108A 7.009653 109A 22.064537 110A 22.742955 + 111A 43.683843 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916664970119 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7038312954212387 + One-Electron Energy = -333.5298985304800681 + Two-Electron Energy = 133.1818006114277182 + DFT Exchange-Correlation Energy = -16.5949000260700679 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391666497011613 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992286 + HONO-1 : 11 A 1.9923461 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076539 + LUNO+1 : 14 A 0.0007714 + LUNO+2 : 15 A 0.0001687 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.7022 Y: 1.6390 Z: -0.6012 + + Electronic Dipole Moment: [e a0] + X: 1.7808 Y: -0.9559 Z: 0.3846 + + Dipole Moment: [e a0] + X: -0.9213 Y: 0.6831 Z: -0.2167 Total: 1.1672 + + Dipole Moment: [D] + X: -2.3418 Y: 1.7362 Z: -0.5507 Total: 2.9668 + + +*** tstop() called on meron at Sun Jul 24 14:43:07 2022 +Module time: + user time = 15.02 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 281.63 seconds = 4.69 minutes + system time = 1.60 seconds = 0.03 minutes + total time = 284 seconds = 4.73 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:43:07 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.942139118666 -0.572573244774 0.209771907355 15.994914619570 + H -1.836226806570 1.095632384865 -0.407029474245 1.007825032230 + H -1.644672962853 -0.751399409947 -0.202059829388 1.007825032230 + H 0.593664663358 1.406975702406 -0.033325470587 1.007825032230 + + Nuclear repulsion = 63.703831295421239 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2552 + Max Points = 256 + Max Functions = 110 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 0.000178519845 -0.001392089899 0.000163406579 + 2 0.000532660599 0.001049747014 -0.000023427877 + 3 0.000097291169 -0.000225585014 0.000040267585 + 4 -0.000578015220 0.000551749084 -0.000149224182 + 5 0.000418563013 0.001041300024 -0.000026167614 + 6 -0.000648746131 -0.001020392433 -0.000005252685 + + +*** tstop() called on meron at Sun Jul 24 14:43:09 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 284.38 seconds = 4.74 minutes + system time = 1.61 seconds = 0.03 minutes + total time = 286 seconds = 4.77 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 16 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572657310013 0.209744501559 15.994914619570 + H -1.835558813428 1.095120705233 -0.406803146010 1.007825032230 + H -1.641997407797 -0.751682397368 -0.201654214255 1.007825032230 + H 0.594058642601 1.409104545812 -0.033522464085 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25573 B = 0.38342 C = 0.32772 [cm^-1] + Rotational constants: A = 67625.21731 B = 11494.78283 C = 9824.78748 [MHz] + Nuclear repulsion = 63.706121398105367 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2553 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5257389916E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61917944111178 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03810911630438 -4.18930e-01 5.94155e-03 DIIS + @DF-UKS iter 2: -152.90755576659166 1.30553e-01 7.88507e-03 DIIS + @DF-UKS iter 3: -153.20696345586225 -2.99408e-01 2.49655e-03 DIIS + @DF-UKS iter 4: -153.23806636623024 -3.11029e-02 4.07061e-04 DIIS + @DF-UKS iter 5: -153.23906386921240 -9.97503e-04 8.86814e-05 DIIS + @DF-UKS iter 6: -153.23914052811116 -7.66589e-05 3.73824e-05 DIIS + @DF-UKS iter 7: -153.23915964698639 -1.91189e-05 2.29594e-05 DIIS + @DF-UKS iter 8: -153.23916610192910 -6.45494e-06 7.10223e-06 DIIS + @DF-UKS iter 9: -153.23916693883450 -8.36905e-07 2.04183e-06 DIIS + @DF-UKS iter 10: -153.23916706285473 -1.24020e-07 6.32089e-07 DIIS + @DF-UKS iter 11: -153.23916707150320 -8.64847e-09 1.03851e-07 DIIS + @DF-UKS iter 12: -153.23916707165878 -1.55580e-10 3.09344e-08 DIIS + @DF-UKS iter 13: -153.23916707166970 -1.09139e-11 9.54582e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769581832E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676958183E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139113 2A -10.260362 3A -10.224767 + 4A -1.055401 5A -0.772670 6A -0.591712 + 7A -0.507204 8A -0.462567 9A -0.425773 + 10A -0.423434 11A -0.280020 12A -0.279476 + + Alpha Virtual: + + 13A -0.009226 14A 0.055022 15A 0.070041 + 16A 0.105335 17A 0.124500 18A 0.169196 + 19A 0.190653 20A 0.192206 21A 0.264639 + 22A 0.285107 23A 0.300778 24A 0.360686 + 25A 0.391685 26A 0.407281 27A 0.435924 + 28A 0.466771 29A 0.475932 30A 0.493671 + 31A 0.577553 32A 0.610209 33A 0.618785 + 34A 0.657583 35A 0.733326 36A 0.843057 + 37A 0.855705 38A 0.881553 39A 0.948874 + 40A 1.047493 41A 1.087341 42A 1.117208 + 43A 1.216948 44A 1.321437 45A 1.351156 + 46A 1.430402 47A 1.466314 48A 1.497482 + 49A 1.568946 50A 1.591748 51A 1.622405 + 52A 1.708532 53A 1.758608 54A 1.775460 + 55A 1.801393 56A 1.903200 57A 1.905990 + 58A 2.047564 59A 2.141695 60A 2.187282 + 61A 2.257218 62A 2.285460 63A 2.362280 + 64A 2.450383 65A 2.466511 66A 2.517471 + 67A 2.563344 68A 2.638494 69A 2.701020 + 70A 2.733901 71A 2.756189 72A 2.766342 + 73A 2.945331 74A 2.958490 75A 2.986842 + 76A 3.041250 77A 3.049159 78A 3.093915 + 79A 3.147180 80A 3.154198 81A 3.259137 + 82A 3.268016 83A 3.317052 84A 3.399357 + 85A 3.399547 86A 3.492053 87A 3.681766 + 88A 3.774271 89A 3.901767 90A 4.059987 + 91A 4.091110 92A 4.129159 93A 4.281863 + 94A 4.490434 95A 4.561184 96A 4.672939 + 97A 5.155483 98A 5.169132 99A 5.503764 + 100A 5.615667 101A 5.999605 102A 6.239861 + 103A 6.300595 104A 6.331422 105A 6.389409 + 106A 6.748811 107A 6.914468 108A 6.997636 + 109A 22.054100 110A 22.740913 111A 43.674270 + + Beta Occupied: + + 1A -19.129639 2A -10.262547 3A -10.213692 + 4A -1.038243 5A -0.745298 6A -0.584351 + 7A -0.500673 8A -0.453908 9A -0.417233 + 10A -0.386016 11A -0.270419 + + Beta Virtual: + + 12A -0.147122 13A 0.020698 14A 0.057932 + 15A 0.073007 16A 0.106805 17A 0.125828 + 18A 0.169459 19A 0.201026 20A 0.205098 + 21A 0.281221 22A 0.293362 23A 0.302062 + 24A 0.363255 25A 0.395668 26A 0.415870 + 27A 0.440977 28A 0.471064 29A 0.496430 + 30A 0.496504 31A 0.595551 32A 0.613391 + 33A 0.622981 34A 0.677031 35A 0.741720 + 36A 0.852495 37A 0.862708 38A 0.886289 + 39A 0.956070 40A 1.063384 41A 1.089457 + 42A 1.129416 43A 1.220995 44A 1.330196 + 45A 1.372389 46A 1.454359 47A 1.473881 + 48A 1.504731 49A 1.577475 50A 1.597194 + 51A 1.635523 52A 1.712881 53A 1.771008 + 54A 1.793245 55A 1.805934 56A 1.911066 + 57A 1.916123 58A 2.052987 59A 2.151430 + 60A 2.192948 61A 2.270217 62A 2.294190 + 63A 2.367414 64A 2.468907 65A 2.472805 + 66A 2.532116 67A 2.567350 68A 2.669506 + 69A 2.707352 70A 2.749594 71A 2.771186 + 72A 2.777232 73A 2.949707 74A 2.975457 + 75A 3.018017 76A 3.045599 77A 3.062823 + 78A 3.103492 79A 3.160563 80A 3.176982 + 81A 3.275008 82A 3.297064 83A 3.320015 + 84A 3.410224 85A 3.414952 86A 3.499315 + 87A 3.692650 88A 3.785158 89A 3.906362 + 90A 4.069427 91A 4.113702 92A 4.131135 + 93A 4.291056 94A 4.497595 95A 4.572013 + 96A 4.682488 97A 5.180216 98A 5.193183 + 99A 5.519706 100A 5.631431 101A 6.022241 + 102A 6.247812 103A 6.333824 104A 6.338523 + 105A 6.422237 106A 6.776864 107A 6.918381 + 108A 7.009648 109A 22.066291 110A 22.739693 + 111A 43.683958 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916707166970 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7061213981053669 + One-Electron Energy = -333.5340234790385807 + Two-Electron Energy = 133.1835542196097038 + DFT Exchange-Correlation Energy = -16.5948192103461984 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391670716696979 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992293 + HONO-1 : 11 A 1.9923565 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076435 + LUNO+1 : 14 A 0.0007707 + LUNO+2 : 15 A 0.0001680 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6402 Z: -0.6008 + + Electronic Dipole Moment: [e a0] + X: 1.7774 Y: -0.9580 Z: 0.3842 + + Dipole Moment: [e a0] + X: -0.9213 Y: 0.6822 Z: -0.2166 Total: 1.1666 + + Dipole Moment: [D] + X: -2.3416 Y: 1.7340 Z: -0.5505 Total: 2.9653 + + +*** tstop() called on meron at Sun Jul 24 14:43:25 2022 +Module time: + user time = 15.09 seconds = 0.25 minutes + system time = 0.09 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 299.48 seconds = 4.99 minutes + system time = 1.70 seconds = 0.03 minutes + total time = 302 seconds = 5.03 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:43:25 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572657310013 0.209744501559 15.994914619570 + H -1.835558813428 1.095120705233 -0.406803146010 1.007825032230 + H -1.641997407797 -0.751682397368 -0.201654214255 1.007825032230 + H 0.594058642601 1.409104545812 -0.033522464085 1.007825032230 + + Nuclear repulsion = 63.706121398105367 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2553 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000603559427 -0.001397683683 0.000032963664 + 2 0.000106466699 -0.000094650013 0.000018852081 + 3 0.000080242981 -0.000326299774 0.000045985360 + 4 -0.000171034339 0.000205579225 -0.000048145404 + 5 0.000857264445 0.001473667570 0.000004651265 + 6 -0.000269106838 0.000144116510 -0.000054705710 + + +*** tstop() called on meron at Sun Jul 24 14:43:27 2022 +Module time: + user time = 2.76 seconds = 0.05 minutes + system time = 0.02 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 302.24 seconds = 5.04 minutes + system time = 1.72 seconds = 0.03 minutes + total time = 304 seconds = 5.07 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 17 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572322148158 0.209716253676 15.994914619570 + H -1.834738245655 1.094777756596 -0.406578098755 1.007825032230 + H -1.644091411286 -0.752390580803 -0.201988950510 1.007825032230 + H 0.595332078317 1.404836416016 -0.032964460680 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25870 B = 0.38345 C = 0.32780 [cm^-1] + Rotational constants: A = 67714.14133 B = 11495.55699 C = 9827.22807 [MHz] + Nuclear repulsion = 63.722365771397314 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2545 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5250928951E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62012521896503 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03814997805389 -4.18025e-01 5.94111e-03 DIIS + @DF-UKS iter 2: -152.90847782065481 1.29672e-01 7.87558e-03 DIIS + @DF-UKS iter 3: -153.20707249429839 -2.98595e-01 2.49253e-03 DIIS + @DF-UKS iter 4: -153.23806458069376 -3.09921e-02 4.07084e-04 DIIS + @DF-UKS iter 5: -153.23906203425202 -9.97454e-04 8.83564e-05 DIIS + @DF-UKS iter 6: -153.23913832831155 -7.62941e-05 3.72794e-05 DIIS + @DF-UKS iter 7: -153.23915737394657 -1.90456e-05 2.29097e-05 DIIS + @DF-UKS iter 8: -153.23916378455397 -6.41061e-06 7.07742e-06 DIIS + @DF-UKS iter 9: -153.23916461576187 -8.31208e-07 2.03699e-06 DIIS + @DF-UKS iter 10: -153.23916473955993 -1.23798e-07 6.33200e-07 DIIS + @DF-UKS iter 11: -153.23916474822082 -8.66089e-09 1.03789e-07 DIIS + @DF-UKS iter 12: -153.23916474837648 -1.55666e-10 3.09637e-08 DIIS + @DF-UKS iter 13: -153.23916474838808 -1.15961e-11 9.54552e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.768808033E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676880803E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138889 2A -10.259971 3A -10.224777 + 4A -1.055426 5A -0.772604 6A -0.592092 + 7A -0.507364 8A -0.462552 9A -0.425749 + 10A -0.423440 11A -0.279927 12A -0.279408 + + Alpha Virtual: + + 13A -0.009157 14A 0.055181 15A 0.070145 + 16A 0.105375 17A 0.124639 18A 0.169289 + 19A 0.190677 20A 0.192150 21A 0.264648 + 22A 0.284966 23A 0.300916 24A 0.360912 + 25A 0.391971 26A 0.407364 27A 0.436798 + 28A 0.467187 29A 0.476031 30A 0.493800 + 31A 0.577607 32A 0.610217 33A 0.619046 + 34A 0.657481 35A 0.733193 36A 0.843246 + 37A 0.855763 38A 0.881537 39A 0.949196 + 40A 1.047432 41A 1.087440 42A 1.117091 + 43A 1.217435 44A 1.321010 45A 1.351243 + 46A 1.430831 47A 1.465792 48A 1.497440 + 49A 1.569135 50A 1.591239 51A 1.622435 + 52A 1.709129 53A 1.758081 54A 1.776064 + 55A 1.801749 56A 1.903250 57A 1.907939 + 58A 2.047354 59A 2.142316 60A 2.187664 + 61A 2.257313 62A 2.286427 63A 2.361737 + 64A 2.450412 65A 2.466917 66A 2.517279 + 67A 2.563451 68A 2.638239 69A 2.702664 + 70A 2.733651 71A 2.756132 72A 2.769932 + 73A 2.945332 74A 2.959377 75A 2.986592 + 76A 3.039972 77A 3.049193 78A 3.094757 + 79A 3.147430 80A 3.154237 81A 3.258377 + 82A 3.267818 83A 3.317830 84A 3.399716 + 85A 3.400990 86A 3.490705 87A 3.682407 + 88A 3.775237 89A 3.904631 90A 4.061004 + 91A 4.091062 92A 4.130640 93A 4.282687 + 94A 4.488116 95A 4.561230 96A 4.676137 + 97A 5.155758 98A 5.169511 99A 5.504228 + 100A 5.616631 101A 6.000369 102A 6.240675 + 103A 6.300865 104A 6.332840 105A 6.390796 + 106A 6.748975 107A 6.914678 108A 6.998097 + 109A 22.053750 110A 22.747596 111A 43.673972 + + Beta Occupied: + + 1A -19.129420 2A -10.262157 3A -10.213699 + 4A -1.038282 5A -0.745244 6A -0.584746 + 7A -0.500837 8A -0.453888 9A -0.417216 + 10A -0.386018 11A -0.270323 + + Beta Virtual: + + 12A -0.147043 13A 0.020763 14A 0.058166 + 15A 0.073060 16A 0.106840 17A 0.125961 + 18A 0.169553 19A 0.200952 20A 0.205126 + 21A 0.281237 22A 0.293213 23A 0.302229 + 24A 0.363482 25A 0.395946 26A 0.416348 + 27A 0.441498 28A 0.471426 29A 0.496526 + 30A 0.496642 31A 0.595597 32A 0.613414 + 33A 0.623198 34A 0.676930 35A 0.741603 + 36A 0.852698 37A 0.862746 38A 0.886310 + 39A 0.956381 40A 1.063324 41A 1.089576 + 42A 1.129295 43A 1.221463 44A 1.329756 + 45A 1.372588 46A 1.454673 47A 1.473302 + 48A 1.504696 49A 1.577574 50A 1.596832 + 51A 1.635609 52A 1.713504 53A 1.770491 + 54A 1.793827 55A 1.806317 56A 1.911070 + 57A 1.918094 58A 2.052806 59A 2.151962 + 60A 2.193330 61A 2.270246 62A 2.295211 + 63A 2.366852 64A 2.469336 65A 2.472834 + 66A 2.531945 67A 2.567441 68A 2.669218 + 69A 2.709062 70A 2.749435 71A 2.774586 + 72A 2.777122 73A 2.949589 74A 2.976449 + 75A 3.017916 76A 3.044536 77A 3.062984 + 78A 3.104259 79A 3.160811 80A 3.176786 + 81A 3.274218 82A 3.296919 83A 3.320773 + 84A 3.410605 85A 3.416325 86A 3.498012 + 87A 3.693282 88A 3.786190 89A 3.909219 + 90A 4.070470 91A 4.113660 92A 4.132574 + 93A 4.291915 94A 4.495245 95A 4.572057 + 96A 4.685641 97A 5.180481 98A 5.193543 + 99A 5.520163 100A 5.632394 101A 6.022996 + 102A 6.248614 103A 6.334074 104A 6.340154 + 105A 6.423373 106A 6.777010 107A 6.918585 + 108A 7.010107 109A 22.065961 110A 22.746360 + 111A 43.683656 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916474838808 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7223657713973139 + One-Electron Energy = -333.5662769234938878 + Two-Electron Energy = 133.2005984639088183 + DFT Exchange-Correlation Energy = -16.5958520602003397 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391647483880774 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992287 + HONO-1 : 11 A 1.9923609 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076391 + LUNO+1 : 14 A 0.0007713 + LUNO+2 : 15 A 0.0001684 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6352 Z: -0.6004 + + Electronic Dipole Moment: [e a0] + X: 1.7781 Y: -0.9518 Z: 0.3838 + + Dipole Moment: [e a0] + X: -0.9206 Y: 0.6835 Z: -0.2166 Total: 1.1668 + + Dipole Moment: [D] + X: -2.3399 Y: 1.7372 Z: -0.5505 Total: 2.9658 + + +*** tstop() called on meron at Sun Jul 24 14:43:42 2022 +Module time: + user time = 15.07 seconds = 0.25 minutes + system time = 0.09 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 317.31 seconds = 5.29 minutes + system time = 1.81 seconds = 0.03 minutes + total time = 319 seconds = 5.32 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:43:42 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572322148158 0.209716253676 15.994914619570 + H -1.834738245655 1.094777756596 -0.406578098755 1.007825032230 + H -1.644091411286 -0.752390580803 -0.201988950510 1.007825032230 + H 0.595332078317 1.404836416016 -0.032964460680 1.007825032230 + + Nuclear repulsion = 63.722365771397314 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2545 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000360451233 -0.000267252536 -0.000033764906 + 2 0.000779455038 0.001456835455 -0.000010103520 + 3 -0.000197842253 0.000389022375 -0.000067865113 + 4 0.000161103879 -0.000244168347 0.000049993385 + 5 0.000291630820 0.000572629338 -0.000005805772 + 6 -0.000673571323 -0.001902347312 0.000067156323 + + +*** tstop() called on meron at Sun Jul 24 14:43:45 2022 +Module time: + user time = 2.79 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 320.10 seconds = 5.33 minutes + system time = 1.81 seconds = 0.03 minutes + total time = 322 seconds = 5.37 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 18 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209642036850 15.994914619570 + H -1.834819915741 1.094760108295 -0.408215103595 1.007825032230 + H -1.643208427796 -0.751943557647 -0.200341283250 1.007825032230 + H 0.594530764913 1.407066672096 -0.031797248227 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25722 B = 0.38345 C = 0.32777 [cm^-1] + Rotational constants: A = 67669.88162 B = 11495.47443 C = 9826.23769 [MHz] + Nuclear repulsion = 63.714995092315490 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254131127E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61969273935551 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03812931927638 -4.18437e-01 5.94141e-03 DIIS + @DF-UKS iter 2: -152.90804198316329 1.30087e-01 7.88013e-03 DIIS + @DF-UKS iter 3: -153.20702325841097 -2.98981e-01 2.49445e-03 DIIS + @DF-UKS iter 4: -153.23806797478829 -3.10447e-02 4.07048e-04 DIIS + @DF-UKS iter 5: -153.23906532820843 -9.97353e-04 8.85068e-05 DIIS + @DF-UKS iter 6: -153.23914178500843 -7.64568e-05 3.73271e-05 DIIS + @DF-UKS iter 7: -153.23916086344849 -1.90784e-05 2.29317e-05 DIIS + @DF-UKS iter 8: -153.23916729464671 -6.43120e-06 7.08914e-06 DIIS + @DF-UKS iter 9: -153.23916812857445 -8.33928e-07 2.03919e-06 DIIS + @DF-UKS iter 10: -153.23916825246940 -1.23895e-07 6.32596e-07 DIIS + @DF-UKS iter 11: -153.23916826112435 -8.65495e-09 1.03905e-07 DIIS + @DF-UKS iter 12: -153.23916826128183 -1.57485e-10 3.11058e-08 DIIS + @DF-UKS iter 13: -153.23916826129386 -1.20224e-11 9.78388e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769020784E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676902078E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138996 2A -10.260162 3A -10.224765 + 4A -1.055419 5A -0.772640 6A -0.591899 + 7A -0.507296 8A -0.462558 9A -0.425767 + 10A -0.423440 11A -0.279970 12A -0.279441 + + Alpha Virtual: + + 13A -0.009188 14A 0.055112 15A 0.070094 + 16A 0.105357 17A 0.124573 18A 0.169237 + 19A 0.190665 20A 0.192177 21A 0.264644 + 22A 0.285039 23A 0.300854 24A 0.360807 + 25A 0.391848 26A 0.407331 27A 0.436370 + 28A 0.466981 29A 0.475980 30A 0.493745 + 31A 0.577579 32A 0.610225 33A 0.618923 + 34A 0.657536 35A 0.733256 36A 0.843156 + 37A 0.855745 38A 0.881548 39A 0.949012 + 40A 1.047465 41A 1.087390 42A 1.117152 + 43A 1.217201 44A 1.321210 45A 1.351202 + 46A 1.430617 47A 1.466043 48A 1.497445 + 49A 1.569050 50A 1.591508 51A 1.622418 + 52A 1.708818 53A 1.758329 54A 1.775801 + 55A 1.801596 56A 1.903212 57A 1.907004 + 58A 2.047477 59A 2.142030 60A 2.187494 + 61A 2.257286 62A 2.285948 63A 2.362028 + 64A 2.450402 65A 2.466778 66A 2.517367 + 67A 2.563378 68A 2.638376 69A 2.701898 + 70A 2.733785 71A 2.756145 72A 2.768187 + 73A 2.945326 74A 2.958987 75A 2.986723 + 76A 3.040601 77A 3.049172 78A 3.094319 + 79A 3.147333 80A 3.154219 81A 3.258773 + 82A 3.267916 83A 3.317429 84A 3.399456 + 85A 3.400445 86A 3.491383 87A 3.682084 + 88A 3.774831 89A 3.903246 90A 4.060434 + 91A 4.091087 92A 4.129897 93A 4.282306 + 94A 4.489291 95A 4.561210 96A 4.674605 + 97A 5.155626 98A 5.169330 99A 5.504016 + 100A 5.616172 101A 6.000024 102A 6.240313 + 103A 6.300739 104A 6.332165 105A 6.390129 + 106A 6.748899 107A 6.914584 108A 6.997885 + 109A 22.054017 110A 22.744307 111A 43.674115 + + Beta Occupied: + + 1A -19.129525 2A -10.262347 3A -10.213688 + 4A -1.038269 5A -0.745273 6A -0.584546 + 7A -0.500766 8A -0.453897 9A -0.417233 + 10A -0.386020 11A -0.270367 + + Beta Virtual: + + 12A -0.147081 13A 0.020734 14A 0.058058 + 15A 0.073035 16A 0.106825 17A 0.125898 + 18A 0.169500 19A 0.200988 20A 0.205112 + 21A 0.281230 22A 0.293292 23A 0.302151 + 24A 0.363376 25A 0.395825 26A 0.416124 + 27A 0.441244 28A 0.471247 29A 0.496282 + 30A 0.496777 31A 0.595571 32A 0.613418 + 33A 0.623097 34A 0.676983 35A 0.741657 + 36A 0.852600 37A 0.862739 38A 0.886302 + 39A 0.956203 40A 1.063358 41A 1.089516 + 42A 1.129359 43A 1.221238 44A 1.329963 + 45A 1.372492 46A 1.454516 47A 1.473580 + 48A 1.504698 49A 1.577538 50A 1.597024 + 51A 1.635565 52A 1.713181 53A 1.770739 + 54A 1.793569 55A 1.806151 56A 1.911060 + 57A 1.917144 58A 2.052916 59A 2.151719 + 60A 2.193161 61A 2.270253 62A 2.294706 + 63A 2.367152 64A 2.469178 65A 2.472831 + 66A 2.532024 67A 2.567374 68A 2.669368 + 69A 2.708250 70A 2.749553 71A 2.772918 + 72A 2.777169 73A 2.949643 74A 2.975991 + 75A 3.017976 76A 3.045064 77A 3.062902 + 78A 3.103862 79A 3.160718 80A 3.176885 + 81A 3.274631 82A 3.296989 83A 3.320381 + 84A 3.410449 85A 3.415700 86A 3.498668 + 87A 3.692962 88A 3.785749 89A 3.907838 + 90A 4.069886 91A 4.113682 92A 4.131851 + 93A 4.291519 94A 4.496437 95A 4.572038 + 96A 4.684132 97A 5.180353 98A 5.193371 + 99A 5.519954 100A 5.631934 101A 6.022654 + 102A 6.248257 103A 6.333956 104A 6.339375 + 105A 6.422827 106A 6.776941 107A 6.918494 + 108A 7.009895 109A 22.066217 110A 22.743079 + 111A 43.683800 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916826129386 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7149950923154904 + One-Electron Energy = -333.5516256872639929 + Two-Electron Energy = 133.1928319689162095 + DFT Exchange-Correlation Energy = -16.5953696352616014 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391682612938553 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992290 + HONO-1 : 11 A 1.9923596 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076404 + LUNO+1 : 14 A 0.0007710 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.5993 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9548 Z: 0.3830 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6829 Z: -0.2163 Total: 1.1667 + + Dipole Moment: [D] + X: -2.3408 Y: 1.7357 Z: -0.5497 Total: 2.9655 + + +*** tstop() called on meron at Sun Jul 24 14:44:00 2022 +Module time: + user time = 15.00 seconds = 0.25 minutes + system time = 0.09 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 335.10 seconds = 5.58 minutes + system time = 1.91 seconds = 0.03 minutes + total time = 337 seconds = 5.62 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:44:00 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209642036850 15.994914619570 + H -1.834819915741 1.094760108295 -0.408215103595 1.007825032230 + H -1.643208427796 -0.751943557647 -0.200341283250 1.007825032230 + H 0.594530764913 1.407066672096 -0.031797248227 1.007825032230 + + Nuclear repulsion = 63.714995092315490 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000523556132 -0.000784785094 0.000019290955 + 2 0.000462124672 0.000655727198 -0.000125566385 + 3 -0.000073923191 0.000054504890 0.000005419307 + 4 0.000036460269 -0.000059459559 -0.000015506383 + 5 0.000573285946 0.001015214530 0.000032041204 + 6 -0.000474092168 -0.000876476828 0.000083938660 + + +*** tstop() called on meron at Sun Jul 24 14:44:03 2022 +Module time: + user time = 2.76 seconds = 0.05 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 337.86 seconds = 5.63 minutes + system time = 1.91 seconds = 0.03 minutes + total time = 340 seconds = 5.67 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 19 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209818718384 15.994914619570 + H -1.835477143342 1.095138353534 -0.405166141171 1.007825032230 + H -1.642880391286 -0.752129420524 -0.203301881516 1.007825032230 + H 0.594859956005 1.406874289733 -0.034689676539 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25721 B = 0.38343 C = 0.32775 [cm^-1] + Rotational constants: A = 67669.34126 B = 11494.86397 C = 9825.78023 [MHz] + Nuclear repulsion = 63.713452328436354 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254304148E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61961382627391 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03813549596663 -4.18522e-01 5.94123e-03 DIIS + @DF-UKS iter 2: -152.90799652013965 1.30139e-01 7.88053e-03 DIIS + @DF-UKS iter 3: -153.20701745712745 -2.99021e-01 2.49463e-03 DIIS + @DF-UKS iter 4: -153.23806771790703 -3.10503e-02 4.07089e-04 DIIS + @DF-UKS iter 5: -153.23906529103888 -9.97573e-04 8.85300e-05 DIIS + @DF-UKS iter 6: -153.23914178667167 -7.64956e-05 3.73337e-05 DIIS + @DF-UKS iter 7: -153.23916087329823 -1.90866e-05 2.29367e-05 DIIS + @DF-UKS iter 8: -153.23916730726447 -6.43397e-06 7.09073e-06 DIIS + @DF-UKS iter 9: -153.23916814150397 -8.34240e-07 2.03973e-06 DIIS + @DF-UKS iter 10: -153.23916826545533 -1.23951e-07 6.32794e-07 DIIS + @DF-UKS iter 11: -153.23916827411668 -8.66135e-09 1.03930e-07 DIIS + @DF-UKS iter 12: -153.23916827427328 -1.56604e-10 3.11086e-08 DIIS + @DF-UKS iter 13: -153.23916827428545 -1.21645e-11 9.77817e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769364147E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676936415E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139006 2A -10.260173 3A -10.224780 + 4A -1.055407 5A -0.772634 6A -0.591903 + 7A -0.507271 8A -0.462561 9A -0.425763 + 10A -0.423424 11A -0.279977 12A -0.279443 + + Alpha Virtual: + + 13A -0.009196 14A 0.055093 15A 0.070092 + 16A 0.105352 17A 0.124565 18A 0.169248 + 19A 0.190665 20A 0.192180 21A 0.264643 + 22A 0.285035 23A 0.300839 24A 0.360790 + 25A 0.391808 26A 0.407325 27A 0.436342 + 28A 0.466970 29A 0.475981 30A 0.493728 + 31A 0.577580 32A 0.610194 33A 0.618906 + 34A 0.657536 35A 0.733263 36A 0.843143 + 37A 0.855731 38A 0.881542 39A 0.949058 + 40A 1.047460 41A 1.087392 42A 1.117142 + 43A 1.217181 44A 1.321237 45A 1.351198 + 46A 1.430613 47A 1.466062 48A 1.497476 + 49A 1.569031 50A 1.591483 51A 1.622426 + 52A 1.708840 53A 1.758360 54A 1.775722 + 55A 1.801546 56A 1.903218 57A 1.906944 + 58A 2.047436 59A 2.141971 60A 2.187455 + 61A 2.257252 62A 2.285938 63A 2.361990 + 64A 2.450392 65A 2.466657 66A 2.517380 + 67A 2.563396 68A 2.638359 69A 2.701778 + 70A 2.733776 71A 2.756181 72A 2.768079 + 73A 2.945326 74A 2.958903 75A 2.986705 + 76A 3.040627 77A 3.049175 78A 3.094344 + 79A 3.147264 80A 3.154208 81A 3.258734 + 82A 3.267928 83A 3.317452 84A 3.399357 + 85A 3.400338 86A 3.491379 87A 3.682087 + 88A 3.774680 89A 3.903154 90A 4.060555 + 91A 4.091085 92A 4.129895 93A 4.282238 + 94A 4.489253 95A 4.561203 96A 4.674453 + 97A 5.155615 98A 5.169311 99A 5.503979 + 100A 5.616123 101A 5.999950 102A 6.240224 + 103A 6.300722 104A 6.332093 105A 6.390071 + 106A 6.748888 107A 6.914560 108A 6.997848 + 109A 22.053831 110A 22.744181 111A 43.674124 + + Beta Occupied: + + 1A -19.129534 2A -10.262358 3A -10.213703 + 4A -1.038256 5A -0.745268 6A -0.584549 + 7A -0.500743 8A -0.453899 9A -0.417218 + 10A -0.386013 11A -0.270374 + + Beta Virtual: + + 12A -0.147084 13A 0.020726 14A 0.058041 + 15A 0.073032 16A 0.106820 17A 0.125890 + 18A 0.169511 19A 0.200991 20A 0.205112 + 21A 0.281228 22A 0.293285 23A 0.302138 + 24A 0.363360 25A 0.395792 26A 0.416108 + 27A 0.441215 28A 0.471239 29A 0.496287 + 30A 0.496756 31A 0.595572 32A 0.613387 + 33A 0.623080 34A 0.676982 35A 0.741666 + 36A 0.852585 37A 0.862725 38A 0.886296 + 39A 0.956248 40A 1.063351 41A 1.089517 + 42A 1.129348 43A 1.221219 44A 1.329990 + 45A 1.372486 46A 1.454512 47A 1.473603 + 48A 1.504729 49A 1.577513 50A 1.597004 + 51A 1.635572 52A 1.713201 53A 1.770761 + 54A 1.793498 55A 1.806104 56A 1.911063 + 57A 1.917084 58A 2.052874 59A 2.151662 + 60A 2.193122 61A 2.270216 62A 2.294693 + 63A 2.367115 64A 2.469060 65A 2.472819 + 66A 2.532035 67A 2.567394 68A 2.669355 + 69A 2.708157 70A 2.749507 71A 2.772817 + 72A 2.777198 73A 2.949647 74A 2.975933 + 75A 3.017947 76A 3.045085 77A 3.062896 + 78A 3.103881 79A 3.160647 80A 3.176872 + 81A 3.274592 82A 3.297000 83A 3.320408 + 84A 3.410341 85A 3.415601 86A 3.498664 + 87A 3.692968 88A 3.785604 89A 3.907744 + 90A 4.070010 91A 4.113680 92A 4.131850 + 93A 4.291446 94A 4.496398 95A 4.572032 + 96A 4.683979 97A 5.180344 98A 5.193354 + 99A 5.519918 100A 5.631888 101A 6.022583 + 102A 6.248169 103A 6.333943 104A 6.339296 + 105A 6.422780 106A 6.776934 107A 6.918471 + 108A 7.009860 109A 22.066032 110A 22.742953 + 111A 43.683810 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916827428545 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7134523284363539 + One-Electron Energy = -333.5486129104730253 + Two-Electron Energy = 133.1912911529931023 + DFT Exchange-Correlation Energy = -16.5952988452418815 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391682742854471 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992290 + HONO-1 : 11 A 1.9923580 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076420 + LUNO+1 : 14 A 0.0007710 + LUNO+2 : 15 A 0.0001682 + LUNO+3 : 16 A 0.0001301 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6019 + + Electronic Dipole Moment: [e a0] + X: 1.7778 Y: -0.9549 Z: 0.3850 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6828 Z: -0.2169 Total: 1.1668 + + Dipole Moment: [D] + X: -2.3407 Y: 1.7355 Z: -0.5513 Total: 2.9656 + + +*** tstop() called on meron at Sun Jul 24 14:44:18 2022 +Module time: + user time = 14.92 seconds = 0.25 minutes + system time = 0.05 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 352.78 seconds = 5.88 minutes + system time = 1.96 seconds = 0.03 minutes + total time = 355 seconds = 5.92 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:44:18 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209818718384 15.994914619570 + H -1.835477143342 1.095138353534 -0.405166141171 1.007825032230 + H -1.642880391286 -0.752129420524 -0.203301881516 1.007825032230 + H 0.594859956005 1.406874289733 -0.034689676539 1.007825032230 + + Nuclear repulsion = 63.713452328436354 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343848 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000438237021 -0.000878511944 -0.000020073808 + 2 0.000417777246 0.000697600059 0.000134156571 + 3 -0.000043399370 0.000007011586 -0.000027112288 + 4 -0.000047400864 0.000022571723 0.000017182977 + 5 0.000574935467 0.001027848702 -0.000032955010 + 6 -0.000463376388 -0.000871796390 -0.000071604170 + + +*** tstop() called on meron at Sun Jul 24 14:44:21 2022 +Module time: + user time = 2.72 seconds = 0.05 minutes + system time = 0.02 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 355.50 seconds = 5.92 minutes + system time = 1.98 seconds = 0.03 minutes + total time = 358 seconds = 5.97 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 20 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.837201873825 1.095158603115 -0.407050521542 1.007825032230 + H -1.642305369589 -0.751837107727 -0.201717786065 1.007825032230 + H 0.596009664790 1.406561727355 -0.032987359541 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25762 B = 0.38337 C = 0.32772 [cm^-1] + Rotational constants: A = 67681.85147 B = 11493.25998 C = 9824.86921 [MHz] + Nuclear repulsion = 63.710033712953880 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5247058940E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61944221303460 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03811416519804 -4.18672e-01 5.94138e-03 DIIS + @DF-UKS iter 2: -152.90743877787145 1.30675e-01 7.88675e-03 DIIS + @DF-UKS iter 3: -153.20697906827755 -2.99540e-01 2.49578e-03 DIIS + @DF-UKS iter 4: -153.23806326368248 -3.10842e-02 4.07444e-04 DIIS + @DF-UKS iter 5: -153.23906265318416 -9.99390e-04 8.86678e-05 DIIS + @DF-UKS iter 6: -153.23913930874070 -7.66556e-05 3.74296e-05 DIIS + @DF-UKS iter 7: -153.23915843192984 -1.91232e-05 2.29843e-05 DIIS + @DF-UKS iter 8: -153.23916490013787 -6.46821e-06 7.08711e-06 DIIS + @DF-UKS iter 9: -153.23916573530343 -8.35166e-07 2.04178e-06 DIIS + @DF-UKS iter 10: -153.23916585947475 -1.24171e-07 6.33714e-07 DIIS + @DF-UKS iter 11: -153.23916586815625 -8.68150e-09 1.04041e-07 DIIS + @DF-UKS iter 12: -153.23916586831220 -1.55950e-10 3.10417e-08 DIIS + @DF-UKS iter 13: -153.23916586832414 -1.19371e-11 9.57398e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769435836E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676943584E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138992 2A -10.260193 3A -10.224886 + 4A -1.055425 5A -0.772548 6A -0.591897 + 7A -0.507171 8A -0.462599 9A -0.425766 + 10A -0.423348 11A -0.279968 12A -0.279446 + + Alpha Virtual: + + 13A -0.009194 14A 0.055006 15A 0.070115 + 16A 0.105258 17A 0.124618 18A 0.169248 + 19A 0.190662 20A 0.192057 21A 0.264630 + 22A 0.284980 23A 0.300899 24A 0.360746 + 25A 0.391485 26A 0.407296 27A 0.436565 + 28A 0.466927 29A 0.475997 30A 0.493797 + 31A 0.577585 32A 0.610008 33A 0.618900 + 34A 0.657508 35A 0.733116 36A 0.843161 + 37A 0.855571 38A 0.881539 39A 0.949217 + 40A 1.047444 41A 1.087395 42A 1.117335 + 43A 1.217175 44A 1.321229 45A 1.351145 + 46A 1.430617 47A 1.466003 48A 1.497736 + 49A 1.568975 50A 1.591495 51A 1.622291 + 52A 1.708442 53A 1.758580 54A 1.774973 + 55A 1.801426 56A 1.903243 57A 1.907298 + 58A 2.047183 59A 2.141592 60A 2.187511 + 61A 2.256871 62A 2.286036 63A 2.361892 + 64A 2.450477 65A 2.465949 66A 2.517497 + 67A 2.563637 68A 2.638157 69A 2.701263 + 70A 2.733730 71A 2.756356 72A 2.767695 + 73A 2.945383 74A 2.958186 75A 2.986591 + 76A 3.039796 77A 3.049144 78A 3.094407 + 79A 3.146966 80A 3.154473 81A 3.259020 + 82A 3.267831 83A 3.317744 84A 3.399195 + 85A 3.399842 86A 3.490998 87A 3.682381 + 88A 3.773370 89A 3.903643 90A 4.060745 + 91A 4.091047 92A 4.129467 93A 4.281382 + 94A 4.490001 95A 4.561236 96A 4.673168 + 97A 5.155627 98A 5.169393 99A 5.503879 + 100A 5.616002 101A 6.000004 102A 6.240162 + 103A 6.300752 104A 6.332044 105A 6.390251 + 106A 6.748895 107A 6.914507 108A 6.997839 + 109A 22.052603 110A 22.744000 111A 43.673890 + + Beta Occupied: + + 1A -19.129521 2A -10.262378 3A -10.213807 + 4A -1.038276 5A -0.745174 6A -0.584549 + 7A -0.500649 8A -0.453929 9A -0.417139 + 10A -0.386024 11A -0.270368 + + Beta Virtual: + + 12A -0.147079 13A 0.020727 14A 0.057981 + 15A 0.073038 16A 0.106731 17A 0.125941 + 18A 0.169512 19A 0.200853 20A 0.205113 + 21A 0.281217 22A 0.293254 23A 0.302194 + 24A 0.363320 25A 0.395537 26A 0.415996 + 27A 0.441436 28A 0.471182 29A 0.496492 + 30A 0.496631 31A 0.595577 32A 0.613210 + 33A 0.623063 34A 0.676963 35A 0.741515 + 36A 0.852600 37A 0.862555 38A 0.886306 + 39A 0.956422 40A 1.063336 41A 1.089526 + 42A 1.129555 43A 1.221186 44A 1.329973 + 45A 1.372433 46A 1.454520 47A 1.473571 + 48A 1.504970 49A 1.577423 50A 1.597053 + 51A 1.635409 52A 1.712794 53A 1.770941 + 54A 1.792798 55A 1.805978 56A 1.911087 + 57A 1.917448 58A 2.052619 59A 2.151271 + 60A 2.193192 61A 2.269820 62A 2.294779 + 63A 2.367007 64A 2.468351 65A 2.472899 + 66A 2.532168 67A 2.567648 68A 2.669161 + 69A 2.707757 70A 2.749278 71A 2.772460 + 72A 2.777353 73A 2.949715 74A 2.975388 + 75A 3.017727 76A 3.044239 77A 3.062833 + 78A 3.103955 79A 3.160347 80A 3.177171 + 81A 3.274898 82A 3.296926 83A 3.320714 + 84A 3.410065 85A 3.415165 86A 3.498244 + 87A 3.693267 88A 3.784352 89A 3.908234 + 90A 4.070209 91A 4.113646 92A 4.131443 + 93A 4.290538 94A 4.497141 95A 4.572066 + 96A 4.682704 97A 5.180355 98A 5.193434 + 99A 5.519818 100A 5.631767 101A 6.022635 + 102A 6.248109 103A 6.333969 104A 6.339208 + 105A 6.422987 106A 6.776937 107A 6.918418 + 108A 7.009850 109A 22.064810 110A 22.742769 + 111A 43.683576 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916586832414 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7100337129538801 + One-Electron Energy = -333.5421673703372107 + Two-Electron Energy = 133.1879925003106280 + DFT Exchange-Correlation Energy = -16.5950247112514546 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391658683241644 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992283 + HONO-1 : 11 A 1.9923586 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076414 + LUNO+1 : 14 A 0.0007717 + LUNO+2 : 15 A 0.0001686 + LUNO+3 : 16 A 0.0001302 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7778 Y: -0.9550 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6827 Z: -0.2166 Total: 1.1666 + + Dipole Moment: [D] + X: -2.3407 Y: 1.7353 Z: -0.5505 Total: 2.9653 + + +*** tstop() called on meron at Sun Jul 24 14:44:36 2022 +Module time: + user time = 15.10 seconds = 0.25 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 370.60 seconds = 6.18 minutes + system time = 2.04 seconds = 0.03 minutes + total time = 373 seconds = 6.22 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:44:36 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.837201873825 1.095158603115 -0.407050521542 1.007825032230 + H -1.642305369589 -0.751837107727 -0.201717786065 1.007825032230 + H 0.596009664790 1.406561727355 -0.032987359541 1.007825032230 + + Nuclear repulsion = 63.710033712953880 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000019798427 -0.001785950633 0.000165500029 + 2 0.000254791120 0.000489307206 -0.000008833898 + 3 0.000013682352 0.000148914325 -0.000009935653 + 4 -0.000673053395 0.000683528544 -0.000175620504 + 5 0.000713059469 0.001339452518 -0.000007228987 + 6 -0.000288385959 -0.000870525398 0.000035723963 + + +*** tstop() called on meron at Sun Jul 24 14:44:39 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 373.34 seconds = 6.22 minutes + system time = 2.05 seconds = 0.03 minutes + total time = 376 seconds = 6.27 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 21 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.833095185258 1.094739858714 -0.406330723223 1.007825032230 + H -1.643783449493 -0.752235870445 -0.201925378701 1.007825032230 + H 0.593381056127 1.407379234474 -0.033499565225 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25681 B = 0.38350 C = 0.32780 [cm^-1] + Rotational constants: A = 67657.49459 B = 11497.07926 C = 9827.14630 [MHz] + Nuclear repulsion = 63.718439454194687 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5261044647E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61986330057442 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03814623406171 -4.18283e-01 5.94128e-03 DIIS + @DF-UKS iter 2: -152.90859728763411 1.29549e-01 7.87388e-03 DIIS + @DF-UKS iter 3: -153.20705881454029 -2.98462e-01 2.49328e-03 DIIS + @DF-UKS iter 4: -153.23806901739232 -3.10102e-02 4.06702e-04 DIIS + @DF-UKS iter 5: -153.23906458963347 -9.95572e-04 8.83682e-05 DIIS + @DF-UKS iter 6: -153.23914088565419 -7.62960e-05 3.72304e-05 DIIS + @DF-UKS iter 7: -153.23915992729442 -1.90416e-05 2.28831e-05 DIIS + @DF-UKS iter 8: -153.23916632365186 -6.39636e-06 7.09278e-06 DIIS + @DF-UKS iter 9: -153.23916715657489 -8.32923e-07 2.03701e-06 DIIS + @DF-UKS iter 10: -153.23916728021888 -1.23644e-07 6.31577e-07 DIIS + @DF-UKS iter 11: -153.23916728884697 -8.62809e-09 1.03601e-07 DIIS + @DF-UKS iter 12: -153.23916728900167 -1.54699e-10 3.08572e-08 DIIS + @DF-UKS iter 13: -153.23916728901321 -1.15392e-11 9.51750e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.768959287E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676895929E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139010 2A -10.260142 3A -10.224658 + 4A -1.055401 5A -0.772727 6A -0.591906 + 7A -0.507396 8A -0.462519 9A -0.425755 + 10A -0.423526 11A -0.279979 12A -0.279438 + + Alpha Virtual: + + 13A -0.009189 14A 0.055198 15A 0.070071 + 16A 0.105451 17A 0.124520 18A 0.169238 + 19A 0.190667 20A 0.192300 21A 0.264657 + 22A 0.285094 23A 0.300794 24A 0.360852 + 25A 0.392171 26A 0.407363 27A 0.436147 + 28A 0.467027 29A 0.475966 30A 0.493675 + 31A 0.577575 32A 0.610414 33A 0.618935 + 34A 0.657556 35A 0.733404 36A 0.843142 + 37A 0.855898 38A 0.881551 39A 0.948852 + 40A 1.047482 41A 1.087387 42A 1.116961 + 43A 1.217209 44A 1.321218 45A 1.351255 + 46A 1.430615 47A 1.466100 48A 1.497188 + 49A 1.569107 50A 1.591497 51A 1.622549 + 52A 1.709214 53A 1.758106 54A 1.776553 + 55A 1.801718 56A 1.903209 57A 1.906632 + 58A 2.047734 59A 2.142416 60A 2.187433 + 61A 2.257667 62A 2.285848 63A 2.362120 + 64A 2.450318 65A 2.467486 66A 2.517259 + 67A 2.563140 68A 2.638577 69A 2.702412 + 70A 2.733834 71A 2.755966 72A 2.768576 + 73A 2.945281 74A 2.959669 75A 2.986864 + 76A 3.041437 77A 3.049206 78A 3.094252 + 79A 3.147646 80A 3.153954 81A 3.258487 + 82A 3.268004 83A 3.317143 84A 3.399875 + 85A 3.400691 86A 3.491754 87A 3.681788 + 88A 3.776145 89A 3.902760 90A 4.060239 + 91A 4.091126 92A 4.130328 93A 4.283164 + 94A 4.488546 95A 4.561176 96A 4.675914 + 97A 5.155613 98A 5.169249 99A 5.504114 + 100A 5.616293 101A 5.999969 102A 6.240376 + 103A 6.300708 104A 6.332218 105A 6.389950 + 106A 6.748891 107A 6.914639 108A 6.997894 + 109A 22.055249 110A 22.744491 111A 43.674351 + + Beta Occupied: + + 1A -19.129538 2A -10.262327 3A -10.213584 + 4A -1.038249 5A -0.745368 6A -0.584546 + 7A -0.500861 8A -0.453867 9A -0.417311 + 10A -0.386009 11A -0.270373 + + Beta Virtual: + + 12A -0.147086 13A 0.020734 14A 0.058117 + 15A 0.073029 16A 0.106914 17A 0.125848 + 18A 0.169500 19A 0.201126 20A 0.205111 + 21A 0.281242 22A 0.293323 23A 0.302094 + 24A 0.363417 25A 0.396076 26A 0.416239 + 27A 0.441023 28A 0.471305 29A 0.496465 + 30A 0.496517 31A 0.595571 32A 0.613593 + 33A 0.623119 34A 0.676998 35A 0.741808 + 36A 0.852593 37A 0.862900 38A 0.886293 + 39A 0.956028 40A 1.063372 41A 1.089508 + 42A 1.129154 43A 1.221273 44A 1.329980 + 45A 1.372544 46A 1.454510 47A 1.473609 + 48A 1.504460 49A 1.577628 50A 1.596977 + 51A 1.635724 52A 1.713586 53A 1.770553 + 54A 1.794278 55A 1.806276 56A 1.911051 + 57A 1.916770 58A 2.053173 59A 2.152120 + 60A 2.193085 61A 2.270648 62A 2.294618 + 63A 2.367254 64A 2.469900 65A 2.472741 + 66A 2.531899 67A 2.567123 68A 2.669565 + 69A 2.708644 70A 2.749788 71A 2.773289 + 72A 2.777000 73A 2.949584 74A 2.976511 + 75A 3.018221 76A 3.045906 77A 3.062972 + 78A 3.103783 79A 3.161029 80A 3.176591 + 81A 3.274320 82A 3.297058 83A 3.320080 + 84A 3.410760 85A 3.416110 86A 3.499076 + 87A 3.692661 88A 3.787004 89A 3.907352 + 90A 4.069682 91A 4.113717 92A 4.132262 + 93A 4.292429 94A 4.495696 95A 4.572003 + 96A 4.685431 97A 5.180343 98A 5.193291 + 99A 5.520053 100A 5.632055 101A 6.022603 + 102A 6.248319 103A 6.333929 104A 6.339468 + 105A 6.422620 106A 6.776937 107A 6.918548 + 108A 7.009905 109A 22.067444 110A 22.743266 + 111A 43.684038 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916728901321 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7184394541946872 + One-Electron Energy = -333.5581119428666170 + Two-Electron Energy = 133.1961505999789210 + DFT Exchange-Correlation Energy = -16.5956454003202225 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391672890132099 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992297 + HONO-1 : 11 A 1.9923588 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076412 + LUNO+1 : 14 A 0.0007703 + LUNO+2 : 15 A 0.0001678 + LUNO+3 : 16 A 0.0001300 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7777 Y: -0.9547 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9209 Y: 0.6830 Z: -0.2166 Total: 1.1668 + + Dipole Moment: [D] + X: -2.3408 Y: 1.7359 Z: -0.5505 Total: 2.9658 + + +*** tstop() called on meron at Sun Jul 24 14:44:54 2022 +Module time: + user time = 14.98 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 388.32 seconds = 6.47 minutes + system time = 2.12 seconds = 0.04 minutes + total time = 391 seconds = 6.52 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:44:54 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.833095185258 1.094739858714 -0.406330723223 1.007825032230 + H -1.643783449493 -0.752235870445 -0.201925378701 1.007825032230 + H 0.593381056127 1.407379234474 -0.033499565225 1.007825032230 + + Nuclear repulsion = 63.718439454194687 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2544 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000945885985 0.000128462453 -0.000167308821 + 2 0.000625434813 0.000863982139 0.000017495155 + 3 -0.000131271971 -0.000086893179 -0.000011867666 + 4 0.000665381970 -0.000728182375 0.000178424460 + 5 0.000435753692 0.000705448319 0.000006215925 + 6 -0.000649109236 -0.000878095223 -0.000023352348 + + +*** tstop() called on meron at Sun Jul 24 14:44:57 2022 +Module time: + user time = 2.77 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 391.09 seconds = 6.52 minutes + system time = 2.13 seconds = 0.04 minutes + total time = 394 seconds = 6.57 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 22 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.093027268657 -0.406510565113 1.007825032230 + H -1.643601284508 -0.750486813220 -0.202059048776 1.007825032230 + H 0.595252235425 1.407342767307 -0.033186053260 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25815 B = 0.38344 C = 0.32778 [cm^-1] + Rotational constants: A = 67697.56940 B = 11495.16941 C = 9826.59573 [MHz] + Nuclear repulsion = 63.720768196472754 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 110 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5254561289E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61991724599932 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03811925306002 -4.18202e-01 5.94229e-03 DIIS + @DF-UKS iter 2: -152.90880935237141 1.29310e-01 7.87196e-03 DIIS + @DF-UKS iter 3: -153.20707184311675 -2.98262e-01 2.49284e-03 DIIS + @DF-UKS iter 4: -153.23806661049738 -3.09948e-02 4.06552e-04 DIIS + @DF-UKS iter 5: -153.23906140358690 -9.94793e-04 8.82855e-05 DIIS + @DF-UKS iter 6: -153.23913758592104 -7.61823e-05 3.72505e-05 DIIS + @DF-UKS iter 7: -153.23915662180107 -1.90359e-05 2.28979e-05 DIIS + @DF-UKS iter 8: -153.23916303874520 -6.41694e-06 7.08497e-06 DIIS + @DF-UKS iter 9: -153.23916387204449 -8.33299e-07 2.03512e-06 DIIS + @DF-UKS iter 10: -153.23916399552300 -1.23479e-07 6.31066e-07 DIIS + @DF-UKS iter 11: -153.23916400412764 -8.60464e-09 1.03497e-07 DIIS + @DF-UKS iter 12: -153.23916400428132 -1.53676e-10 3.08770e-08 DIIS + @DF-UKS iter 13: -153.23916400429249 -1.11697e-11 9.50534e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.768654742E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676865474E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139001 2A -10.260236 3A -10.224528 + 4A -1.055415 5A -0.772760 6A -0.592017 + 7A -0.507431 8A -0.462678 9A -0.425761 + 10A -0.423505 11A -0.279967 12A -0.279452 + + Alpha Virtual: + + 13A -0.009203 14A 0.055325 15A 0.070128 + 16A 0.105489 17A 0.124579 18A 0.169375 + 19A 0.190675 20A 0.192152 21A 0.264641 + 22A 0.284889 23A 0.300853 24A 0.360784 + 25A 0.392057 26A 0.407409 27A 0.436530 + 28A 0.467341 29A 0.475994 30A 0.493853 + 31A 0.577608 32A 0.610210 33A 0.618915 + 34A 0.657475 35A 0.733198 36A 0.843179 + 37A 0.855770 38A 0.881461 39A 0.949556 + 40A 1.047400 41A 1.087258 42A 1.117303 + 43A 1.217308 44A 1.321163 45A 1.351279 + 46A 1.430613 47A 1.466057 48A 1.497252 + 49A 1.568779 50A 1.591392 51A 1.622571 + 52A 1.708649 53A 1.759136 54A 1.776517 + 55A 1.801709 56A 1.903483 57A 1.906911 + 58A 2.047272 59A 2.141897 60A 2.187419 + 61A 2.256929 62A 2.286359 63A 2.363067 + 64A 2.450402 65A 2.467521 66A 2.518149 + 67A 2.563738 68A 2.638531 69A 2.702033 + 70A 2.733778 71A 2.755878 72A 2.767571 + 73A 2.945520 74A 2.959177 75A 2.987049 + 76A 3.041099 77A 3.049072 78A 3.094838 + 79A 3.147346 80A 3.154596 81A 3.258492 + 82A 3.267929 83A 3.317649 84A 3.399724 + 85A 3.400871 86A 3.491195 87A 3.682698 + 88A 3.775296 89A 3.903107 90A 4.064514 + 91A 4.091018 92A 4.129579 93A 4.282531 + 94A 4.490091 95A 4.561121 96A 4.676223 + 97A 5.155615 98A 5.169350 99A 5.503958 + 100A 5.616083 101A 6.000009 102A 6.240325 + 103A 6.300742 104A 6.332164 105A 6.390100 + 106A 6.748896 107A 6.914642 108A 6.997905 + 109A 22.057824 110A 22.743707 111A 43.674115 + + Beta Occupied: + + 1A -19.129531 2A -10.262422 3A -10.213454 + 4A -1.038265 5A -0.745378 6A -0.584666 + 7A -0.500918 8A -0.454015 9A -0.417285 + 10A -0.386021 11A -0.270365 + + Beta Virtual: + + 12A -0.147096 13A 0.020713 14A 0.058217 + 15A 0.073085 16A 0.106956 17A 0.125904 + 18A 0.169642 19A 0.200959 20A 0.205114 + 21A 0.281228 22A 0.293140 23A 0.302161 + 24A 0.363335 25A 0.395985 26A 0.416149 + 27A 0.441542 28A 0.471634 29A 0.496489 + 30A 0.496682 31A 0.595603 32A 0.613397 + 33A 0.623082 34A 0.676932 35A 0.741593 + 36A 0.852628 37A 0.862746 38A 0.886236 + 39A 0.956745 40A 1.063289 41A 1.089388 + 42A 1.129521 43A 1.221323 44A 1.329931 + 45A 1.372511 46A 1.454576 47A 1.473601 + 48A 1.504498 49A 1.577199 50A 1.596952 + 51A 1.635800 52A 1.713014 53A 1.771395 + 54A 1.794388 55A 1.806289 56A 1.911308 + 57A 1.917053 58A 2.052721 59A 2.151594 + 60A 2.193090 61A 2.269921 62A 2.295172 + 63A 2.368111 64A 2.469951 65A 2.472824 + 66A 2.532695 67A 2.567883 68A 2.669511 + 69A 2.708457 70A 2.749511 71A 2.772285 + 72A 2.776971 73A 2.949850 74A 2.976027 + 75A 3.018210 76A 3.045564 77A 3.062899 + 78A 3.104341 79A 3.160703 80A 3.177256 + 81A 3.274331 82A 3.297000 83A 3.320633 + 84A 3.410622 85A 3.416295 86A 3.498430 + 87A 3.693597 88A 3.786163 89A 3.907726 + 90A 4.073935 91A 4.113610 92A 4.131537 + 93A 4.291764 94A 4.497219 95A 4.571950 + 96A 4.685792 97A 5.180342 98A 5.193387 + 99A 5.519895 100A 5.631848 101A 6.022639 + 102A 6.248267 103A 6.333958 104A 6.339351 + 105A 6.422820 106A 6.776936 107A 6.918551 + 108A 7.009915 109A 22.070006 110A 22.742491 + 111A 43.683801 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916400429249 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7207681964727541 + One-Electron Energy = -333.5619442862158053 + Two-Electron Energy = 133.1979934655810780 + DFT Exchange-Correlation Energy = -16.5959813801305494 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391640042925189 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992306 + HONO-1 : 11 A 1.9923588 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076412 + LUNO+1 : 14 A 0.0007694 + LUNO+2 : 15 A 0.0001676 + LUNO+3 : 16 A 0.0001298 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7773 Y: -0.9551 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9214 Y: 0.6826 Z: -0.2166 Total: 1.1670 + + Dipole Moment: [D] + X: -2.3419 Y: 1.7351 Z: -0.5507 Total: 2.9662 + + +*** tstop() called on meron at Sun Jul 24 14:45:12 2022 +Module time: + user time = 14.97 seconds = 0.25 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 406.06 seconds = 6.77 minutes + system time = 2.21 seconds = 0.04 minutes + total time = 409 seconds = 6.82 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:45:12 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.093027268657 -0.406510565113 1.007825032230 + H -1.643601284508 -0.750486813220 -0.202059048776 1.007825032230 + H 0.595252235425 1.407342767307 -0.033186053260 1.007825032230 + + Nuclear repulsion = 63.720768196472754 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2546 + Max Points = 256 + Max Functions = 110 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.001201476788 -0.000745528258 -0.000127783915 + 2 0.000290984556 0.000438801268 0.000001892963 + 3 -0.000035068500 0.000025352382 -0.000006439355 + 4 0.000489316901 -0.000982681686 0.000173092088 + 5 0.000754088268 0.001858560824 -0.000049063598 + 6 -0.000297516271 -0.000589781893 0.000007912614 + + +*** tstop() called on meron at Sun Jul 24 14:45:14 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 408.80 seconds = 6.81 minutes + system time = 2.22 seconds = 0.04 minutes + total time = 411 seconds = 6.85 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 23 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.096871193172 -0.406870679652 1.007825032230 + H -1.642487534575 -0.753586164951 -0.201584115990 1.007825032230 + H 0.594138485492 1.406598194522 -0.033300871506 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25628 B = 0.38344 C = 0.32774 [cm^-1] + Rotational constants: A = 67641.71839 B = 11495.17141 C = 9825.41959 [MHz] + Nuclear repulsion = 63.707715057373321 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5253809718E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61938623938698 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03813783549151 -4.18752e-01 5.94038e-03 DIIS + @DF-UKS iter 2: -152.90722253604739 1.30915e-01 7.88868e-03 DIIS + @DF-UKS iter 3: -153.20696336218356 -2.99741e-01 2.49622e-03 DIIS + @DF-UKS iter 4: -153.23806320669757 -3.10998e-02 4.07599e-04 DIIS + @DF-UKS iter 5: -153.23906340293749 -1.00020e-03 8.87505e-05 DIIS + @DF-UKS iter 6: -153.23914017353661 -7.67706e-05 3.74084e-05 DIIS + @DF-UKS iter 7: -153.23915930209907 -1.91286e-05 2.29694e-05 DIIS + @DF-UKS iter 8: -153.23916574932898 -6.44723e-06 7.09509e-06 DIIS + @DF-UKS iter 9: -153.23916658412412 -8.34795e-07 2.04368e-06 DIIS + @DF-UKS iter 10: -153.23916670846344 -1.24339e-07 6.34238e-07 DIIS + @DF-UKS iter 11: -153.23916671716810 -8.70466e-09 1.04150e-07 DIIS + @DF-UKS iter 12: -153.23916671732542 -1.57314e-10 3.10227e-08 DIIS + @DF-UKS iter 13: -153.23916671733716 -1.17382e-11 9.58458e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769741723E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676974172E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139001 2A -10.260098 3A -10.225016 + 4A -1.055411 5A -0.772515 6A -0.591787 + 7A -0.507136 8A -0.462441 9A -0.425761 + 10A -0.423369 11A -0.279980 12A -0.279432 + + Alpha Virtual: + + 13A -0.009180 14A 0.054877 15A 0.070058 + 16A 0.105221 17A 0.124560 18A 0.169111 + 19A 0.190654 20A 0.192206 21A 0.264647 + 22A 0.285185 23A 0.300839 24A 0.360813 + 25A 0.391597 26A 0.407243 27A 0.436184 + 28A 0.466623 29A 0.475968 30A 0.493617 + 31A 0.577553 32A 0.610218 33A 0.618913 + 34A 0.657589 35A 0.733321 36A 0.843124 + 37A 0.855698 38A 0.881629 39A 0.948514 + 40A 1.047525 41A 1.087524 42A 1.116996 + 43A 1.217077 44A 1.321285 45A 1.351119 + 46A 1.430619 47A 1.466046 48A 1.497671 + 49A 1.569304 50A 1.591605 51A 1.622264 + 52A 1.709008 53A 1.757508 54A 1.775063 + 55A 1.801427 56A 1.902962 57A 1.907020 + 58A 2.047646 59A 2.142106 60A 2.187526 + 61A 2.257605 62A 2.285510 63A 2.360956 + 64A 2.450393 65A 2.465921 66A 2.516612 + 67A 2.563066 68A 2.638201 69A 2.701654 + 70A 2.733784 71A 2.756443 72A 2.768689 + 73A 2.945142 74A 2.958693 75A 2.986391 + 76A 3.040127 77A 3.049273 78A 3.093819 + 79A 3.147264 80A 3.153826 81A 3.259021 + 82A 3.267911 83A 3.317239 84A 3.399330 + 85A 3.399669 86A 3.491564 87A 3.681478 + 88A 3.774210 89A 3.903297 90A 4.056504 + 91A 4.091154 92A 4.130216 93A 4.282021 + 94A 4.488441 95A 4.561293 96A 4.672857 + 97A 5.155625 98A 5.169292 99A 5.504036 + 100A 5.616214 101A 5.999964 102A 6.240213 + 103A 6.300718 104A 6.332097 105A 6.390100 + 106A 6.748890 107A 6.914503 108A 6.997828 + 109A 22.050039 110A 22.744793 111A 43.674126 + + Beta Occupied: + + 1A -19.129528 2A -10.262282 3A -10.213936 + 4A -1.038259 5A -0.745164 6A -0.584431 + 7A -0.500591 8A -0.453781 9A -0.417164 + 10A -0.386013 11A -0.270377 + + Beta Virtual: + + 12A -0.147069 13A 0.020748 14A 0.057880 + 15A 0.072982 16A 0.106689 17A 0.125885 + 18A 0.169371 19A 0.201020 20A 0.205110 + 21A 0.281231 22A 0.293437 23A 0.302128 + 24A 0.363402 25A 0.395629 26A 0.416079 + 27A 0.440917 28A 0.470865 29A 0.496459 + 30A 0.496472 31A 0.595545 32A 0.613411 + 33A 0.623094 34A 0.677029 35A 0.741730 + 36A 0.852565 37A 0.862707 38A 0.886363 + 39A 0.955706 40A 1.063419 41A 1.089646 + 42A 1.129191 43A 1.221136 44A 1.330023 + 45A 1.372466 46A 1.454453 47A 1.473580 + 48A 1.504931 49A 1.577854 50A 1.597082 + 51A 1.635328 52A 1.713367 53A 1.770074 + 54A 1.792726 55A 1.805957 56A 1.910825 + 57A 1.917165 58A 2.053073 59A 2.151791 + 60A 2.193187 61A 2.270542 62A 2.294210 + 63A 2.366163 64A 2.468309 65A 2.472815 + 66A 2.531364 67A 2.566927 68A 2.669213 + 69A 2.707959 70A 2.749550 71A 2.773451 + 72A 2.777381 73A 2.949447 74A 2.975883 + 75A 3.017730 76A 3.044575 77A 3.062901 + 78A 3.103395 79A 3.160671 80A 3.176500 + 81A 3.274895 82A 3.296990 83A 3.320161 + 84A 3.410188 85A 3.414986 86A 3.498897 + 87A 3.692339 88A 3.785184 89A 3.907861 + 90A 4.065988 91A 4.113752 92A 4.132169 + 93A 4.291209 94A 4.495601 95A 4.572122 + 96A 4.682341 97A 5.180355 98A 5.193338 + 99A 5.519976 100A 5.631977 101A 6.022598 + 102A 6.248160 103A 6.333940 104A 6.339323 + 105A 6.422787 106A 6.776938 107A 6.918414 + 108A 7.009840 109A 22.062258 110A 22.743553 + 111A 43.683813 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23916671733716 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7077150573733206 + One-Electron Energy = -333.5383483368301540 + Two-Electron Energy = 133.1861565073342319 + DFT Exchange-Correlation Energy = -16.5946899452145686 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391667173371843 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992274 + HONO-1 : 11 A 1.9923586 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076414 + LUNO+1 : 14 A 0.0007726 + LUNO+2 : 15 A 0.0001689 + LUNO+3 : 16 A 0.0001305 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7782 Y: -0.9547 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9205 Y: 0.6830 Z: -0.2165 Total: 1.1665 + + Dipole Moment: [D] + X: -2.3396 Y: 1.7361 Z: -0.5504 Total: 2.9649 + + +*** tstop() called on meron at Sun Jul 24 14:45:30 2022 +Module time: + user time = 15.22 seconds = 0.25 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 424.03 seconds = 7.07 minutes + system time = 2.30 seconds = 0.04 minutes + total time = 427 seconds = 7.12 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:45:30 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.096871193172 -0.406870679652 1.007825032230 + H -1.642487534575 -0.753586164951 -0.201584115990 1.007825032230 + H 0.594138485492 1.406598194522 -0.033300871506 1.007825032230 + + Nuclear repulsion = 63.707715057373321 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 0.000229178903 -0.000915610887 0.000125221287 + 2 0.000590229311 0.000915888758 0.000006800703 + 3 -0.000082365478 0.000036405445 -0.000015313585 + 4 -0.000493450590 0.000937642659 -0.000169665728 + 5 0.000397220047 0.000190610055 0.000048064015 + 6 -0.000640541891 -0.001160209894 0.000004494164 + + +*** tstop() called on meron at Sun Jul 24 14:45:33 2022 +Module time: + user time = 2.80 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 426.83 seconds = 7.11 minutes + system time = 2.31 seconds = 0.04 minutes + total time = 430 seconds = 7.17 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 24 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.644383622898 -0.753328583461 -0.201922470821 1.007825032230 + H 0.596034573815 1.408262575290 -0.033142573945 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.25438 B = 0.38342 C = 0.32769 [cm^-1] + Rotational constants: A = 67584.71937 B = 11494.56526 C = 9823.77333 [MHz] + Nuclear repulsion = 63.700240113425679 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5253161668E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.61897491195808 -1.52619e+02 0.00000e+00 + @DF-UKS iter 1: -153.03808126554506 -4.19106e-01 5.94200e-03 DIIS + @DF-UKS iter 2: -152.90668466931930 1.31397e-01 7.89548e-03 DIIS + @DF-UKS iter 3: -153.20693035353719 -3.00246e-01 2.49755e-03 DIIS + @DF-UKS iter 4: -153.23806782199219 -3.11375e-02 4.07676e-04 DIIS + @DF-UKS iter 5: -153.23906849700904 -1.00068e-03 8.88731e-05 DIIS + @DF-UKS iter 6: -153.23914541009603 -7.69131e-05 3.74860e-05 DIIS + @DF-UKS iter 7: -153.23916459422657 -1.91841e-05 2.30098e-05 DIIS + @DF-UKS iter 8: -153.23917107991232 -6.48569e-06 7.10125e-06 DIIS + @DF-UKS iter 9: -153.23917191833954 -8.38427e-07 2.04420e-06 DIIS + @DF-UKS iter 10: -153.23917204265786 -1.24318e-07 6.33306e-07 DIIS + @DF-UKS iter 11: -153.23917205133466 -8.67681e-09 1.04060e-07 DIIS + @DF-UKS iter 12: -153.23917205149090 -1.56234e-10 3.10369e-08 DIIS + @DF-UKS iter 13: -153.23917205150269 -1.17950e-11 9.58891e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769285912E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676928591E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.139034 2A -10.260354 3A -10.224981 + 4A -1.055436 5A -0.772534 6A -0.591550 + 7A -0.507230 8A -0.462488 9A -0.425781 + 10A -0.423265 11A -0.279974 12A -0.279462 + + Alpha Virtual: + + 13A -0.009192 14A 0.055043 15A 0.069738 + 16A 0.105259 17A 0.124551 18A 0.169205 + 19A 0.190650 20A 0.192150 21A 0.264613 + 22A 0.284934 23A 0.300802 24A 0.360818 + 25A 0.391749 26A 0.406764 27A 0.435958 + 28A 0.466944 29A 0.475981 30A 0.493680 + 31A 0.577604 32A 0.609833 33A 0.618826 + 34A 0.657502 35A 0.732874 36A 0.843159 + 37A 0.855664 38A 0.881551 39A 0.949257 + 40A 1.047431 41A 1.087362 42A 1.117119 + 43A 1.217177 44A 1.321366 45A 1.351108 + 46A 1.430365 47A 1.466452 48A 1.497365 + 49A 1.569180 50A 1.591443 51A 1.622228 + 52A 1.708396 53A 1.757449 54A 1.775724 + 55A 1.801492 56A 1.902841 57A 1.906662 + 58A 2.047392 59A 2.140784 60A 2.187545 + 61A 2.256682 62A 2.285623 63A 2.360997 + 64A 2.450392 65A 2.466108 66A 2.516984 + 67A 2.562508 68A 2.638236 69A 2.701621 + 70A 2.733551 71A 2.756561 72A 2.766536 + 73A 2.945192 74A 2.958187 75A 2.986850 + 76A 3.040128 77A 3.049137 78A 3.094145 + 79A 3.147182 80A 3.152691 81A 3.258119 + 82A 3.267842 83A 3.317566 84A 3.398725 + 85A 3.399913 86A 3.489946 87A 3.682010 + 88A 3.774222 89A 3.902495 90A 4.059973 + 91A 4.091045 92A 4.128805 93A 4.281690 + 94A 4.486412 95A 4.561274 96A 4.673104 + 97A 5.155561 98A 5.169261 99A 5.503830 + 100A 5.615644 101A 5.999957 102A 6.240134 + 103A 6.300721 104A 6.331719 105A 6.389893 + 106A 6.748849 107A 6.914394 108A 6.997827 + 109A 22.051545 110A 22.741105 111A 43.673803 + + Beta Occupied: + + 1A -19.129563 2A -10.262539 3A -10.213900 + 4A -1.038287 5A -0.745159 6A -0.584182 + 7A -0.500718 8A -0.453815 9A -0.417070 + 10A -0.386038 11A -0.270376 + + Beta Virtual: + + 12A -0.147094 13A 0.020730 14A 0.057986 + 15A 0.072701 16A 0.106730 17A 0.125877 + 18A 0.169470 19A 0.200953 20A 0.205101 + 21A 0.281203 22A 0.293169 23A 0.302119 + 24A 0.363386 25A 0.395624 26A 0.415649 + 27A 0.440801 28A 0.471223 29A 0.496473 + 30A 0.496530 31A 0.595600 32A 0.613033 + 33A 0.622968 34A 0.676947 35A 0.741298 + 36A 0.852604 37A 0.862656 38A 0.886316 + 39A 0.956437 40A 1.063322 41A 1.089490 + 42A 1.129336 43A 1.221198 44A 1.330138 + 45A 1.372377 46A 1.454266 47A 1.473995 + 48A 1.504633 49A 1.577654 50A 1.596926 + 51A 1.635357 52A 1.712757 53A 1.769839 + 54A 1.793507 55A 1.806051 56A 1.910670 + 57A 1.916806 58A 2.052832 59A 2.150481 + 60A 2.193204 61A 2.269664 62A 2.294331 + 63A 2.366106 64A 2.468558 65A 2.472821 + 66A 2.531650 67A 2.566440 68A 2.669244 + 69A 2.708059 70A 2.749357 71A 2.771176 + 72A 2.777572 73A 2.949520 74A 2.975136 + 75A 3.018237 76A 3.044551 77A 3.062805 + 78A 3.103650 79A 3.160541 80A 3.175370 + 81A 3.273993 82A 3.296905 83A 3.320520 + 84A 3.409711 85A 3.415309 86A 3.497217 + 87A 3.692886 88A 3.785126 89A 3.907083 + 90A 4.069454 91A 4.113646 92A 4.130779 + 93A 4.290897 94A 4.493528 95A 4.572109 + 96A 4.682634 97A 5.180287 98A 5.193301 + 99A 5.519768 100A 5.631402 101A 6.022585 + 102A 6.248088 103A 6.333937 104A 6.338830 + 105A 6.422689 106A 6.776890 107A 6.918305 + 108A 7.009835 109A 22.063752 110A 22.739876 + 111A 43.683488 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23917205150269 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7002401134256786 + One-Electron Energy = -333.5234069852065204 + Two-Electron Energy = 133.1783089038862613 + DFT Exchange-Correlation Energy = -16.5943140836081540 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391720515026918 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992279 + HONO-1 : 11 A 1.9923602 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076398 + LUNO+1 : 14 A 0.0007721 + LUNO+2 : 15 A 0.0001688 + LUNO+3 : 16 A 0.0001303 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7776 Y: -0.9556 Z: 0.3841 + + Dipole Moment: [e a0] + X: -0.9211 Y: 0.6821 Z: -0.2165 Total: 1.1664 + + Dipole Moment: [D] + X: -2.3412 Y: 1.7337 Z: -0.5504 Total: 2.9647 + + +*** tstop() called on meron at Sun Jul 24 14:45:48 2022 +Module time: + user time = 15.05 seconds = 0.25 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 15 seconds = 0.25 minutes +Total time: + user time = 441.88 seconds = 7.36 minutes + system time = 2.37 seconds = 0.04 minutes + total time = 445 seconds = 7.42 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:45:48 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.644383622898 -0.753328583461 -0.201922470821 1.007825032230 + H 0.596034573815 1.408262575290 -0.033142573945 1.007825032230 + + Nuclear repulsion = 63.700240113425679 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2548 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 0.000019494719 0.000082998154 -0.000003083481 + 2 -0.000047469549 0.000003421334 -0.000013417660 + 3 0.000004767944 -0.000023864937 0.000004773578 + 4 -0.000007761997 -0.000029603231 0.000001433348 + 5 0.000016991236 -0.000032056025 0.000005917549 + 6 0.000014311553 0.000003821798 0.000003988936 + + +*** tstop() called on meron at Sun Jul 24 14:45:50 2022 +Module time: + user time = 2.74 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes +Total time: + user time = 444.62 seconds = 7.41 minutes + system time = 2.38 seconds = 0.04 minutes + total time = 447 seconds = 7.45 minutes + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // Loading displacement 25 of 25 // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= + + Name: DEF2-TZVP + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 123 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 3 entry O line 189 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + atoms 4-6 entry H line 15 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + UKS Reference + 1 Threads, 13351 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.641705196185 -0.750744394710 -0.201720693945 1.007825032230 + H 0.593356147102 1.405678386539 -0.033344350821 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.26006 B = 0.38346 C = 0.32783 [cm^-1] + Rotational constants: A = 67754.75252 B = 11495.77581 C = 9828.24293 [MHz] + Nuclear repulsion = 63.728260293647558 + + Charge = 0 + Multiplicity = 2 + Electrons = 23 + Nalpha = 12 + Nbeta = 11 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + => Loading Basis Set <= + + Name: (DEF2-TZVP AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 203 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 3 entry O line 323 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + atoms 4-6 entry H line 23 file /home/kfir4444/psi4conda/envs/arc_env/share/psi4/basis/def2-tzvp-jkfit.gbs + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + A 111 111 0 0 0 0 + ------------------------------------------------------- + Total 111 111 12 11 11 1 + ------------------------------------------------------- + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.029 GiB; user supplied 8.884 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Memory [MiB]: 9097 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.2922 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 100.0% of DFT collocation blocks in 0.895 [GiB]. + + Minimum eigenvalue in the overlap matrix is 3.5255142923E-04. + Using Symmetric Orthogonalization. + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-UKS iter SAD: -152.62032772860488 -1.52620e+02 0.00000e+00 + @DF-UKS iter 1: -153.03817511030195 -4.17847e-01 5.94067e-03 DIIS + @DF-UKS iter 2: -152.90934752856282 1.28828e-01 7.86512e-03 DIIS + @DF-UKS iter 3: -153.20710465801329 -2.97757e-01 2.49147e-03 DIIS + @DF-UKS iter 4: -153.23806079686125 -3.09561e-02 4.06479e-04 DIIS + @DF-UKS iter 5: -153.23905512777316 -9.94331e-04 8.81625e-05 DIIS + @DF-UKS iter 6: -153.23913116745643 -7.60397e-05 3.71737e-05 DIIS + @DF-UKS iter 7: -153.23915014810530 -1.89806e-05 2.28576e-05 DIIS + @DF-UKS iter 8: -153.23915652703204 -6.37893e-06 7.07871e-06 DIIS + @DF-UKS iter 9: -153.23915735671295 -8.29681e-07 2.03459e-06 DIIS + @DF-UKS iter 10: -153.23915748021113 -1.23498e-07 6.31984e-07 DIIS + @DF-UKS iter 11: -153.23915748884380 -8.63267e-09 1.03582e-07 DIIS + @DF-UKS iter 12: -153.23915748899876 -1.54955e-10 3.08622e-08 DIIS + @DF-UKS iter 13: -153.23915748900959 -1.08287e-11 9.50231e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + @Spin Contamination Metric: 1.769110226E-02 + @S^2 Expected: 7.500000000E-01 + @S^2 Observed: 7.676911023E-01 + @S Expected: 5.000000000E-01 + @S Observed: 5.000000000E-01 + + Orbital Energies [Eh] + --------------------- + + Alpha Occupied: + + 1A -19.138968 2A -10.259980 3A -10.224564 + 4A -1.055390 5A -0.772740 6A -0.592254 + 7A -0.507337 8A -0.462631 9A -0.425741 + 10A -0.423609 11A -0.279973 12A -0.279422 + + Alpha Virtual: + + 13A -0.009191 14A 0.055161 15A 0.070446 + 16A 0.105450 17A 0.124588 18A 0.169280 + 19A 0.190679 20A 0.192207 21A 0.264674 + 22A 0.285138 23A 0.300892 24A 0.360779 + 25A 0.391904 26A 0.407899 27A 0.436752 + 28A 0.467012 29A 0.475982 30A 0.493792 + 31A 0.577556 32A 0.610590 33A 0.619009 + 34A 0.657562 35A 0.733648 36A 0.843144 + 37A 0.855805 38A 0.881539 39A 0.948814 + 40A 1.047494 41A 1.087420 42A 1.117179 + 43A 1.217207 44A 1.321081 45A 1.351291 + 46A 1.430868 47A 1.465650 48A 1.497558 + 49A 1.568904 50A 1.591545 51A 1.622612 + 52A 1.709263 53A 1.759241 54A 1.775801 + 55A 1.801648 56A 1.903609 57A 1.907268 + 58A 2.047527 59A 2.143224 60A 2.187399 + 61A 2.257854 62A 2.286261 63A 2.363017 + 64A 2.450405 65A 2.467318 66A 2.517784 + 67A 2.564284 68A 2.638499 69A 2.702061 + 70A 2.734002 71A 2.755758 72A 2.769757 + 73A 2.945469 74A 2.959690 75A 2.986583 + 76A 3.041101 77A 3.049211 78A 3.094506 + 79A 3.147429 80A 3.155740 81A 3.259394 + 82A 3.267995 83A 3.317322 84A 3.400330 + 85A 3.400624 86A 3.492835 87A 3.682158 + 88A 3.775293 89A 3.903892 90A 4.061022 + 91A 4.091127 92A 4.130985 93A 4.282859 + 94A 4.492167 95A 4.561139 96A 4.675972 + 97A 5.155679 98A 5.169382 99A 5.504164 + 100A 5.616654 101A 6.000016 102A 6.240404 + 103A 6.300738 104A 6.332540 105A 6.390312 + 106A 6.748937 107A 6.914753 108A 6.997906 + 109A 22.056316 110A 22.747404 111A 43.674440 + + Beta Occupied: + + 1A -19.129496 2A -10.262165 3A -10.213490 + 4A -1.038238 5A -0.745383 6A -0.584915 + 7A -0.500791 8A -0.453982 9A -0.417379 + 10A -0.385996 11A -0.270365 + + Beta Virtual: + + 12A -0.147071 13A 0.020731 14A 0.058113 + 15A 0.073365 16A 0.106914 17A 0.125912 + 18A 0.169543 19A 0.201026 20A 0.205124 + 21A 0.281255 22A 0.293407 23A 0.302172 + 24A 0.363350 25A 0.395987 26A 0.416593 + 27A 0.441655 28A 0.471265 29A 0.496484 + 30A 0.496617 31A 0.595547 32A 0.613768 + 33A 0.623217 34A 0.677013 35A 0.742027 + 36A 0.852589 37A 0.862799 38A 0.886282 + 39A 0.956014 40A 1.063387 41A 1.089544 + 42A 1.129374 43A 1.221261 44A 1.329815 + 45A 1.372601 46A 1.454764 47A 1.473185 + 48A 1.504795 49A 1.577399 50A 1.597100 + 51A 1.635775 52A 1.713627 53A 1.771662 + 54A 1.793565 55A 1.806200 56A 1.911466 + 57A 1.917412 58A 2.052963 59A 2.152909 + 60A 2.193073 61A 2.270800 62A 2.295067 + 63A 2.368157 64A 2.469686 65A 2.472819 + 66A 2.532424 67A 2.568348 68A 2.669481 + 69A 2.708358 70A 2.749689 71A 2.774594 + 72A 2.776778 73A 2.949776 74A 2.976784 + 75A 3.017695 76A 3.045591 77A 3.062994 + 78A 3.104080 79A 3.160834 80A 3.178396 + 81A 3.275232 82A 3.297082 83A 3.320275 + 84A 3.411100 85A 3.415970 86A 3.500132 + 87A 3.693041 88A 3.786230 89A 3.908486 + 90A 4.070448 91A 4.113717 92A 4.132921 + 93A 4.292073 94A 4.499341 95A 4.571961 + 96A 4.685495 97A 5.180410 98A 5.193424 + 99A 5.520104 100A 5.632423 101A 6.022651 + 102A 6.248339 103A 6.333961 104A 6.339845 + 105A 6.422920 106A 6.776985 107A 6.918662 + 108A 7.009921 109A 22.068510 110A 22.746178 + 111A 43.684127 + + Final Occupation by Irrep: + A + DOCC [ 11 ] + SOCC [ 1 ] + + @DF-UKS Final Energy: -153.23915748900959 + + => Energetics <= + + Nuclear Repulsion Energy = 63.7282602936475584 + One-Electron Energy = -333.5769139584527920 + Two-Electron Energy = 133.2058547006457729 + DFT Exchange-Correlation Energy = -16.5963585248501282 + Empirical Dispersion Energy = 0.0000000000000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -153.2391574890095853 + + UHF NO Occupations: + HONO-2 : 10 A 1.9992301 + HONO-1 : 11 A 1.9923572 + HONO-0 : 12 A 1.0000000 + LUNO+0 : 13 A 0.0076428 + LUNO+1 : 14 A 0.0007699 + LUNO+2 : 15 A 0.0001676 + LUNO+3 : 16 A 0.0001300 + + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -2.6987 Y: 1.6377 Z: -0.6006 + + Electronic Dipole Moment: [e a0] + X: 1.7779 Y: -0.9541 Z: 0.3840 + + Dipole Moment: [e a0] + X: -0.9207 Y: 0.6836 Z: -0.2166 Total: 1.1670 + + Dipole Moment: [D] + X: -2.3403 Y: 1.7375 Z: -0.5506 Total: 2.9663 + + +*** tstop() called on meron at Sun Jul 24 14:46:06 2022 +Module time: + user time = 15.19 seconds = 0.25 minutes + system time = 0.07 seconds = 0.00 minutes + total time = 16 seconds = 0.27 minutes +Total time: + user time = 459.82 seconds = 7.66 minutes + system time = 2.45 seconds = 0.04 minutes + total time = 463 seconds = 7.72 minutes + +*** tstart() called on meron +*** at Sun Jul 24 14:46:06 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Angstrom), charge = 0, multiplicity = 2: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C -1.204502269541 0.235252500914 -0.221647102383 12.000000000000 + C 0.191201690459 0.380859850914 -0.004006402383 12.000000000000 + O 0.941903620459 -0.572489729086 0.209730377617 15.994914619570 + H -1.835148529541 1.094949230914 -0.406690622383 1.007825032230 + H -1.641705196185 -0.750744394710 -0.201720693945 1.007825032230 + H 0.593356147102 1.405678386539 -0.033344350821 1.007825032230 + + Nuclear repulsion = 63.728260293647558 + + ==> Basis Set <== + + Basis Set: DEF2-TZVP + Blend: DEF2-TZVP + Number of shells: 45 + Number of basis function: 111 + Number of Cartesian functions: 126 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 10013 + Schwarz Cutoff: 0E+00 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVP AUX) + Blend: DEF2-TZVP-JKFIT + Number of shells: 93 + Number of basis function: 281 + Number of Cartesian functions: 331 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => Composite Functional: B3LYP <= + + B3LYP Hyb-GGA Exchange-Correlation Functional + + P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) + + Deriv = 1 + GGA = TRUE + Meta = FALSE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange Functionals <= + + 0.0800 Slater exchange + 0.7200 Becke 88 + + => Exact (HF) Exchange <= + + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) + 0.8100 Lee, Yang & Parr + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 99 + Spherical Points = 590 + Total Points = 343849 + Total Blocks = 2547 + Max Points = 256 + Max Functions = 109 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 -0.000986445039 -0.001756982907 0.000002610435 + 2 0.000931113460 0.001359663412 0.000021727912 + 3 -0.000122262078 0.000085346824 -0.000026510544 + 4 -0.000002398400 -0.000008374981 0.000000332806 + 5 0.001135460149 0.002087308862 -0.000007297603 + 6 -0.000955203591 -0.001762229741 0.000008736385 + + +*** tstop() called on meron at Sun Jul 24 14:46:09 2022 +Module time: + user time = 2.82 seconds = 0.05 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 3 seconds = 0.05 minutes +Total time: + user time = 462.64 seconds = 7.71 minutes + system time = 2.46 seconds = 0.04 minutes + total time = 466 seconds = 7.77 minutes + + ---------------------------------------------------------- + FINDIF + R. A. King and Jonathon Misiewicz + --------------------------------------------------------- + + Computing second-derivative from gradients using projected, + symmetry-adapted, cartesian coordinates. + + 25 gradients passed in, including the reference geometry. + Generating complete list of displacements from unique ones. + + +------------------------------------------------------------- + + + ==> Harmonic Vibrational Analysis <== + + non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) + projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) + total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) + mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) + pre-proj low-frequency mode: 0.0000i [cm^-1] + pre-proj low-frequency mode: 0.0000i [cm^-1] + pre-proj low-frequency mode: 0.0000 [cm^-1] + pre-proj low-frequency mode: 0.0000 [cm^-1] + pre-proj low-frequency mode: 0.0000 [cm^-1] + pre-proj low-frequency mode: 0.0000 [cm^-1] + pre-proj all modes:['0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '0.0000' '443.2069' + '505.8835' '756.6704' '976.2501' '978.9482' '1159.8839' '1397.7428' + '1474.5510' '1549.6391' '2954.9212' '3152.1470' '3266.3025'] + projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) + post-proj low-frequency mode: 0.0000i [cm^-1] (TR) + post-proj low-frequency mode: 0.0000i [cm^-1] (TR) + post-proj low-frequency mode: 0.0000i [cm^-1] (TR) + post-proj low-frequency mode: 0.0000 [cm^-1] (TR) + post-proj low-frequency mode: 0.0000 [cm^-1] (TR) + post-proj low-frequency mode: 0.0000 [cm^-1] (TR) + post-proj all modes:['0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '443.2069' + '505.8835' '756.6704' '976.2501' '978.9482' '1159.8839' '1397.7428' + '1474.5510' '1549.6391' '2954.9212' '3152.1470' '3266.3025'] + + Vibration 7 8 9 + Freq [cm^-1] 443.2069 505.8835 756.6704 + Irrep A A A + Reduced mass [u] 1.2012 2.3600 1.2021 + Force const [mDyne/A] 0.1390 0.3558 0.4055 + Turning point v=0 [a0] 0.4756 0.3176 0.3638 + RMS dev v=0 [a0 u^1/2] 0.3685 0.3450 0.2821 + Char temp [K] 637.6760 727.8537 1088.6803 + ---------------------------------------------------------------------------------- + 1 C 0.00 -0.00 -0.00 -0.14 0.07 -0.03 0.02 -0.01 -0.13 + 2 C 0.02 -0.01 -0.10 -0.07 -0.18 0.01 0.00 -0.00 -0.01 + 3 O -0.01 0.01 0.07 0.20 0.05 0.03 -0.00 0.00 0.01 + 4 H -0.14 0.08 0.83 0.29 0.40 0.01 -0.08 0.05 0.48 + 5 H 0.08 -0.05 -0.49 -0.68 0.31 -0.14 -0.13 0.07 0.76 + 6 H 0.02 -0.01 -0.14 -0.23 -0.11 -0.03 -0.06 0.03 0.37 + + Vibration 10 11 12 + Freq [cm^-1] 976.2501 978.9482 1159.8839 + Irrep A A A + Reduced mass [u] 1.6291 1.7975 2.6637 + Force const [mDyne/A] 0.9148 1.0149 2.1114 + Turning point v=0 [a0] 0.2751 0.2616 0.1974 + RMS dev v=0 [a0 u^1/2] 0.2483 0.2480 0.2278 + Char temp [K] 1404.6066 1408.4885 1668.8147 + ---------------------------------------------------------------------------------- + 1 C -0.02 0.01 0.10 0.19 -0.12 0.04 -0.17 -0.16 -0.01 + 2 C 0.03 -0.02 -0.20 -0.07 0.02 -0.01 0.27 0.13 0.03 + 3 O -0.01 0.00 0.05 -0.09 0.04 -0.02 -0.06 0.01 -0.01 + 4 H 0.05 -0.03 -0.28 0.76 0.31 0.10 0.05 0.03 0.01 + 5 H 0.02 -0.01 -0.11 -0.36 0.13 -0.07 -0.80 0.11 -0.14 + 6 H -0.15 0.09 0.91 -0.29 0.11 -0.06 0.39 0.11 0.06 + + Vibration 13 14 15 + Freq [cm^-1] 1397.7428 1474.5510 1549.6391 + Irrep A A A + Reduced mass [u] 1.2737 1.2955 5.1535 + Force const [mDyne/A] 1.4662 1.6596 7.2914 + Turning point v=0 [a0] 0.2601 0.2511 0.1228 + RMS dev v=0 [a0 u^1/2] 0.2075 0.2021 0.1971 + Char temp [K] 2011.0408 2121.5506 2229.5856 + ---------------------------------------------------------------------------------- + 1 C -0.03 -0.03 -0.00 -0.14 -0.01 -0.02 -0.04 -0.07 0.00 + 2 C -0.03 -0.08 0.00 0.07 0.03 0.01 -0.30 0.38 -0.08 + 3 O -0.03 0.10 -0.02 0.01 -0.03 0.00 0.20 -0.23 0.05 + 4 H 0.28 0.20 0.03 0.47 0.45 0.04 0.28 0.17 0.03 + 5 H 0.24 -0.14 0.05 0.54 -0.31 0.12 -0.14 -0.02 -0.02 + 6 H 0.77 -0.40 0.17 -0.31 0.20 -0.07 0.71 -0.10 0.13 + + Vibration 16 17 18 + Freq [cm^-1] 2954.9212 3152.1470 3266.3025 + Irrep A A A + Reduced mass [u] 1.0838 1.0523 1.1193 + Force const [mDyne/A] 5.5758 6.1601 7.0357 + Turning point v=0 [a0] 0.1939 0.1905 0.1815 + RMS dev v=0 [a0 u^1/2] 0.1427 0.1382 0.1358 + Char temp [K] 4251.4738 4535.2377 4699.4821 + ---------------------------------------------------------------------------------- + 1 C 0.00 0.00 -0.00 0.06 -0.00 0.01 0.01 -0.10 0.01 + 2 C -0.04 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 3 O 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 H 0.02 -0.04 0.01 -0.44 0.60 -0.13 -0.38 0.51 -0.11 + 5 H -0.00 -0.00 -0.00 -0.26 -0.59 0.01 0.31 0.69 -0.01 + 6 H 0.39 0.92 -0.02 0.01 0.02 0.00 0.01 0.03 -0.00 + + ==> Thermochemistry Components <== + + Entropy, S + Electronic S 1.377 [cal/(mol K)] 5.763 [J/(mol K)] 0.00219507 [mEh/K] (multiplicity = 2) + Translational S 37.204 [cal/(mol K)] 155.660 [J/(mol K)] 0.05928764 [mEh/K] (mol. weight = 43.0184 [u], P = 101325.00 [Pa]) + Rotational S 21.269 [cal/(mol K)] 88.990 [J/(mol K)] 0.03389446 [mEh/K] (symmetry no. = 1) + Vibrational S 2.000 [cal/(mol K)] 8.368 [J/(mol K)] 0.00318735 [mEh/K] + Total S 61.850 [cal/(mol K)] 258.781 [J/(mol K)] 0.09856452 [mEh/K] + Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] + + Constant volume heat capacity, Cv + Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] + Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] + Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] + Vibrational Cv 4.627 [cal/(mol K)] 19.359 [J/(mol K)] 0.00737334 [mEh/K] + Total Cv 10.588 [cal/(mol K)] 44.302 [J/(mol K)] 0.01687377 [mEh/K] + Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] + + Constant pressure heat capacity, Cp + Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] + Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791703 [mEh/K] + Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] + Vibrational Cp 4.627 [cal/(mol K)] 19.359 [J/(mol K)] 0.00737334 [mEh/K] + Total Cp 12.576 [cal/(mol K)] 52.617 [J/(mol K)] 0.02004058 [mEh/K] + Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] + + ==> Thermochemistry Energy Analysis <== + + Raw electronic energy, E0 + Total E0, Electronic energy at well bottom at 0 [K] -153.23916846 [Eh] + + Zero-point energy, ZPE_vib = Sum_i nu_i / 2 + Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] + Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] + Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] + Vibrational ZPE 26.613 [kcal/mol] 111.349 [kJ/mol] 0.04241070 [Eh] 9308.073 [cm^-1] + Correction ZPE 26.613 [kcal/mol] 111.349 [kJ/mol] 0.04241070 [Eh] 9308.073 [cm^-1] + Total ZPE, Electronic energy at 0 [K] -153.19675776 [Eh] + + Thermal Energy, E (includes ZPE) + Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] + Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] + Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] + Vibrational E 27.051 [kcal/mol] 113.183 [kJ/mol] 0.04310898 [Eh] + Correction E 28.829 [kcal/mol] 120.619 [kJ/mol] 0.04594153 [Eh] + Total E, Electronic energy at 298.15 [K] -153.19322693 [Eh] + + Enthalpy, H_trans = E_trans + k_B * T + Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] + Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] + Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] + Vibrational H 27.051 [kcal/mol] 113.183 [kJ/mol] 0.04310898 [Eh] + Correction H 29.421 [kcal/mol] 123.098 [kJ/mol] 0.04688571 [Eh] + Total H, Enthalpy at 298.15 [K] -153.19228275 [Eh] + + Gibbs free energy, G = H - T * S + Electronic G -0.411 [kcal/mol] -1.718 [kJ/mol] -0.00065446 [Eh] + Translational G -9.611 [kcal/mol] -40.213 [kJ/mol] -0.01531615 [Eh] + Rotational G -5.453 [kcal/mol] -22.814 [kJ/mol] -0.00868936 [Eh] + Vibrational G 26.455 [kcal/mol] 110.688 [kJ/mol] 0.04215867 [Eh] + Correction G 10.981 [kcal/mol] 45.943 [kJ/mol] 0.01749870 [Eh] + Total G, Free enthalpy at 298.15 [K] -153.22166976 [Eh] + + Psi4 stopped on: Sunday, 24 July 2022 02:46PM + Psi4 wall time for execution: 0:07:45.43 + +*** Psi4 exiting successfully. Buy a developer a beer! From 3cb5f6cf2f9929caabee1144531c4af15f5148c1 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Wed, 31 Aug 2022 14:16:13 +0300 Subject: [PATCH 14/27] !f thermo demo --- arc/settings/settings.py | 2 +- ipython/Demo/ARC thermo demo.ipynb | 211 +++++++++++++++++++++++++++-- 2 files changed, 202 insertions(+), 11 deletions(-) diff --git a/arc/settings/settings.py b/arc/settings/settings.py index 20a5abf248..50bc50c6c8 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -107,7 +107,7 @@ 'terachem': ['pbe'], 'xtb': ['xtb', 'gfn'], 'torchani': ['torchani'], - 'psi4': ['scf'], + 'psi4': ['m06-hf'], } check_status_command = {'OGE': 'export SGE_ROOT=/opt/sge; /opt/sge/bin/lx24-amd64/qstat -u $USER', diff --git a/ipython/Demo/ARC thermo demo.ipynb b/ipython/Demo/ARC thermo demo.ipynb index ca9ca09950..c258d988eb 100644 --- a/ipython/Demo/ARC thermo demo.ipynb +++ b/ipython/Demo/ARC thermo demo.ipynb @@ -25,9 +25,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/kfir4444/psi4conda/envs/arc_env/lib/python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated\n", + " \"class\": algorithms.Blowfish,\n" + ] + } + ], "source": [ "from rmgpy.molecule.molecule import *\n", "from rmgpy.species import Species\n", @@ -48,7 +57,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -90,25 +99,207 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 4, "metadata": { "scrolled": false }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Considering the following job types: ['conformers', 'opt', 'freq', 'sp', 'rotors', 'fine']\n", + "\n", + "ARC execution initiated on Wed Aug 31 14:14:10 2022\n", + "\n", + "###############################################################\n", + "# #\n", + "# Automatic Rate Calculator #\n", + "# ARC #\n", + "# #\n", + "# Version: 1.1.0 #\n", + "# #\n", + "###############################################################\n", + "\n", + "The current git HEAD for ARC is:\n", + " abacd939be49f1be30bc4fd43c5b36a7ef318c11\n", + " Mon Aug 29 20:35:51 2022 +0300\n", + " (running on the psi4_dev_new branch)\n", + "\n", + "The current git HEAD for RMG-Py is:\n", + " 680268ed2d5cf1efbc2a262c90244e381fe70408\n", + " Wed Jun 8 16:41:45 2022 -0400\n", + "\n", + "\n", + "The current git HEAD for RMG-database is:\n", + " 432c6759bc94dc4c9fe0b83dcd259a14b288da3e\n", + " Fri Aug 5 12:48:22 2022 -0400\n", + "\n", + "\n", + "Starting project ArcThermoDemo\n", + "\n", + "\n", + "\n", + "Using the following ESS settings:\n", + "{'psi4': ['local']}\n", + "\n", + "\n", + "\n", + "Using the following levels of theory:\n", + "\n", + "Conformers: (default) wb97xd/def2svp, software: gaussian (dft)\n", + "Geometry optimization: (default) wb97xd/def2tzvp, software: gaussian (dft)\n", + "Frequencies: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", + "Energy: (default) ccsd(t)-f12/cc-pvtz-f12, software: molpro (wavefunction)\n", + "Rotor scans: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", + "Warning: Not running IRC computations, since it was not requested by the user.\n", + "\n", + "\n", + "Considering species: OH\n" + ] + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "Molecule(smiles=\"[OH]\")" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Considering species: methylamine\n" + ] + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "Molecule(smiles=\"CN\")" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Considering species: propene\n" + ] + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "Molecule(smiles=\"C=CC\")" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Considering species: hydrazine\n" + ] + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "Molecule(smiles=\"NN\")" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Considering species: vinoxy\n" + ] + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "Molecule(smiles=\"C=C[O]\")" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "\n", + "Starting (non-TS) species conformational analysis...\n", + "\n" + ] + }, + { + "ename": "KeyError", + "evalue": "None", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m/tmp/ipykernel_21601/3187178041.py\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 30\u001b[0m )\n\u001b[1;32m 31\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 32\u001b[0;31m \u001b[0marc0\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mexecute\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;32m~/code/ARC/arc/main.py\u001b[0m in \u001b[0;36mexecute\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 581\u001b[0m \u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 582\u001b[0m \u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 583\u001b[0;31m \u001b[0mfine_only\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfine_only\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 584\u001b[0m )\n\u001b[1;32m 585\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/code/ARC/arc/scheduler.py\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, project, ess_settings, species_list, project_directory, composite_method, conformer_level, opt_level, freq_level, sp_level, scan_level, ts_guess_level, irc_level, orbitals_level, adaptive_levels, rmg_database, job_types, rxn_list, bath_gas, restart_dict, max_job_time, allow_nonisomorphic_2d, memory, testing, dont_gen_confs, n_confs, e_confs, fine_only, trsh_ess_jobs, kinetics_adapter, freq_scale_factor)\u001b[0m\n\u001b[1;32m 479\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtimer\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 480\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtesting\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 481\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mschedule_jobs\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 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1008\u001b[0m label, 'geometry', 'conformers'))\n\u001b[0;32m-> 1009\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprocess_conformers\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlabel\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 1010\u001b[0m \u001b[0;31m# TSs:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 1011\u001b[0m \u001b[0;32melif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mspecies_dict\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mlabel\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mis_ts\u001b[0m\u001b[0;31m \u001b[0m\u001b[0;31m\\\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/code/ARC/arc/scheduler.py\u001b[0m in \u001b[0;36mprocess_conformers\u001b[0;34m(self, label)\u001b[0m\n\u001b[1;32m 1723\u001b[0m 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irc_direction, job_id, job_memory_gb, job_name, job_num, job_server_name, job_status, level, max_job_time, reactions, rotor_index, server, server_nodes, species, testing, times_rerun, torsions, tsg, xyz)\u001b[0m\n\u001b[1;32m 192\u001b[0m \u001b[0mtorsions\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mtorsions\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 193\u001b[0m \u001b[0mtsg\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mtsg\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 194\u001b[0;31m \u001b[0mxyz\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mxyz\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 195\u001b[0m )\n\u001b[1;32m 196\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/code/ARC/arc/job/adapters/common.py\u001b[0m in \u001b[0;36m_initialize_adapter\u001b[0;34m(obj, is_ts, project, project_directory, job_type, args, bath_gas, checkfile, conformer, constraints, cpu_cores, dihedral_increment, dihedrals, directed_scan_type, ess_settings, ess_trsh_methods, fine, initial_time, irc_direction, job_id, job_memory_gb, job_name, job_num, job_server_name, job_status, level, max_job_time, reactions, rotor_index, server, server_nodes, species, testing, times_rerun, torsions, tsg, xyz)\u001b[0m\n\u001b[1;32m 224\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mobj\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0margs\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0;34m'trsh'\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mobj\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0;34m'scan_res'\u001b[0m \u001b[0;32min\u001b[0m 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\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwrite_submit_script\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 346\u001b[0m self.files_to_upload.append(self.get_file_property_dictionary(\n\u001b[0;32m--> 347\u001b[0;31m file_name=submit_filenames[servers[self.server]['cluster_soft']]))\n\u001b[0m\u001b[1;32m 348\u001b[0m \u001b[0;31m# 1.2. input file\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 349\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0miterate_by\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mKeyError\u001b[0m: None" + ] + } + ], "source": [ - "ess_settings = {'gaussian': 'txe1'}\n", + "ess_settings = {'psi4': 'local'}\n", "\n", "job_types = {'conformers': True, 'opt': True, 'fine_grid': True, 'freq': True, 'bde': False,\n", " 'sp': True, 'rotors': True, 'irc': False}\n", "\n", "\n", + "sp_level: {'method': 'm06-hf',\n", + " 'basis': 'cc-pVTZ-F12',\n", + " 'software': 'psi4',\n", + " }\n", + " \n", + "opt_level: {'method': 'm06-hf',\n", + " 'basis': 'cc-pVTZ-F12',\n", + " 'software': 'psi4',\n", + " }\n", + "\n", + "freq_level: {'method': 'm06-hf',\n", + " 'basis': 'cc-pVTZ-F12',\n", + " 'software': 'psi4',\n", + " }\n", + "\n", "\n", "arc0 = arc.ARC(project='ArcThermoDemo',\n", " species=species,\n", " ess_settings=ess_settings,\n", " job_types=job_types,\n", - " opt_level='wb97xd/def2tzvp',\n", - " sp_level='wb97xd/augccpvtz',\n", + " freq_scale_factor=1.0,\n", + " bac_type=None,\n", + " arkane_level_of_theory ='B3LYP/6-31G(d,p)',\n", " )\n", "\n", "arc0.execute()" @@ -124,7 +315,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -138,7 +329,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.6" + "version": "3.7.13" }, "pycharm": { "stem_cell": { From 2af5472386c37123917cbb524b51c66118bc54e7 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Thu, 1 Sep 2022 12:09:36 +0300 Subject: [PATCH 15/27] added psi4 install script --- devtools/install_psi4.sh | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 devtools/install_psi4.sh diff --git a/devtools/install_psi4.sh b/devtools/install_psi4.sh new file mode 100644 index 0000000000..906842617f --- /dev/null +++ b/devtools/install_psi4.sh @@ -0,0 +1,7 @@ +# Properly configure the shell to use 'conda activate'. +CONDA_BASE=$(conda info --base) +source $CONDA_BASE/etc/profile.d/conda.sh + +conda create -n psi4_env python=3.7 -y +conda activate psi4_env +conda install -c psi4 psi4 -y From 27399d669a82a39f013b26ccd7c931619cd077b5 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Thu, 1 Sep 2022 12:09:46 +0300 Subject: [PATCH 16/27] added psi4 to install_all --- devtools/install_all.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/install_all.sh b/devtools/install_all.sh index fed45d0e95..985f5dab85 100644 --- a/devtools/install_all.sh +++ b/devtools/install_all.sh @@ -9,6 +9,7 @@ bash devtools/install_gcn_cpu.sh bash devtools/install_kinbot.sh bash devtools/install_xtb.sh bash devtools/install_sella.sh +bash devtools/install_psi4.sh echo "Done installing external repos." source ~/.bashrc echo $PYTHONPATH From e0f2d7677591f0f1ede558d0197aebb9b36c289d Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Thu, 1 Sep 2022 12:10:06 +0300 Subject: [PATCH 17/27] !f submit.p --- arc/settings/submit.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/arc/settings/submit.py b/arc/settings/submit.py index cd53ba84da..39448ee7be 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -22,10 +22,10 @@ 'conda activate sella_env', 'python sella_runner.py', ], - 'local': { - 'gaussian': ['g16 < input.gjf > input.log', 'formchk check.chk check.fchk'], - 'psi4': 'psi4', - } + "psi4" : ['CONDA_BASE=$(conda info --base)', + 'source $CONDA_BASE/etc/profile.d/conda.sh', + 'conda activate psi4_env', + 'psi4 -i input.dat -o output.dat'], } # Submission scripts for pipe.py stored as a dictionary with server as the key From a453ee9ea0e3caab3a4a93c4585e4697e089c93e Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Thu, 1 Sep 2022 12:10:23 +0300 Subject: [PATCH 18/27] !f scheduler --- arc/scheduler.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/arc/scheduler.py b/arc/scheduler.py index 9d5b07d3fe..cf8d6295d2 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -858,7 +858,13 @@ def deduce_job_adapter(self, level: Level, job_type: str) -> str: elif 'terachem' in available_ess: logger.error('Setting it to TeraChem') level.software = 'terachem' + elif 'psi4' in available_ess: + logger.error('Setting it to psi4') + level.software = 'psi4' job_adapter = level.software + if level.software == None: + logger.error(f'Could not determine software for level_of_theory: {level}') + return None return job_adapter.lower() def end_job(self, job: 'JobAdapter', From 9367ac76136e3ec3185fc206cf020cb47423be5a Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Thu, 1 Sep 2022 12:10:33 +0300 Subject: [PATCH 19/27] !f psi4 --- arc/job/adapters/psi_4.py | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/arc/job/adapters/psi_4.py b/arc/job/adapters/psi_4.py index f9692e0637..246a93342b 100644 --- a/arc/job/adapters/psi_4.py +++ b/arc/job/adapters/psi_4.py @@ -298,14 +298,9 @@ def execute_incore(self): """ Execute a job incore. """ - which(self.command, - return_bool=True, - raise_error=True, - raise_msg=f'Please install {self.job_adapter}, see {self.url} for more information.', - ) self._log_job_execution() - commands = [f"cd {self.local_path}" , incore_commands[self.server][self.job_adapter]] - execute_command(commands) + commands = [f"cd {self.local_path}"] + incore_commands[self.job_adapter] + execute_command(command=commands) rename_output(self.local_path_to_output_file, "psi4") def execute_queue(self): From 1c710023a76b9b08c5420dff5266330d0358bb60 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:13:42 +0300 Subject: [PATCH 20/27] !f psi4 --- arc/job/adapters/psi_4.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/job/adapters/psi_4.py b/arc/job/adapters/psi_4.py index 246a93342b..4c247d9def 100644 --- a/arc/job/adapters/psi_4.py +++ b/arc/job/adapters/psi_4.py @@ -300,7 +300,7 @@ def execute_incore(self): """ self._log_job_execution() commands = [f"cd {self.local_path}"] + incore_commands[self.job_adapter] - execute_command(command=commands) + execute_command(command=commands, executable="/bin/bash") rename_output(self.local_path_to_output_file, "psi4") def execute_queue(self): From 4a08fff521ee2443c380d24d09bca0436e0b5423 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:14:13 +0300 Subject: [PATCH 21/27] added psi4 installation to makefile --- Makefile | 3 +++ 1 file changed, 3 insertions(+) diff --git a/Makefile b/Makefile index f7ec4d222d..c488c6e620 100644 --- a/Makefile +++ b/Makefile @@ -33,6 +33,9 @@ install-sella: install-xtb: bash devtools/install_xtb.sh + +install-psi4: + bash devtools/install_psi4.sh lite: bash devtools/lite.sh From 9702662fb129c4bdc073a857895434a6fd9e6a14 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:14:34 +0300 Subject: [PATCH 22/27] !f submit --- arc/settings/submit.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/settings/submit.py b/arc/settings/submit.py index 39448ee7be..537d6b663b 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -24,7 +24,7 @@ ], "psi4" : ['CONDA_BASE=$(conda info --base)', 'source $CONDA_BASE/etc/profile.d/conda.sh', - 'conda activate psi4_env', + 'conda activate p4env', 'psi4 -i input.dat -o output.dat'], } From 3fe89cb4ca90309eef5f8c3a9df9aae10256c99d Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:14:50 +0300 Subject: [PATCH 23/27] !f psi4 autoinstaller --- devtools/install_psi4.sh | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/devtools/install_psi4.sh b/devtools/install_psi4.sh index 906842617f..e2a711e89b 100644 --- a/devtools/install_psi4.sh +++ b/devtools/install_psi4.sh @@ -2,6 +2,11 @@ CONDA_BASE=$(conda info --base) source $CONDA_BASE/etc/profile.d/conda.sh -conda create -n psi4_env python=3.7 -y -conda activate psi4_env -conda install -c psi4 psi4 -y +# clone the repo in the parent directory +echo "Creating the psi4 environment..." +source ~/.bashrc +conda create -n p4env psi4 -c psi4 -y +conda update psi4 -c psi4 -y + +source ~/.bashrc +echo "Done installing psi4." From 1c9bcb6eb6c034169753e41c0f4b1900a9ae9252 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:15:29 +0300 Subject: [PATCH 24/27] debugg local --- arc/job/local.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/arc/job/local.py b/arc/job/local.py index f48f9e459a..37cc0172ba 100644 --- a/arc/job/local.py +++ b/arc/job/local.py @@ -60,6 +60,11 @@ def execute_command(command: Union[str, List[str]], completed_process = subprocess.run(command, shell=shell, capture_output=True) else: completed_process = subprocess.run(command, shell=shell, capture_output=True, executable=executable) + print("@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@") + print(command) + print("#################################") + print(_format_stdout(completed_process.stdout),"\n", _format_stdout(completed_process.stderr)) + print("#################################") return _format_stdout(completed_process.stdout), _format_stdout(completed_process.stderr) except subprocess.CalledProcessError as e: error = e # Store the error so we can raise a SettingsError if needed. From 3e5bd945a74a26685625a3b5dd17f9c59ebc0d4b Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:15:50 +0300 Subject: [PATCH 25/27] added xtb to default_incore_adapters --- arc/settings/settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/settings/settings.py b/arc/settings/settings.py index 50bc50c6c8..a180686f79 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -317,4 +317,4 @@ break # Default is "queue", "pipe" will be called whenever needed. So just list 'incore'. -default_incore_adapters = ['autotst', 'gcn', 'heuristics', 'kinbot', 'psi4'] +default_incore_adapters = ['autotst', 'gcn', 'heuristics', 'kinbot', 'psi4', 'xtb'] From b4fd444ee0c85fde4a04410f8cabfe85b1cbb0a0 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:16:02 +0300 Subject: [PATCH 26/27] debugging thermodemo --- ipython/Demo/ARC thermo demo.ipynb | 439 ++++++++++++++++++++++++++--- 1 file changed, 393 insertions(+), 46 deletions(-) diff --git a/ipython/Demo/ARC thermo demo.ipynb b/ipython/Demo/ARC thermo demo.ipynb index c258d988eb..1f1dfd0592 100644 --- a/ipython/Demo/ARC thermo demo.ipynb +++ b/ipython/Demo/ARC thermo demo.ipynb @@ -32,7 +32,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "/home/kfir4444/psi4conda/envs/arc_env/lib/python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated\n", + "/home/kfir4444/psi4conda/envs/arc_env/lib//python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated\n", " \"class\": algorithms.Blowfish,\n" ] } @@ -99,7 +99,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 3, "metadata": { "scrolled": false }, @@ -108,10 +108,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "\n", - "Considering the following job types: ['conformers', 'opt', 'freq', 'sp', 'rotors', 'fine']\n", - "\n", - "ARC execution initiated on Wed Aug 31 14:14:10 2022\n", + "ARC execution initiated on Sun Sep 4 11:55:41 2022\n", "\n", "###############################################################\n", "# #\n", @@ -123,8 +120,8 @@ "###############################################################\n", "\n", "The current git HEAD for ARC is:\n", - " abacd939be49f1be30bc4fd43c5b36a7ef318c11\n", - " Mon Aug 29 20:35:51 2022 +0300\n", + " 8d2cec004100f17aaa81bbd6157758039e9641c7\n", + " Thu Sep 1 12:10:33 2022 +0300\n", " (running on the psi4_dev_new branch)\n", "\n", "The current git HEAD for RMG-Py is:\n", @@ -148,14 +145,19 @@ "\n", "Using the following levels of theory:\n", "\n", - "Conformers: (default) wb97xd/def2svp, software: gaussian (dft)\n", - "Geometry optimization: (default) wb97xd/def2tzvp, software: gaussian (dft)\n", - "Frequencies: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", - "Energy: (default) ccsd(t)-f12/cc-pvtz-f12, software: molpro (wavefunction)\n", - "Rotor scans: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", + "Conformers: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Geometry optimization: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Frequencies: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Energy: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Warning: Not performing rotor scans, since it was not requested by the user. This might compromise finding the best conformer, as dihedral angles won't be corrected. Also, the calculated thermodynamic properties and rate coefficients will be less accurate.\n", "Warning: Not running IRC computations, since it was not requested by the user.\n", "\n", "\n", + "Warning: Not using a fine DFT grid for geometry optimization jobs\n", + "\n", + "\n", + "\n", + "\n", "Considering species: OH\n" ] }, @@ -245,61 +247,406 @@ "\n", "\n", "Starting (non-TS) species conformational analysis...\n", + "\n", + "Running incore job conformer0 (a447) using psi4 for OH\n", + "Running incore job conformer1 (a448) using psi4 for OH\n", + "Generating conformers for methylamine\n", + "Species methylamine has 2 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for methylamine: 1\n", + "Lowest force field conformer for methylamine:\n", + "C -0.57422867 -0.01669771 0.01229213\n", + "N 0.82084044 0.08279104 -0.37769346\n", + "H -1.05737005 -0.84067772 -0.52007494\n", + "H -1.10211468 0.90879867 -0.23383011\n", + "H -0.66133128 -0.19490562 1.08785111\n", + "H 0.88047852 0.26966160 -1.37780789\n", + "H 1.27889520 -0.81548722 -0.22940984\n", "\n" ] }, { - "ename": "KeyError", - "evalue": "None", + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species methylamine, using it as initial xyz.\n", + "The only conformer for species methylamine was found to be isomorphic with the 2D graph representation CN\n", + "\n", + "Running incore job opt_a449 using psi4 for methylamine\n", + "Generating conformers for propene\n", + "Species propene has 3 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for propene: 1\n", + "Lowest force field conformer for propene:\n", + "C 1.12541274 -0.30178448 -0.75102912\n", + "C 0.28418580 0.46953740 -0.05160327\n", + "C -0.97653206 -0.02286113 0.57965576\n", + "H 2.02834113 0.11473659 -1.18698379\n", + "H 0.93638806 -1.35960766 -0.90528070\n", + "H 0.51523668 1.52472080 0.07678566\n", + "H -0.94263634 0.14532241 1.66036931\n", + "H -1.08784013 -1.09675803 0.40152036\n", + "H -1.86239117 0.48297658 0.18273687\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species propene, using it as initial xyz.\n", + "The only conformer for species propene was found to be isomorphic with the 2D graph representation C=CC\n", + "\n", + "Running incore job opt_a451 using psi4 for propene\n", + "Generating conformers for hydrazine\n", + "Species hydrazine has 2 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for hydrazine: 5\n", + "Lowest force field conformer for hydrazine:\n", + "N -0.66155503 -0.06221550 -0.27970796\n", + "N 0.66268200 0.01399364 0.28358234\n", + "H -1.21902191 0.75887299 -0.01910485\n", + "H -1.18128002 -0.85616698 0.11067217\n", + "H 1.18240629 0.80794665 -0.10679560\n", + "H 1.22014947 -0.80709360 0.02297653\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Running incore job conformer0 (a453) using psi4 for hydrazine\n", + "Running incore job conformer1 (a455) using psi4 for hydrazine\n", + "Running incore job conformer2 (a457) using psi4 for hydrazine\n", + "Generating conformers for vinoxy\n", + "Species vinoxy has 3 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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+ "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for vinoxy: 1\n", + "Lowest force field conformer for vinoxy:\n", + "C -0.68324480 -0.04685539 -0.10883672\n", + "C 0.63642204 0.05717653 0.10011041\n", + "O 1.50082619 -0.82476680 0.32598015\n", + "H -1.27691852 0.84199331 -0.29048852\n", + "H -1.17606821 -1.00974165 -0.10030145\n", + "H 0.99232452 1.08896899 0.06242974\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species vinoxy, using it as initial xyz.\n", + "The only conformer for species vinoxy was found to be isomorphic with the 2D graph representation C=C[O]\n", + "\n", + "Running incore job opt_a459 using psi4 for vinoxy\n", + " Ending job conformer0 for OH (run time: 0:00:00)\n", + " Ending job opt_a449 for methylamine (run time: 0:00:30)\n" + ] + }, + { + "ename": "InputError", + "evalue": "Could not find file /home/kfir4444/code/ARC/Projects/ArcThermoDemo/calcs/Species/methylamine/opt_a449/output.out", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)", - "\u001b[0;32m/tmp/ipykernel_21601/3187178041.py\u001b[0m in 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\u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 582\u001b[0m \u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 583\u001b[0;31m \u001b[0mfine_only\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfine_only\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 584\u001b[0m )\n\u001b[1;32m 585\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", "\u001b[0;32m~/code/ARC/arc/scheduler.py\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, project, ess_settings, species_list, project_directory, composite_method, conformer_level, opt_level, freq_level, sp_level, scan_level, ts_guess_level, irc_level, orbitals_level, adaptive_levels, rmg_database, job_types, rxn_list, bath_gas, restart_dict, max_job_time, allow_nonisomorphic_2d, memory, testing, dont_gen_confs, n_confs, e_confs, fine_only, trsh_ess_jobs, kinetics_adapter, freq_scale_factor)\u001b[0m\n\u001b[1;32m 479\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtimer\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 480\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtesting\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 481\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mschedule_jobs\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 482\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 483\u001b[0m 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False,\n", + " 'sp': True, 'rotors': False, 'irc': False}\n", "\n", "arc0 = arc.ARC(project='ArcThermoDemo',\n", " species=species,\n", " ess_settings=ess_settings,\n", + " conformer_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " opt_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " sp_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " freq_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", " job_types=job_types,\n", " freq_scale_factor=1.0,\n", " bac_type=None,\n", - " arkane_level_of_theory ='B3LYP/6-31G(d,p)',\n", + " arkane_level_of_theory ='CBS-QB3',\n", " )\n", "\n", "arc0.execute()" From ee00e3824ec10d3ff14ede7f420bbc96347324d5 Mon Sep 17 00:00:00 2001 From: Kfir Kaplan Date: Sun, 27 Nov 2022 16:17:08 +0200 Subject: [PATCH 27/27] !f settings --- arc/settings/settings.py | 4 ---- 1 file changed, 4 deletions(-) diff --git a/arc/settings/settings.py b/arc/settings/settings.py index a180686f79..8fa54d6540 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -95,12 +95,8 @@ # Avoid ascribing the same phrase to more than one software, this may cause undeterministic assignment of software # Format is levels_ess = {ess: ['phrase1', 'phrase2'], ess2: ['phrase3', 'phrase3']} levels_ess = { -<<<<<<< main 'cfour': ['casscf'], 'gaussian': ['apfd', 'b3lyp', 'm062x'], -======= - 'gaussian': ['apfd', 'b3lyp', 'm062x', 'hf'], ->>>>>>> added psi4 to many locations 'molpro': ['ccsd', 'cisd', 'vpz'], 'qchem': ['m06-2x'], 'orca': ['dlpno'],