diff --git a/arc/job/adapter.py b/arc/job/adapter.py index c6b8077ac5..b39b925c22 100644 --- a/arc/job/adapter.py +++ b/arc/job/adapter.py @@ -375,7 +375,7 @@ def determine_job_array_parameters(self): ARC will allocate, e.g., 8 workers, to simultaneously get processes (one by one) from the HDF5 bank and execute them. On average, each worker in this example executes 125 jobs. """ - if self.execution_type == 'incore': + if self.execution_type == 'incore' or self.run_multi_species: return None if len(self.job_types) > 1: self.iterate_by.append('job_types') @@ -533,7 +533,10 @@ def set_file_paths(self): Set local and remote job file paths. """ folder_name = 'TS_guesses' if self.reactions is not None else 'TSs' if self.species[0].is_ts else 'Species' - self.local_path = os.path.join(self.project_directory, 'calcs', folder_name, self.species_label, self.job_name) + if self.run_multi_species == False: + self.local_path = os.path.join(self.project_directory, 'calcs', folder_name, self.species_label, self.job_name) + else: + self.local_path = os.path.join(self.project_directory, 'calcs', folder_name, self.species[0].multi_species, self.job_name) self.local_path_to_output_file = os.path.join(self.local_path, 'output.out') self.local_path_to_orbitals_file = os.path.join(self.local_path, 'orbitals.fchk') self.local_path_to_check_file = os.path.join(self.local_path, 'check.chk') @@ -545,7 +548,8 @@ def set_file_paths(self): if self.server is not None: # Parentheses don't play well in folder names: - species_name_remote = self.species_label.replace('(', '_').replace(')', '_') + species_name_remote = self.species_label if isinstance(self.species_label, str) else self.species[0].multi_species + species_name_remote = species_name_remote.replace('(', '_').replace(')', '_') path = servers[self.server].get('path', '').lower() path = os.path.join(path, servers[self.server]['un']) if path else '' self.remote_path = os.path.join(path, 'runs', 'ARC_Projects', self.project, diff --git a/arc/job/adapters/cfour.py b/arc/job/adapters/cfour.py index db96b40034..4684f798a3 100644 --- a/arc/job/adapters/cfour.py +++ b/arc/job/adapters/cfour.py @@ -82,6 +82,7 @@ class CFourAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -122,6 +123,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -170,6 +172,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/common.py b/arc/job/adapters/common.py index 247a94a02d..6af3e94ddf 100644 --- a/arc/job/adapters/common.py +++ b/arc/job/adapters/common.py @@ -105,6 +105,7 @@ def _initialize_adapter(obj: 'JobAdapter', job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -114,7 +115,7 @@ def _initialize_adapter(obj: 'JobAdapter', times_rerun: int = 0, torsions: Optional[List[List[int]]] = None, tsg: Optional[int] = None, - xyz: Optional[dict] = None, + xyz: Optional[Union[dict,List[dict]]] = None, ): """ A common Job adapter initializer function. @@ -164,6 +165,7 @@ def _initialize_adapter(obj: 'JobAdapter', # When restarting ARC and re-setting the jobs, ``level`` is a string, convert it to a Level object instance obj.level = Level(repr=level) if not isinstance(level, Level) and level is not None else level obj.max_job_time = max_job_time or default_job_settings.get('job_time_limit_hrs', 120) + obj.run_multi_species = run_multi_species obj.number_of_processes = 0 obj.reactions = [reactions] if reactions is not None and not isinstance(reactions, list) else reactions obj.remote_path = None @@ -180,18 +182,34 @@ def _initialize_adapter(obj: 'JobAdapter', obj.pivots = [[tor[1] + 1, tor[2] + 1] for tor in obj.torsions] if obj.torsions is not None else None obj.tsg = tsg obj.workers = None - obj.xyz = obj.species[0].get_xyz() if obj.species is not None and xyz is None else xyz + if not obj.run_multi_species: + obj.xyz = obj.species[0].get_xyz() if obj.species is not None and xyz is None else xyz + else: + obj.xyz = list() + if obj.species is not None: + for spc in obj.species: + obj.xyz.append(spc.get_xyz() if xyz is None else xyz) if obj.job_num is None or obj.job_name is None or obj.job_server_name: obj._set_job_number() if obj.species is not None: - obj.charge = obj.species[0].charge - obj.multiplicity = obj.species[0].multiplicity - obj.is_ts = obj.species[0].is_ts - obj.species_label = obj.species[0].label - if len(obj.species) > 1: - obj.species_label += f'_and_{len(obj.species) - 1}_others' + if not obj.run_multi_species: + obj.charge = obj.species[0].charge + obj.multiplicity = obj.species[0].multiplicity + obj.is_ts = obj.species[0].is_ts + obj.species_label = obj.species[0].label + if len(obj.species) > 1: + obj.species_label += f'_and_{len(obj.species) - 1}_others' + else: + obj.charge = list() + obj.multiplicity = list() + obj.is_ts = obj.species[0].is_ts + obj.species_label = list() + for spc in obj.species: + obj.charge.append(spc.charge) + obj.multiplicity.append(spc.multiplicity) + obj.species_label.append(spc.label) elif obj.reactions is not None: obj.charge = obj.reactions[0].charge obj.multiplicity = obj.reactions[0].multiplicity @@ -233,25 +251,51 @@ def _initialize_adapter(obj: 'JobAdapter', check_argument_consistency(obj) -def is_restricted(obj) -> bool: +def is_restricted(obj: 'JobAdapter') -> Union[bool, List[bool]]: """ Check whether a Job Adapter should be executed as restricted or unrestricted. + If the job adapter contains a list of species, return True or False per species. Args: obj: The job adapter object. + Returns: + Union[bool, List[bool]]: Whether to run as restricted (``True``) or not (``False``). + """ + if not obj.run_multi_species: + return is_species_restricted(obj) + else: + return [is_species_restricted(obj, species) for species in obj.species] + + +def is_species_restricted(obj: 'JobAdapter', + species: Optional['ARCSpecies'] = None, + ) -> bool: + """ + Check whether a species should be executed as restricted or unrestricted. + + Args: + obj: The job adapter object. + species (ARCSpecies, optional): The species to check. + Returns: bool: Whether to run as restricted (``True``) or not (``False``). """ - if (obj.multiplicity > 1 and obj.level.method_type != 'composite') \ - or (obj.species[0].number_of_radicals is not None and obj.species[0].number_of_radicals > 1): + + if obj.level.method_type in ['force_field','composite','semiempirical']: + return True + + multiplicity = obj.multiplicity if species is None else species.multiplicity + number_of_radicals = obj.species[0].number_of_radicals if species is None else species.number_of_radicals + species_label = obj.species[0].label if species is None else species.label + if multiplicity > 1 or (number_of_radicals is not None and number_of_radicals > 1): # run an unrestricted electronic structure calculation if the spin multiplicity is greater than one, # or if it is one but the number of radicals is greater than one (e.g., bi-rad singlet) # don't run unrestricted for composite methods such as CBS-QB3, it'll be done automatically if the # multiplicity is greater than one, but do specify uCBS-QB3 for example for bi-rad singlets. - if obj.species[0].number_of_radicals is not None and obj.species[0].number_of_radicals > 1: - logger.info(f'Using an unrestricted method for species {obj.species_label} which has ' - f'{obj.species[0].number_of_radicals} radicals and multiplicity {obj.multiplicity}.') + if number_of_radicals is not None and number_of_radicals > 1: + logger.info(f'Using an unrestricted method for species {species_label} which has ' + f'{number_of_radicals} radicals and multiplicity {multiplicity}.') return False return True diff --git a/arc/job/adapters/common_test.py b/arc/job/adapters/common_test.py index 7250384371..f2bc52cc27 100644 --- a/arc/job/adapters/common_test.py +++ b/arc/job/adapters/common_test.py @@ -56,12 +56,26 @@ def setUpClass(cls): testing=True, args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}}, ) + cls.job_multi = GaussianAdapter(execution_type='incore', + job_type='scan', + torsions=[[1, 2, 3, 4]], + level=Level(method='wb97xd', basis='def2tzvp'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=1, number_of_radicals=2, multi_species='mltspc1'), + ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=1, number_of_radicals=1, multi_species='mltspc1')], + testing=True, + args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}}, + run_multi_species = True, + ) def test_is_restricted(self): """Test the is_restricted() function""" self.assertTrue(common.is_restricted(self.job_1)) self.assertFalse(common.is_restricted(self.job_2)) self.assertFalse(common.is_restricted(self.job_3)) + benchmark_list = [False, True] + self.assertEqual(common.is_restricted(self.job_multi),benchmark_list) def test_check_argument_consistency(self): """Test the check_argument_consistency() function""" diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py index cdc844fe2c..ee84b6c6bf 100644 --- a/arc/job/adapters/gaussian.py +++ b/arc/job/adapters/gaussian.py @@ -96,6 +96,7 @@ class GaussianAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -106,7 +107,7 @@ class GaussianAdapter(JobAdapter): times_rerun (int, optional): Number of times this job was re-run with the same arguments (no trsh methods). torsions (List[List[int]], optional): The 0-indexed atom indices of the torsion(s). tsg (int, optional): TSGuess number if optimizing TS guesses. - xyz (dict, optional): The 3D coordinates to use. If not give, species.get_xyz() will be used. + xyz (Union[dict,List[dict]], optional): The 3D coordinates to use. If not give, species.get_xyz() will be used. """ def __init__(self, @@ -136,6 +137,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -145,7 +147,7 @@ def __init__(self, times_rerun: int = 0, torsions: Optional[List[List[int]]] = None, tsg: Optional[int] = None, - xyz: Optional[dict] = None, + xyz: Optional[Union[dict,List[dict]]] = None, ): self.incore_capacity = 1 @@ -184,6 +186,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, @@ -232,10 +235,10 @@ def write_input_file(self) -> None: input_dict['memory'] = self.input_file_memory input_dict['method'] = self.level.method input_dict['multiplicity'] = self.multiplicity - input_dict['xyz'] = xyz_to_str(self.xyz) input_dict['scan_trsh'] = self.args['keyword']['scan_trsh'] if 'scan_trsh' in self.args['keyword'] else '' integral_algorithm = 'Acc2E=14' if 'Acc2E=14' in input_dict['trsh'] else 'Acc2E=12' input_dict['trsh'] = input_dict['trsh'].replace('int=(Acc2E=14)', '') if 'Acc2E=14' in input_dict['trsh'] else input_dict['trsh'] + input_dict['xyz'] = [xyz_to_str(xyz) for xyz in self.xyz] if self.run_multi_species else xyz_to_str(self.xyz) if self.level.basis is not None: input_dict['slash_1'] = '/' @@ -245,9 +248,6 @@ def write_input_file(self) -> None: if self.level.method_type in ['semiempirical', 'force_field']: self.checkfile = None - if not is_restricted(self): - input_dict['restricted'] = 'u' - if self.level.dispersion is not None: input_dict['dispersion'] = self.level.dispersion @@ -263,8 +263,9 @@ def write_input_file(self) -> None: self.level.method = 'cbs-qb3' # Job type specific options + max_c = self.args['trsh'].split()[1] if 'max_cycles' in self.args['trsh'] else 100 if self.job_type in ['opt', 'conformers', 'optfreq', 'composite']: - keywords = ['ts', 'calcfc', 'noeigentest', 'maxcycles=100'] if self.is_ts else ['calcfc'] + keywords = ['ts', 'calcfc', 'noeigentest', f'maxcycles={max_c}'] if self.is_ts else ['calcfc'] if self.level.method in ['rocbs-qb3']: # There are no analytical 2nd derivatives (FC) for this method. keywords = ['ts', 'noeigentest', 'maxcycles=100'] if self.is_ts else [] @@ -291,7 +292,8 @@ def write_input_file(self) -> None: keywords.extend(['tight', 'maxstep=5']) else: keywords.extend(['tight', 'maxstep=5']) - input_dict['job_type_1'] = f"opt=({', '.join(key for key in keywords)})" + input_dict['job_type_1'] = "opt" if self.level.method_type not in ['dft', 'composite', 'wavefunction']\ + else f"opt=({', '.join(key for key in keywords)})" elif self.job_type == 'freq': input_dict['job_type_2'] = f'freq IOp(7/33=1) scf=(tight, direct) integral=(grid=ultrafine, {integral_algorithm})' @@ -391,9 +393,29 @@ def write_input_file(self) -> None: # Remove double spaces input_dict['job_type_1'] = input_dict['job_type_1'].replace(' ', ' ') + + input_file = '' + input_dict_origin = input_dict.copy() + + restricted_list_bool = is_restricted(self) + restricted_list = ["" if flag else 'u' for flag in ([restricted_list_bool] + if isinstance(restricted_list_bool, bool) else restricted_list_bool)] with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: - f.write(Template(input_template).render(**input_dict)) + if not self.run_multi_species: + input_dict['restricted'] = restricted_list[0] + f.write(Template(input_template).render(**input_dict)) + else: + for index, spc in enumerate(self.species): + input_dict['charge'] = input_dict_origin['charge'][index] + input_dict['label'] = input_dict_origin['label'][index] + input_dict['multiplicity'] = input_dict_origin['multiplicity'][index] + input_dict['xyz'] = input_dict_origin['xyz'][index] + input_dict['restricted'] = restricted_list[index] + input_file += Template(input_template).render(**input_dict) + if index < len(self.species) - 1: + input_file += '\n--link1--\n' + f.write(input_file) def set_files(self) -> None: """ diff --git a/arc/job/adapters/gaussian_test.py b/arc/job/adapters/gaussian_test.py index 07ec7d57e6..ee05f823a3 100644 --- a/arc/job/adapters/gaussian_test.py +++ b/arc/job/adapters/gaussian_test.py @@ -140,6 +140,38 @@ def setUpClass(cls): testing=True, args={'trsh': {'trsh': ['int=(Acc2E=14)']}}, ) + cls.job_opt_uff = GaussianAdapter(execution_type='incore', + job_type='opt', + level=Level(method='uff'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + cls.job_multi = GaussianAdapter(execution_type='incore', + job_type='opt', + level=Level(method='wb97xd', + basis='def2-TZVP', + solvation_method='SMD', + solvent='Water'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'],multi_species='mltspc1'), + ARCSpecies(label='spc2', xyz=['O 0 0 2'],multi_species='mltspc1'), + ARCSpecies(label='ethanol', xyz=["""C 1.1658210 -0.4043550 0.0000000 + C 0.0000000 0.5518050 0.0000000 + O -1.1894600 -0.2141940 0.0000000 + H -1.9412580 0.3751850 0.0000000 + H 2.1054020 0.1451160 0.0000000 + H 1.1306240 -1.0387850 0.8830320 + H 1.1306240 -1.0387850 -0.8830320 + H 0.0476820 1.1930570 0.8835910 + H 0.0476820 1.1930570 -0.8835910"""], + directed_rotors={'brute_force_sp': [[1, 2], [2, 3]]},multi_species='mltspc1'), + ], + run_multi_species = True, + testing=True, + ) # Setting up for ESS troubleshooting input file writing @@ -309,6 +341,63 @@ def test_set_input_file_memory(self): 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_multi(self): + """Test writing Gaussian input files""" + self.job_multi.write_input_file() + with open(os.path.join(self.job_multi.local_path, input_filenames[self.job_multi.job_adapter]), 'r') as f: + content_multi = f.read() + job_multi_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc) SCRF=(smd, Solvent=water) uwb97xd/def2tzvp IOp(2/9=2000) + +spc1 + +0 3 +O 0.00000000 0.00000000 1.00000000 + + + +--link1-- +%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc) SCRF=(smd, Solvent=water) uwb97xd/def2tzvp IOp(2/9=2000) + +spc2 + +0 3 +O 0.00000000 0.00000000 2.00000000 + + + +--link1-- +%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc) SCRF=(smd, Solvent=water) wb97xd/def2tzvp IOp(2/9=2000) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + self.assertEqual(content_multi, job_multi_expected_input_file) + def test_write_input_file(self): """Test writing Gaussian input files""" @@ -435,6 +524,24 @@ def test_write_input_file(self): """ self.assertEqual(content_7, job_7_expected_input_file) + self.job_opt_uff.write_input_file() + with open(os.path.join(self.job_opt_uff.local_path, input_filenames[self.job_opt_uff.job_adapter]), 'r') as f: + content_opt_uff = f.read() + job_opt_uff_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt uff IOp(2/9=2000) + +spc1 + +0 3 +O 0.00000000 0.00000000 1.00000000 + + +""" + self.assertEqual(content_opt_uff, job_opt_uff_expected_input_file) + def test_set_files(self): """Test setting files""" job_3_files_to_upload = [{'file_name': 'submit.sub', diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index a3e8b96b71..befb646887 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -95,6 +95,7 @@ class MolproAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -135,6 +136,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -183,6 +185,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/obabel.py b/arc/job/adapters/obabel.py index 448bf00cc7..14c5e9dc34 100644 --- a/arc/job/adapters/obabel.py +++ b/arc/job/adapters/obabel.py @@ -64,6 +64,7 @@ class OpenbabelAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -105,6 +106,7 @@ def __init__(self, level: Optional[Level] = None, max_job_time: Optional[float] = None, reactions: Optional[List['ARCReaction']] = None, + run_multi_species: bool = False, rotor_index: Optional[int] = None, server: Optional[str] = None, server_nodes: Optional[list] = None, @@ -155,6 +157,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/orca.py b/arc/job/adapters/orca.py index 8c0c5db2f2..75967b8206 100644 --- a/arc/job/adapters/orca.py +++ b/arc/job/adapters/orca.py @@ -100,6 +100,7 @@ class OrcaAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -140,6 +141,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -188,6 +190,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/psi_4.py b/arc/job/adapters/psi_4.py index 9a622df420..cd8c2d3660 100644 --- a/arc/job/adapters/psi_4.py +++ b/arc/job/adapters/psi_4.py @@ -140,6 +140,7 @@ class Psi4Adapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -180,6 +181,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index 910766a9d4..dc1210f44d 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -92,6 +92,7 @@ class QChemAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -132,6 +133,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -180,6 +182,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/terachem.py b/arc/job/adapters/terachem.py index 6c8040dc04..d64efd1a95 100644 --- a/arc/job/adapters/terachem.py +++ b/arc/job/adapters/terachem.py @@ -94,6 +94,7 @@ class TeraChemAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -134,6 +135,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -182,6 +184,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/torch_ani.py b/arc/job/adapters/torch_ani.py index 46f52afc3a..1fd690b230 100644 --- a/arc/job/adapters/torch_ani.py +++ b/arc/job/adapters/torch_ani.py @@ -69,6 +69,7 @@ class TorchANIAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -109,6 +110,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -162,6 +164,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/ts/autotst_ts.py b/arc/job/adapters/ts/autotst_ts.py index 5d71997c5a..4b9af91906 100644 --- a/arc/job/adapters/ts/autotst_ts.py +++ b/arc/job/adapters/ts/autotst_ts.py @@ -76,6 +76,7 @@ class AutoTSTAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -116,6 +117,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional['Level'] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -167,6 +169,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/ts/gcn_ts.py b/arc/job/adapters/ts/gcn_ts.py index 1e2015f6c1..f970e53e44 100644 --- a/arc/job/adapters/ts/gcn_ts.py +++ b/arc/job/adapters/ts/gcn_ts.py @@ -78,6 +78,7 @@ class GCNAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optionnal): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -118,6 +119,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional['Level'] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -168,6 +170,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py index 45ae30b9f4..228d71ec95 100644 --- a/arc/job/adapters/ts/heuristics.py +++ b/arc/job/adapters/ts/heuristics.py @@ -83,6 +83,7 @@ class HeuristicsAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optionnal): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -123,6 +124,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional['Level'] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -174,6 +176,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/ts/kinbot_ts.py b/arc/job/adapters/ts/kinbot_ts.py index ebc37742c5..60b0f09a12 100644 --- a/arc/job/adapters/ts/kinbot_ts.py +++ b/arc/job/adapters/ts/kinbot_ts.py @@ -76,6 +76,7 @@ class KinBotAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -116,6 +117,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional['Level'] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -195,6 +197,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/ts/xtb_gsm.py b/arc/job/adapters/ts/xtb_gsm.py index 3b659a6f04..33fb7d50ba 100644 --- a/arc/job/adapters/ts/xtb_gsm.py +++ b/arc/job/adapters/ts/xtb_gsm.py @@ -105,6 +105,7 @@ class xTBGSMAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -145,6 +146,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -193,6 +195,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/adapters/xtb_adapter.py b/arc/job/adapters/xtb_adapter.py index 701284616d..98937d9d2f 100644 --- a/arc/job/adapters/xtb_adapter.py +++ b/arc/job/adapters/xtb_adapter.py @@ -101,6 +101,7 @@ class xTBAdapter(JobAdapter): job_status (list, optional): The job's server and ESS statuses. level (Level, optional): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str): The server to run on. @@ -141,6 +142,7 @@ def __init__(self, job_status: Optional[List[Union[dict, str]]] = None, level: Optional[Level] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -190,6 +192,7 @@ def __init__(self, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/job/factory.py b/arc/job/factory.py index a4d090ae5e..b8aeb7d390 100644 --- a/arc/job/factory.py +++ b/arc/job/factory.py @@ -61,6 +61,7 @@ def job_factory(job_adapter: str, job_status: Optional[List[Union[dict, str]]] = None, level: Optional['Level'] = None, max_job_time: Optional[float] = None, + run_multi_species: bool = False, reactions: Optional[List['ARCReaction']] = None, rotor_index: Optional[int] = None, server: Optional[str] = None, @@ -123,6 +124,7 @@ def job_factory(job_adapter: str, line from the ESS log file are given as well. level (Level): The level of theory to use. max_job_time (float, optional): The maximal allowed job time on the server in hours (can be fractional). + run_multi_species (bool, optional): Whether to run a job for multiple species in the same input file. reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods. rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary. server (str, optional): The server's name. @@ -197,6 +199,7 @@ def job_factory(job_adapter: str, job_status=job_status, level=level, max_job_time=max_job_time, + run_multi_species=run_multi_species, reactions=reactions, rotor_index=rotor_index, server=server, diff --git a/arc/plotter.py b/arc/plotter.py index 460c73cfc5..8ec8063adf 100644 --- a/arc/plotter.py +++ b/arc/plotter.py @@ -1547,3 +1547,74 @@ def clean_scan_results(results: dict) -> dict: # filter high values results_ = {key: val for key, val in results_.items() if val['energy'] < 0.5 * max_val} return results_ + + +def make_multi_species_output_file(species_list: List['ARCSpecies'], + label: str, + path: str, + software: Optional[str] = 'gaussian' + ) -> dict: + """ + Slice the big cluster output file down to individual multi species output file. + + Args: + species_list: The species list to be processed. + label (str): The multi_species label. + path: The path to the job object. + software: The software used for the calculation. + + Returns: + dict: path to each of the individual species. + """ + + if not os.path.isfile(path): + raise InputError(f'Could not find file {path}') + + output_folder = os.path.dirname(path) + end_keywords = "Normal termination of Gaussian " + species_label_list = [spc.label for spc in species_list if spc.multi_species == label] + output_file_path_dict = dict() + for spc_label in species_label_list: + with open(path, 'r') as input_file: + # Split the content based on lines containing start and end keywords + sections = [] + current_section = [] + in_section = False + line = input_file.readline() + while line != '': + if spc_label == line.strip(): + in_section = True + current_section.append(line) + elif in_section and end_keywords in line: + current_section.append(line) + sections.append(current_section) + current_section = [] + in_section = False + elif in_section: + current_section.append(line) + line = input_file.readline() + # Write sections to separate files + output_file_path = f"{output_folder}/{spc_label}.log" + with open(output_file_path, 'w') as output_file: + for inner_list in sections: + line = ' '.join(map(str, inner_list)) + output_file.write(software + '\n' + line + '\n') + output_file_path_dict[spc_label] = output_file_path + return output_file_path_dict + + +def delete_multi_species_output_file(species_list: List['ARCSpecies'], + label: str, + multi_species_path_dict: dict, + ): + """ + Delete all the individual multi species output file sliced fromthe the big cluster output file. + + Args: + species_list: The species list to be processed. + label (str): The multi_species label. + multi_species_path: The dict of all the paths to the relevant species. + """ + species_label_list = [spc.label for spc in species_list if spc.multi_species == label] + for spc_label in species_label_list: + os.remove(multi_species_path_dict[spc_label]) diff --git a/arc/plotter_test.py b/arc/plotter_test.py index 46cbab6e93..a81eca728a 100644 --- a/arc/plotter_test.py +++ b/arc/plotter_test.py @@ -174,13 +174,50 @@ def test_clean_scan_results(self): filtered_results_2 = plotter.clean_scan_results(results_2) self.assertEqual(filtered_results_2, correct_results) + def test_make_multi_species_output_file(self): + """Test the make_multi_species_output_file function""" + # The xyzs used in the ARCSpecies are dummy xyzs, they are not the actual xyzs used in the output file + plotter.make_multi_species_output_file(species_list=[ARCSpecies(label='water', xyz=['X 0 0 1'],multi_species='mltspc1'), + ARCSpecies(label='acetylene', xyz=['X 0 0 2'],multi_species='mltspc1'), + ARCSpecies(label='N-Valeric_Acid', xyz=['X 0 0 3'],multi_species='mltspc1'),], + label='mltspc1', + path=os.path.join(ARC_PATH, 'arc', 'testing', 'mltspc_output.out'), + ) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'water.log'))) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'acetylene.log'))) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'N-Valeric_Acid.log'))) + + def test_delete_multi_species_output_file(self): + """Test the delete_multi_species_output_file function""" + # The xyzs used in the ARCSpecies are dummy xyzs, they are not the actual xyzs used in the output file + species_list = [ARCSpecies(label='water', xyz=['X 0 0 1'],multi_species='mltspc1'), + ARCSpecies(label='acetylene', xyz=['X 0 0 2'],multi_species='mltspc1'), + ARCSpecies(label='N-Valeric_Acid', xyz=['X 0 0 3'],multi_species='mltspc1'),] + multi_species_path_dict = plotter.make_multi_species_output_file(species_list=species_list, + label='mltspc1', + path=os.path.join(ARC_PATH, 'arc', 'testing', 'mltspc_output.out'), + ) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'water.log'))) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'acetylene.log'))) + self.assertTrue(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'N-Valeric_Acid.log'))) + plotter.delete_multi_species_output_file(species_list=species_list, + label='mltspc1', + multi_species_path_dict=multi_species_path_dict, + ) + self.assertFalse(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'water.log'))) + self.assertFalse(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'acetylene.log'))) + self.assertFalse(os.path.isfile(os.path.join(ARC_PATH, 'arc', 'testing', 'N-Valeric_Acid.log'))) + @classmethod def tearDownClass(cls): """A function that is run ONCE after all unit tests in this class.""" project = 'arc_project_for_testing_delete_after_usage' project_directory = os.path.join(ARC_PATH, 'Projects', project) shutil.rmtree(project_directory, ignore_errors=True) - files_to_remove = [os.path.join(ARC_PATH, 'arc', 'testing', 'bde_report_test.txt')] + files_to_remove = [os.path.join(ARC_PATH, 'arc', 'testing', 'bde_report_test.txt'), + os.path.join(ARC_PATH, 'arc', 'testing', 'water.log'), + os.path.join(ARC_PATH, 'arc', 'testing', 'acetylene.log'), + os.path.join(ARC_PATH, 'arc', 'testing', 'N-Valeric_Acid.log'),] for file_path in files_to_remove: if os.path.isfile(file_path): os.remove(file_path) diff --git a/arc/scheduler.py b/arc/scheduler.py index e6fe1ae784..de71bd95c1 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -178,6 +178,7 @@ class Scheduler(object): Keys are species/TS label, values are lists of job names (e.g. 'conformer3', 'opt_a123'). server_job_ids (list): A list of relevant job IDs currently running on the server. output (dict): Output dictionary with status per job type and final QM file paths for all species. + output_multi_spc (dict): Output dictionary with status per job type of multi-species clusters. ess_settings (dict): A dictionary of available ESS and a corresponding server list. restart_dict (dict): A restart dictionary parsed from a YAML restart file. project_directory (str): Folder path for the project: the input file path or ARC/Projects/project-name. @@ -286,6 +287,7 @@ def __init__(self, self.ts_adapters = ts_adapters if ts_adapters is not None else default_ts_adapters self.ts_adapters = [ts_adapter.lower() for ts_adapter in self.ts_adapters] self.output = dict() + self.output_multi_spc = dict() self.report_e_elect = report_e_elect self.skip_nmd = skip_nmd @@ -296,6 +298,7 @@ def __init__(self, self.rxn_dict[rxn.index] = rxn if self.restart_dict is not None: self.output = self.restart_dict['output'] + self.output_multi_spc = self.restart_dict['output_multi_spc'] if 'output_multi_spc' in self.restart_dict else dict() if 'running_jobs' in self.restart_dict: self.restore_running_jobs() self.initialize_output_dict() @@ -403,7 +406,10 @@ def __init__(self, # we'll attempt to infer .mol for a TS after we attain xyz for it # for a non-TS, this attribute should already be set by this point self.output[species.label]['errors'] = 'Could not infer a 2D graph (a .mol species attribute); ' - self.unique_species_labels.append(species.label) + if species.multi_species is None: + self.unique_species_labels.append(species.label) + elif species.multi_species not in self.unique_species_labels: + self.unique_species_labels.append(species.multi_species) if self._does_output_dict_contain_info() and species.label in list(self.output.keys()): self.output[species.label]['restart'] += f'Restarted ARC at {datetime.datetime.now()}; ' if species.label not in self.job_dict: @@ -419,7 +425,7 @@ def __init__(self, # conformers weren't asked for, assign initial_xyz species.initial_xyz = species.conformers[0] if species.label not in self.running_jobs: - self.running_jobs[species.label] = list() # initialize before running the first job + self.running_jobs[species.label if not species.multi_species else species.multi_species] = list() if self.output[species.label]['convergence']: continue if species.is_monoatomic(): @@ -520,7 +526,7 @@ def schedule_jobs(self): while self.running_jobs != {}: self.timer = True for label in self.unique_species_labels: - if self.output[label]['convergence'] is False: + if label in self.output and self.output[label]['convergence'] is False: # Skip unconverged species. if label in self.running_jobs: del self.running_jobs[label] @@ -588,9 +594,21 @@ def schedule_jobs(self): if not (job.job_id in self.server_job_ids and job.job_id not in self.completed_incore_jobs): successful_server_termination = self.end_job(job=job, label=label, job_name=job_name) if successful_server_termination: + multi_species = any(spc.multi_species == label for spc in self.species_list) + if multi_species: + self.multi_species_path_dict = plotter.make_multi_species_output_file(species_list=self.species_list, + label=label, + path=job.local_path_to_xyz or job.local_path_to_output_file) success = self.parse_opt_geo(label=label, job=job) if success: + if not self.job_types['sp']: + self.parse_opt_e_elect(label=label, job=job) self.spawn_post_opt_jobs(label=label, job_name=job_name) + if multi_species: + plotter.delete_multi_species_output_file(species_list=self.species_list, + label=label, + multi_species_path_dict=self.multi_species_path_dict + ) self.timer = False break elif 'freq' in job_name: @@ -727,7 +745,7 @@ def run_job(self, fine: Optional[bool] = False, irc_direction: Optional[str] = None, job_adapter: Optional[str] = None, - label: Optional[str] = None, + label: Optional[Union[str, List[str]]] = None, level_of_theory: Optional[Union[Level, dict, str]] = None, memory: Optional[int] = None, max_job_time: Optional[int] = None, @@ -739,7 +757,7 @@ def run_job(self, torsions: Optional[List[List[int]]] = None, times_rerun: int = 0, tsg: Optional[int] = None, - xyz: Optional[dict] = None, + xyz: Optional[Union[dict, List[dict]]]= None, ): """ A helper function for running (all) jobs. @@ -755,7 +773,7 @@ def run_job(self, fine (bool, optional): Whether to run an optimization job with a fine grid. `True` to use fine. irc_direction (str, optional): The direction to run the IRC computation. job_adapter (str, optional): An ESS software to use. - label (str, optional): The species label. + label (Union[str, List[str]], optional): The species label, or a list of labels in case of multispecies. level_of_theory (Level, optional): The level of theory to use. memory (int, optional): The total job allocated memory in GB. max_job_time (int, optional): The maximal allowed job time on the server in hours. @@ -767,13 +785,18 @@ def run_job(self, torsions (List[List[int]], optional): The 0-indexed atom indices of the torsion(s). trsh (str, optional): A troubleshooting keyword to be used in input files. tsg (int, optional): TSGuess number if optimizing TS guesses. - xyz (dict, optional): The 3D coordinates for the species. + xyz (Union[dict, List[dict]], optional): The 3D coordinates for the species. """ max_job_time = max_job_time or self.max_job_time # if it's None, set to default ess_trsh_methods = ess_trsh_methods if ess_trsh_methods is not None else list() - species = self.species_dict[label] if label is not None else None + species = None + if isinstance(label, str) and label in self.output: + species = self.species_dict[label] + elif isinstance(label, list): + species = [spc for spc in self.species_list if spc.label in label] + run_multi_species = all([spc.multi_species is not None for spc in species]) if isinstance(species, list) else False memory = memory if memory is not None else self.memory - checkfile = self.species_dict[label].checkfile if label is not None else None + checkfile = self.species_dict[label].checkfile if isinstance(label, str) else None if torsions is None and rotor_index is not None: torsions = species.rotors_dict[rotor_index]['torsion'] torsions = [torsions] if not isinstance(torsions[0], list) else torsions @@ -830,8 +853,10 @@ def run_job(self, torsions=torsions, tsg=tsg, xyz=xyz, + run_multi_species=run_multi_species, ) label = label or reactions[0].ts_species.label + label = species[0].multi_species if run_multi_species else label if label not in self.job_dict.keys(): self.job_dict[label] = dict() if conformer is None and tsg is None: @@ -975,7 +1000,7 @@ def end_job(self, job: 'JobAdapter', os.makedirs(r_path) shutil.copyfile(src=check_path, dst=os.path.join(r_path, 'directed_rotor_check.chk')) self.species_dict[label].checkfile = os.path.join(r_path, 'directed_rotor_check.chk') - else: + elif label in self.output: self.species_dict[label].checkfile = check_path if job.job_type == 'scan' or job.directed_scan_type == 'ess': for rotors_dict in self.species_dict[label].rotors_dict.values(): @@ -1027,10 +1052,9 @@ def run_conformer_jobs(self, labels: Optional[List[str]] = None): Args: labels (list): Labels of specific species to run conformer jobs for. - If ``None``, conformer jobs will be spawned for all species corresponding to labels in - self.unique_species_labels. + If ``None``, conformer jobs will be spawned for all species in self.species_list. """ - labels_to_consider = labels if labels is not None else self.unique_species_labels + labels_to_consider = labels if labels is not None else [spc.label for spc in self.species_list] log_info_printed = False for label in labels_to_consider: if not self.species_dict[label].is_ts and not self.output[label]['job_types']['opt'] \ @@ -1053,8 +1077,9 @@ def run_conformer_jobs(self, labels: Optional[List[str]] = None): self.species_dict[label].initial_xyz = self.species_dict[label].get_xyz() else: # Run the combinatorial method w/o fitting a force field. + n_confs = self.n_confs if self.species_dict[label].multi_species is None else 1 self.species_dict[label].generate_conformers( - n_confs=self.n_confs, + n_confs=n_confs, e_confs=self.e_confs, plot_path=os.path.join(self.project_directory, 'output', 'Species', label, 'geometry', 'conformers')) @@ -1142,8 +1167,18 @@ def run_opt_job(self, label: str, fine: bool = False): or self.species_dict[label].get_xyz(generate=False) if self.species_dict[label].initial_xyz is None: raise SpeciesError(f'Cannot execute opt job for {label} without xyz (got None for Species.initial_xyz)') - self.run_job(label=label, xyz=self.species_dict[label].initial_xyz, level_of_theory=self.opt_level, - job_type='opt', fine=fine) + if self.species_dict[label].multi_species: + key = 'fine' if fine else 'opt' + if self.output_multi_spc[self.species_dict[label].multi_species].get(key, False): + return + self.output_multi_spc[self.species_dict[label].multi_species][key] = True + label = [species.label for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species] + self.run_job(label=label, + xyz=self.species_dict[label].initial_xyz if isinstance(label, str) else None, + level_of_theory=self.opt_level, + job_type='opt', + fine=fine) def run_composite_job(self, label: str): """ @@ -1157,10 +1192,14 @@ def run_composite_job(self, label: str): if 'composite' not in self.job_dict[label].keys(): # Check whether composite jobs have been spawned yet. # We're spawning the first composite job for this species. self.job_dict[label]['composite'] = dict() - if self.species_dict[label].final_xyz is not None: - xyz = self.species_dict[label].final_xyz - else: - xyz = self.species_dict[label].initial_xyz + xyz = self.species_dict[label].final_xyz if self.species_dict[label].final_xyz is not None \ + else self.species_dict[label].initial_xyz + if self.species_dict[label].multi_species: + if self.output_multi_spc[self.species_dict[label].multi_species].get('composite', False): + return + self.output_multi_spc[self.species_dict[label].multi_species]['composite'] = True + label = [species.label for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species] self.run_job(label=label, xyz=xyz, level_of_theory=self.composite_method, job_type='composite', fine=self.job_types['fine']) @@ -1175,6 +1214,12 @@ def run_freq_job(self, label): if 'freq' not in self.job_dict[label].keys(): # Check whether freq jobs have been spawned yet. # We're spawning the first freq job for this species. self.job_dict[label]['freq'] = dict() + if self.species_dict[label].multi_species: + if self.output_multi_spc[self.species_dict[label].multi_species].get('freq', False): + return + self.output_multi_spc[self.species_dict[label].multi_species]['freq'] = True + label = [species.label for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species] if self.job_types['freq']: self.run_job(label=label, xyz=self.species_dict[label].get_xyz(generate=False), level_of_theory=self.freq_level, job_type='freq') @@ -1263,6 +1308,12 @@ def run_sp_job(self, level_of_theory='ccsd/vdz', job_type='sp') if self.job_types['sp']: + if self.species_dict[label].multi_species: + if self.output_multi_spc[self.species_dict[label].multi_species].get('sp', False): + return + self.output_multi_spc[self.species_dict[label].multi_species]['sp'] = True + label = [species.label for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species] self.run_job(label=label, xyz=self.species_dict[label].get_xyz(generate=False), level_of_theory=level, @@ -1343,6 +1394,12 @@ def run_scan_jobs(self, label: str): if torsions == scan_job.torsions and scan_job.job_name in self.running_jobs[label]: break else: + if self.species_dict[label].multi_species: + if self.output_multi_spc[self.species_dict[label].multi_species].get('scan', False): + return + self.output_multi_spc[self.species_dict[label].multi_species]['scan'] = True + label = [species.label for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species] self.run_job(label=label, xyz=self.species_dict[label].get_xyz(generate=False), level_of_theory=self.scan_level, @@ -1419,12 +1476,12 @@ def spawn_post_opt_jobs(self, return None # Spawn IRC if requested and if relevant. - if self.job_types['irc'] and self.species_dict[label].is_ts: + if label in self.output.keys() and self.job_types['irc'] and self.species_dict[label].is_ts: self.run_irc_job(label=label, irc_direction='forward') self.run_irc_job(label=label, irc_direction='reverse') # Spawn freq (or check it if this is a composite job) for polyatomic molecules. - if self.species_dict[label].number_of_atoms > 1: + if label in self.output.keys() and self.species_dict[label].number_of_atoms > 1: if 'freq' not in job_name and self.job_types['freq']: # This is either an opt or a composite job (not an optfreq job), spawn freq. self.run_freq_job(label) @@ -1438,7 +1495,7 @@ def spawn_post_opt_jobs(self, # Perceive the Molecule from xyz. # Useful for TS species where xyz might not be given at the outset to perceive a .mol attribute. - if self.species_dict[label].mol is None: + if label in self.output.keys() and self.species_dict[label].mol is None: self.species_dict[label].mol_from_xyz() # Spawn scan jobs. @@ -1457,11 +1514,11 @@ def spawn_post_opt_jobs(self, self.run_orbitals_job(label) # Spawn onedmin job. - if self.job_types['onedmin'] and not self.species_dict[label].is_ts: + if label in self.output.keys() and self.job_types['onedmin'] and not self.species_dict[label].is_ts: self.run_onedmin_job(label) # Spawn bde jobs. - if self.job_types['bde'] and self.species_dict[label].bdes is not None: + if label in self.output.keys() and self.job_types['bde'] and self.species_dict[label].bdes is not None: bde_species_list = self.species_dict[label].scissors() for bde_species in bde_species_list: if bde_species.label != 'H': @@ -1485,7 +1542,7 @@ def spawn_post_opt_jobs(self, if species.number_of_atoms > 1]) # Check whether any reaction was waiting for this species to spawn TS search jobs. - if not self.species_dict[label].is_ts: + if label in self.output.keys() and not self.species_dict[label].is_ts: self.spawn_ts_jobs() def spawn_ts_jobs(self): @@ -1843,23 +1900,26 @@ def process_conformers(self, label): 'to True)') spawn_jobs = False if spawn_jobs: - if not self.composite_method: - if self.job_types['opt']: - self.run_opt_job(label, self.fine_only) + if self.species_dict[label].multi_species is None or \ + all([species.initial_xyz is not None for species in self.species_list + if species.multi_species == self.species_dict[label].multi_species]): + if not self.composite_method: + if self.job_types['opt']: + self.run_opt_job(label, self.fine_only) + else: + # opt wasn't requested, skip directly to additional relevant job types + if self.job_types['freq']: + self.run_freq_job(label) + if self.job_types['sp']: + self.run_sp_job(label) + if self.job_types['rotors']: + self.run_scan_jobs(label) + if self.job_types['onedmin']: + self.run_onedmin_job(label) + if self.job_types['orbitals']: + self.run_orbitals_job(label) else: - # opt wasn't requested, skip directly to additional relevant job types - if self.job_types['freq']: - self.run_freq_job(label) - if self.job_types['sp']: - self.run_sp_job(label) - if self.job_types['rotors']: - self.run_scan_jobs(label) - if self.job_types['onedmin']: - self.run_onedmin_job(label) - if self.job_types['orbitals']: - self.run_orbitals_job(label) - else: - self.run_composite_job(label) + self.run_composite_job(label) def parse_conformer(self, job: 'JobAdapter', @@ -2224,6 +2284,30 @@ def parse_composite_geo(self, self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level) return False # return ``False``, so no freq / scan jobs are initiated for this unoptimized geometry + def parse_opt_e_elect(self, + label: str, + job: 'JobAdapter', + ) -> bool: + """ + Parse electronic energy for 'opt' or 'optfreq' job if it converged successfully. + + Args: + label (str): The species label. + job (JobAdapter): The optimization job object. + """ + multi_species = any(spc.multi_species == label for spc in self.species_list) + + if multi_species: + for spc in self.species_list: + if spc.multi_species == label: + self.species_dict[spc.label].e_elect = parser.parse_e_elect(path=self.multi_species_path_dict[spc.label]) + self.save_e_elect(spc.label) + else: + e_elect_value = parser.parse_e_elect(path=job.local_path_to_xyz or job.local_path_to_output_file) \ + if label in self.species_dict.keys() else dict() + self.species_dict[label].e_elect = e_elect_value + self.save_e_elect(label) + def parse_opt_geo(self, label: str, job: 'JobAdapter', @@ -2242,64 +2326,95 @@ def parse_opt_geo(self, bool: Whether the job converged successfully. """ success = False + multi_species_opt_xyzs = dict() logger.debug(f'parsing opt geo for {job.job_name}') if job.job_status[1]['status'] == 'done': - opt_xyz = parser.parse_xyz_from_file(path=job.local_path_to_xyz or job.local_path_to_output_file) + multi_species = any(spc.multi_species == label for spc in self.species_list) + species_labels = [spc.label for spc in self.species_list if spc.multi_species == label]\ + if multi_species else list() + opt_xyz = parser.parse_xyz_from_file(path=job.local_path_to_xyz or job.local_path_to_output_file) \ + if label in self.species_dict.keys() else dict() + if multi_species: + for spc in self.species_list: + if spc.multi_species == label: + multi_species_opt_xyzs[spc.label] = parser.parse_xyz_from_file(path=self.multi_species_path_dict[spc.label]) + if not job.fine and self.job_types['fine'] \ and not job.level.method_type == 'wavefunction' \ and self.species_dict[label].irc_label is None: # Run opt again using a finer grid. # Save the optimized geometry as ``initial_xyz``, since trsh looks there. - self.species_dict[label].initial_xyz = opt_xyz - self.run_job(label=label, - xyz=opt_xyz, + if multi_species: + for spc in self.species_list: + if spc.multi_species == label: + spc.initial_xyz = multi_species_opt_xyzs[spc.label] + else: + self.species_dict[label].initial_xyz = opt_xyz + self.run_job(label=species_labels if multi_species else label, + xyz=opt_xyz if not multi_species else None, level_of_theory=job.level, job_type='opt', fine=True, ) else: success = True - self.species_dict[label].final_xyz = opt_xyz + if multi_species: + for spc in self.species_list: + if spc.multi_species == label: + self.species_dict[spc.label].final_xyz = multi_species_opt_xyzs[spc.label] + self.post_opt_geo_work(spc.label, job) + else: + self.species_dict[label].final_xyz = opt_xyz + self.post_opt_geo_work(label, job) if 'optfreq' in job.job_name: self.check_freq_job(label, job) - self.output[label]['job_types']['opt'] = True - if self.job_types['fine']: - self.output[label]['job_types']['fine'] = True - self.species_dict[label].opt_level = self.opt_level.simple() - plotter.save_geo(species=self.species_dict[label], project_directory=self.project_directory) - if self.species_dict[label].is_ts: - rxn_str = f' of reaction {self.species_dict[label].rxn_label}' \ - if self.species_dict[label].rxn_label is not None else '' - else: - rxn_str = '' - logger.info(f'\nOptimized geometry for {label}{rxn_str} at {job.level.simple()}:\n' - f'{xyz_to_str(self.species_dict[label].final_xyz)}\n') self.save_restart_dict() - self.output[label]['paths']['geo'] = job.local_path_to_output_file # will be overwritten with freq - if not self.species_dict[label].is_ts: - plotter.draw_structure(species=self.species_dict[label], project_directory=self.project_directory) - if self.species_dict[label].irc_label is not None: - self.check_irc_species(label=label) - return False - is_isomorphic = self.species_dict[label].check_xyz_isomorphism( - allow_nonisomorphic_2d=self.allow_nonisomorphic_2d) - if is_isomorphic: - if 'opt passed isomorphism check' not in self.output[label]['isomorphism']: - self.output[label]['isomorphism'] += 'opt passed isomorphism check; ' + if not multi_species: + if not self.species_dict[label].is_ts: + plotter.draw_structure(species=self.species_dict[label], project_directory=self.project_directory) + if self.species_dict[label].irc_label is not None: + self.check_irc_species(label=label) + return False + is_isomorphic = self.species_dict[label].check_xyz_isomorphism( + allow_nonisomorphic_2d=self.allow_nonisomorphic_2d) + if is_isomorphic: + if 'opt passed isomorphism check' not in self.output[label]['isomorphism']: + self.output[label]['isomorphism'] += 'opt passed isomorphism check; ' + else: + self.output[label]['isomorphism'] += 'opt did not pass isomorphism check; ' + success &= is_isomorphic else: - self.output[label]['isomorphism'] += 'opt did not pass isomorphism check; ' - success &= is_isomorphic - else: - # for TSs, only use `draw_3d()`, not `show_sticks()` which gets connectivity wrong: - plotter.draw_structure(species=self.species_dict[label], - project_directory=self.project_directory, - method='draw_3d') + # for TSs, only use `draw_3d()`, not `show_sticks()` which gets connectivity wrong: + plotter.draw_structure(species=self.species_dict[label], + project_directory=self.project_directory, + method='draw_3d') elif self.trsh_ess_jobs: self.troubleshoot_opt_jobs(label=label) - if success: - return True # run freq / sp / scan jobs on this optimized geometry + return success + + def post_opt_geo_work(self, + spc_label: str, + job: 'JobAdapter'): + """ + Few steps to finish after running the opt job. + + Args: + spc_label (str): The species label. + job (JobAdapter): The optimization job object. + """ + self.output[spc_label]['job_types']['opt'] = True + if self.job_types['fine']: + self.output[spc_label]['job_types']['fine'] = True + self.species_dict[spc_label].opt_level = self.opt_level.simple() + plotter.save_geo(species=self.species_dict[spc_label], project_directory=self.project_directory) + if self.species_dict[spc_label].is_ts: + rxn_str = f' of reaction {self.species_dict[spc_label].rxn_label}' \ + if self.species_dict[spc_label].rxn_label is not None else '' else: - return False # return ``False``, so no freq / sp / scan jobs are initiated for this unoptimized geometry + rxn_str = '' + logger.info(f'\nOptimized geometry for {spc_label}{rxn_str} at {job.level.simple()}:\n' + f'{xyz_to_str(self.species_dict[spc_label].final_xyz)}\n') + self.output[spc_label]['paths']['geo'] = job.local_path_to_output_file # will be overwritten with freq def check_freq_job(self, label: str, @@ -2895,7 +3010,7 @@ def check_all_done(self, label: str): label (str): The species label. """ all_converged = True - if not self.output[label]['convergence']: + if label in self.output and not self.output[label]['convergence']: for job_type, spawn_job_type in self.job_types.items(): if spawn_job_type and not self.output[label]['job_types'][job_type] \ and not ((self.species_dict[label].is_ts and job_type in ['scan', 'conformers']) @@ -2908,7 +3023,7 @@ def check_all_done(self, label: str): logger.debug(f'Species {label} did not converge.') all_converged = False break - if all_converged: + if label in self.output and all_converged: self.output[label]['convergence'] = True if self.species_dict[label].is_ts: self.species_dict[label].make_ts_report() @@ -2937,7 +3052,7 @@ def check_all_done(self, label: str): logger.info(f'\nAll jobs for species {label} successfully converged. ' f'Run time: {self.species_dict[label].run_time}') # Todo: any TS which did not converged (any rxn not calculated) should be reported here with full status: Was the family identified? Were TS guesses found? IF so, what's wrong? - elif (not self.species_dict[label].is_ts or self.species_dict[label].ts_guesses_exhausted) and not label.startswith('IRC_'): + elif label in self.species_dict and (not self.species_dict[label].is_ts or self.species_dict[label].ts_guesses_exhausted) and not label.startswith('IRC_'): job_type_status = {key: val for key, val in self.output[label]['job_types'].items() if key in self.job_types and self.job_types[key] and (key != 'irc' or self.species_dict[label].is_ts)} @@ -3488,6 +3603,7 @@ def save_restart_dict(self): if self.save_restart and self.restart_dict is not None: logger.debug('Creating a restart file...') self.restart_dict['output'] = self.output + self.restart_dict['output_multi_spc'] = self.output_multi_spc self.restart_dict['species'] = [spc.as_dict() for spc in self.species_dict.values()] self.restart_dict['running_jobs'] = dict() for spc in self.species_dict.values(): @@ -3501,8 +3617,8 @@ def save_restart_dict(self): + [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict() for job_name in self.running_jobs[spc.label] if 'tsg' in job_name] logger.debug(f'Dumping restart dictionary:\n{self.restart_dict}') - save_yaml_file(path=self.restart_path, content=self.restart_dict) - + save_yaml_file(path=self.restart_path, content=self.restart_dict) + def make_reaction_labels_info_file(self): """ A helper function for creating the `reactions labels.info` file. @@ -3563,6 +3679,8 @@ def initialize_output_dict(self, label: Optional[str] = None): if label is None or species.label == label: if species.label not in self.output: self.output[species.label] = dict() + if species.multi_species not in self.output_multi_spc: + self.output_multi_spc[species.multi_species] = dict() if 'paths' not in self.output[species.label]: self.output[species.label]['paths'] = dict() path_keys = ['geo', 'freq', 'sp', 'composite'] diff --git a/arc/species/species.py b/arc/species/species.py index d45f1c2930..2ae0968a10 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -189,6 +189,9 @@ class ARCSpecies(object): The present species object instance represents a geometry optimization job of the IRC result in one direction. project_directory (str, optional): The path to the project directory. + multi_species: (str, optional): The multi-species set this species belongs to. Used for running a set of species + simultaneously in a single ESS input file. A species marked as multi_species + will only have one conformer considered (n_confs set to 1). Attributes: label (str): The species' label. @@ -289,6 +292,8 @@ class ARCSpecies(object): result in one direction. If a species is a transition state, then this attribute contains the labels of the two corresponding "IRC species", separated by a blank space. project_directory (str): The path to the project directory. + multi_species: (str): The multi-species set this species belongs to. Used for running a set of species + simultaneously in a single ESS input file. """ def __init__(self, @@ -311,6 +316,7 @@ def __init__(self, label: Optional[str] = None, mol: Optional[Molecule] = None, multiplicity: Optional[int] = None, + multi_species: Optional[str] = None, number_of_radicals: Optional[int] = None, occ: Optional[int] = None, optical_isomers: Optional[int] = None, @@ -347,6 +353,7 @@ def __init__(self, self.mol_list = None self.adjlist = adjlist self.multiplicity = multiplicity + self.multi_species = multi_species self.number_of_radicals = number_of_radicals self.external_symmetry = external_symmetry self.irc_label = irc_label @@ -635,6 +642,8 @@ def as_dict(self, species_dict['label'] = self.label species_dict['long_thermo_description'] = self.long_thermo_description species_dict['multiplicity'] = self.multiplicity + if self.multi_species is not None: + species_dict['multi_species'] = self.multi_species species_dict['charge'] = self.charge species_dict['compute_thermo'] = self.compute_thermo if not self.include_in_thermo_lib: @@ -806,6 +815,7 @@ def from_dict(self, species_dict): if 'xyz' in species_dict and self.initial_xyz is None and self.final_xyz is None: self.process_xyz(species_dict['xyz']) self.multiplicity = species_dict['multiplicity'] if 'multiplicity' in species_dict else None + self.multi_species = species_dict['multi_species'] if 'multi_species' in species_dict else None self.charge = species_dict['charge'] if 'charge' in species_dict else 0 self.compute_thermo = species_dict['compute_thermo'] if 'compute_thermo' in species_dict else not self.is_ts self.include_in_thermo_lib = species_dict['include_in_thermo_lib'] if 'include_in_thermo_lib' in species_dict else True diff --git a/arc/testing/mltspc_output.out b/arc/testing/mltspc_output.out new file mode 100644 index 0000000000..ae4ed9be71 --- /dev/null +++ b/arc/testing/mltspc_output.out @@ -0,0 +1,5303 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3696688. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l101.exe) + ----- + water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -0.00033 0.39781 0. + H -0.7633 -0.19954 0. + H 0.76363 -0.19828 0. + + NAtoms= 3 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 3 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 499. + Leave Link 101 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 -0.000328 0.397815 0.000000 + 2 1 10011000 -0.763303 -0.199538 0.000000 + 3 1 10011000 0.763632 -0.198277 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.969000 0.000000 + 3 H 0.969000 1.526936 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 0.000000 0.000000 0.119345 + 2 1 10011000 0.000000 0.763468 -0.477378 + 3 1 10011000 0.000000 -0.763468 -0.477378 + --------------------------------------------------------------------- + Rotational constants (GHZ): 792.8710505 430.1505895 278.8617459 + Leave Link 202 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 2 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 0 symmetry adapted cartesian basis functions of B1 symmetry. + There are 1 symmetry adapted cartesian basis functions of B2 symmetry. + There are 2 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 0 symmetry adapted basis functions of B1 symmetry. + There are 1 symmetry adapted basis functions of B2 symmetry. + 3 basis functions, 3 primitive gaussians, 3 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 2.5309875879 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 3 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.02318444 0.01222656 0.02318444 0.01222656 0.0008146 ---- + 2 0 0 F F 7.96D-02 0.02318444 0.01222656 0.00184474 0.00097284 0.0000913 ---- + 3 0 0 F T 7.00D+00 0.00306302 0.00186517 0.02410100 0.01319941 0.0000873 ---- + 4 0 0 F F -2.02D-01 0.00306302 0.00186517 0.00486308 0.00266337 0.0000056 ---- + 5 0 0 F T 8.42D+02 0.00002610 0.00001235 0.01987199 0.01053604 0.0000000 ++-- + 6 0 0 T T 1.00D+00 0.02075082 0.00984158 0.02075082 0.00984158 0.0004597 ---- + 7 0 0 T F 5.00D-01 0.02075082 0.00984158 0.01037541 0.00492079 0.0004123 ---- + 8 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00518771 0.00246039 0.0001035 ---- + 9 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00259385 0.00123020 0.0000260 ---- + 10 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00129693 0.00061510 0.0000066 ---- + 11 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00064846 0.00030755 0.0000017 ---- + 12 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00032423 0.00015377 0.0000004 --++ + 13 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00016212 0.00007689 0.0000001 --++ + 14 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00008106 0.00003844 0.0000000 --++ + 15 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00004053 0.00001922 0.0000000 --++ + 16 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00002026 0.00000961 0.0000000 --++ + 17 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00001013 0.00000481 0.0000000 --++ + 18 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00000507 0.00000240 0.0000000 --++ + 19 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00000253 0.00000120 0.0000000 --++ + 20 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00000127 0.00000060 0.0000000 --++ + 21 0 0 T F 5.00D-01 0.02075082 0.00984158 0.00000063 0.00000030 0.0000000 --++ + 22 0 0 T T 1.00D+00 0.00002671 0.00001264 0.00000010 0.00000005 0.0000000 ++++ + 23 0 0 F T 1.00D+00 0.00002609 0.00001235 0.00002607 0.00001234 0.0000000 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.000000000 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 195.421389429 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -195.421389429 + Harmonic stretch III 0.000000001 + UFF 3-term bend 0.000000000 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.000000000 + Stretching 0.000000001 + Bending 0.000000000 + Energy= 7.267946252E-10 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000000022 0.000026088 0.000000000 + 2 1 -0.000013255 -0.000013055 0.000000000 + 3 1 0.000013277 -0.000013033 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000026088 RMS 0.000012351 + Leave Link 716 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12351D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+00 + ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 3. + Linear search not attempted -- first point. + ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 + Y1 0.76365 0.00003 0.00000 0.00003 0.00003 0.76368 + Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + X2 -1.47939 -0.00001 0.00000 -0.00001 -0.00001 -1.47941 + Y2 -0.38305 -0.00001 0.00000 -0.00001 -0.00001 -0.38306 + Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + X3 1.48002 0.00001 0.00000 0.00001 0.00001 1.48004 + Y3 -0.38061 -0.00001 0.00000 -0.00001 -0.00001 -0.38062 + Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000026 0.000450 YES + RMS Force 0.000012 0.000300 YES + Maximum Displacement 0.000026 0.001800 YES + RMS Displacement 0.000012 0.001200 YES + Predicted change in Energy=-6.864290D-10 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 3 0.020 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 -0.000334 0.404108 0.000000 + 2 1 10011000 -0.782861 -0.202700 0.000000 + 3 1 10011000 0.783194 -0.201408 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990235 0.000000 + 3 H 0.990235 1.566055 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + RotChk: IX=0 Diff= 3.00D-12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 0.000000 0.000000 0.121232 + 2 1 10011000 0.000000 0.783028 -0.484930 + 3 1 10011000 0.000000 -0.783028 -0.484930 + --------------------------------------------------------------------- + Rotational constants (GHZ): 768.3692190 408.9290178 266.8894425 + Leave Link 202 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\H2O1\JINTAOWU\10-Dec-2023\0\\#P opt guess= + mix uff IOp(2/9=2000)\\water\\0,1\O,-0.0003335149,0.4041079055,0.\H,-0 + .7828605604,-0.2027001957,0.\H,0.7831940833,-0.2014077027,0.\\Version= + EM64L-G09RevD.01\HF=0.\RMSD=0.000e+00\RMSF=1.235e-05\Dipole=0.,0.,0.\P + G=C02V [C2(O1),SGV(H2)]\\@ + + + IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY + OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE + LIMITATIONS OF HUMAN INTELLIGENCE. + + -- ALFRED NORTH WHITEHEAD + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:45 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3696839. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l101.exe) + ---------- + ethylamine + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 1.14153 -0.29339 -0.72919 + C 0.2383 -0.28342 0.41386 + C -1.10176 0.31612 0.02538 + H 1.29801 0.66054 -1.05225 + H 2.05111 -0.64942 -0.43846 + H 0.68266 0.29655 1.22945 + H 0.09477 -1.30826 0.77088 + H -1.57472 -0.25818 -0.77844 + H -1.77954 0.31373 0.88506 + H -0.99052 1.35186 -0.313 + + NAtoms= 10 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 10 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 14 12 12 1 1 1 1 1 1 1 + AtmWgt= 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 0 0 1 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 1527. + Leave Link 101 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 1.5 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 10071003 1.141530 -0.293393 -0.729193 + 2 6 10061003 0.238303 -0.283422 0.413863 + 3 6 10061003 -1.101764 0.316120 0.025377 + 4 1 10011000 1.298014 0.660536 -1.052254 + 5 1 10011000 2.051110 -0.649420 -0.438460 + 6 1 10011000 0.682661 0.296547 1.229454 + 7 1 10011000 0.094768 -1.308261 0.770879 + 8 1 10011000 -1.574722 -0.258176 -0.778444 + 9 1 10011000 -1.779541 0.313730 0.885061 + 10 1 10011000 -0.990519 1.351861 -0.312999 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.456879 0.000000 + 3 C 2.444024 1.518601 0.000000 + 4 H 1.019233 2.040476 2.653082 0.000000 + 5 H 1.019125 2.036340 3.329869 1.630914 0.000000 + 6 H 2.096399 1.094992 2.152755 2.391096 2.355726 + 7 H 2.091861 1.094695 2.150831 2.940710 2.392456 + 8 H 2.716927 2.170090 1.095278 3.028468 3.662693 + 9 H 3.392208 2.156458 1.094734 3.653055 4.165724 + 10 H 2.725016 2.170825 1.095278 2.502361 3.643127 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 1.769553 0.000000 + 8 H 3.071669 2.508042 0.000000 + 9 H 2.486230 2.481316 1.770953 0.000000 + 10 H 2.508462 3.070649 1.774867 1.770768 0.000000 + Stoichiometry C2H7N + Framework group C1[X(C2H7N)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 10071003 -1.199825 -0.320309 -0.130026 + 2 6 10061003 -0.052627 0.559334 0.050699 + 3 6 10061003 1.240339 -0.233686 -0.023509 + 4 1 10011000 -1.212445 -1.024822 0.606410 + 5 1 10011000 -2.058739 0.218094 -0.025119 + 6 1 10011000 -0.124279 1.063775 1.019932 + 7 1 10011000 -0.059536 1.328138 -0.728564 + 8 1 10011000 1.343181 -0.734166 -0.992311 + 9 1 10011000 2.099437 0.432665 0.104437 + 10 1 10011000 1.284885 -0.995410 0.762255 + --------------------------------------------------------------------- + Rotational constants (GHZ): 32.8705480 9.0076410 7.9017644 + Leave Link 202 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 10 symmetry adapted cartesian basis functions of A symmetry. + There are 10 symmetry adapted basis functions of A symmetry. + 10 basis functions, 10 primitive gaussians, 10 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 18.1865930785 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 10 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.02425636 0.00915667 0.02425636 0.00915667 0.0045173 ---- + 2 0 0 F F 2.78D-01 0.02425636 0.00915667 0.00674621 0.00254666 0.0029822 ---- + 3 0 0 F T 2.42D+00 0.01421569 0.00436412 0.02682341 0.01170333 0.0029055 ---- + 4 0 0 F F -3.49D-01 0.01421569 0.00436412 0.00937455 0.00409021 0.0025855 ---- + 5 0 0 F T 2.49D+00 0.00789236 0.00257589 0.01548506 0.00761312 0.0024554 ---- + 6 0 0 F F -3.54D-01 0.00789236 0.00257589 0.00547908 0.00269375 0.0023434 ---- + 7 0 0 F T 5.14D+00 0.00232419 0.00088545 0.01190754 0.00491937 0.0022954 ---- + 8 0 0 F F -4.43D-01 0.00232419 0.00088545 0.00527739 0.00218025 0.0022831 ---- + 9 0 0 F T 3.01D+00 0.00137059 0.00069366 0.00771408 0.00273912 0.0022618 ---- + 10 0 0 F T 4.20D+00 0.00087212 0.00047825 0.00649964 0.00273912 0.0022407 ---- + 11 0 0 F F -1.50D-01 0.00087212 0.00047825 0.00097529 0.00041101 0.0022292 ---- + 12 0 0 F T 2.11D+00 0.00162959 0.00058335 0.00497642 0.00232811 0.0022288 ---- + 13 0 0 F F 8.76D-02 0.00162959 0.00058335 0.00043597 0.00020396 0.0022172 --++ + 14 0 0 F T 2.43D+00 0.00160438 0.00051880 0.00568954 0.00253206 0.0022171 ---- + 15 0 0 F F 1.96D-01 0.00160438 0.00051880 0.00111726 0.00049722 0.0022057 ---- + 16 0 0 F T 3.73D+00 0.00087771 0.00042337 0.00792649 0.00302929 0.0022054 ---- + 17 0 0 F F -2.65D-01 0.00087771 0.00042337 0.00210137 0.00080309 0.0021990 ---- + 18 0 0 F T 1.96D+00 0.00124300 0.00047678 0.00658193 0.00222620 0.0021980 ---- + 19 0 0 F F 1.90D+00 0.00124300 0.00047678 0.01248860 0.00422401 0.0021870 ---- + 20 0 0 F T 1.63D+00 0.00207868 0.00087866 0.01987130 0.00645022 0.0021787 ---- + 21 0 0 F F 8.83D-01 0.00207868 0.00087866 0.01754636 0.00569554 0.0021513 ---- + 22 0 0 F T 5.80D+00 0.00139200 0.00060423 0.04265708 0.01214576 0.0021438 ---- + 23 0 0 F F -3.95D-02 0.00139200 0.00060423 0.00168379 0.00047943 0.0021136 ---- + 24 0 0 F T 2.36D+00 0.00225630 0.00091555 0.04183824 0.01166633 0.0021135 ---- + 25 0 0 F F 1.16D-01 0.00225630 0.00091555 0.00486414 0.00135634 0.0020798 ---- + 26 0 0 F T 1.01D+01 0.00128792 0.00050143 0.04453731 0.01302267 0.0020794 ---- + 27 0 0 T F 1.44D-01 0.00128792 0.00050143 0.00642598 0.00187895 0.0022631 ---- + 28 0 0 F T 2.74D+00 0.00088140 0.00033936 0.00557935 0.00187895 0.0020739 ---- + 29 0 0 F F 1.68D-01 0.00088140 0.00033936 0.00093516 0.00031493 0.0020685 ---- + 30 0 0 F T 2.31D+00 0.00104649 0.00038173 0.00591547 0.00219388 0.0020684 ---- + 31 0 0 F T 7.61D+00 0.00040810 0.00018569 0.00474297 0.00219388 0.0020633 ---- + 32 0 0 T F 3.41D-01 0.00040810 0.00018569 0.00161930 0.00074901 0.0020670 ---- + 33 0 0 F T 2.83D+00 0.00039229 0.00015812 0.00193418 0.00074901 0.0020619 ---- + 34 0 0 F F -3.35D-01 0.00039229 0.00015812 0.00064816 0.00025100 0.0020614 ---+ + 35 0 0 F T 2.86D+00 0.00028632 0.00011266 0.00130905 0.00049801 0.0020612 ---- + 36 0 0 F T 4.40D+00 0.00018776 0.00007925 0.00098825 0.00049801 0.0020607 ---- + 37 0 0 F T 1.84D+00 0.00026909 0.00010899 0.00106211 0.00049801 0.0020604 ---- + 38 0 0 F F -3.86D-01 0.00026909 0.00010899 0.00040997 0.00019223 0.0020604 --++ + 39 0 0 F T 2.69D+00 0.00023994 0.00011167 0.00058691 0.00030578 0.0020603 ---- + 40 0 0 F T 1.82D+00 0.00030738 0.00012330 0.00052311 0.00030578 0.0020602 ---- + 41 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00026156 0.00015289 0.0020609 --++ + 42 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00013078 0.00007645 0.0020604 --++ + 43 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00006539 0.00003822 0.0020603 --++ + 44 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00003269 0.00001911 0.0020603 --++ + 45 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00001635 0.00000956 0.0020602 --++ + 46 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00000817 0.00000478 0.0020602 --++ + 47 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00000409 0.00000239 0.0020602 --++ + 48 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00000204 0.00000119 0.0020602 --++ + 49 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00000102 0.00000060 0.0020602 --++ + 50 0 0 T F 5.00D-01 0.00030738 0.00012330 0.00000051 0.00000030 0.0020602 --++ + 51 0 0 T T 1.00D+00 0.00030755 0.00012339 0.00028774 0.00012072 0.0020602 --++ + 52 0 0 F T 3.55D+00 0.00008916 0.00004229 0.00022835 0.00012072 0.0020599 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.001624302 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 451.786360040 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -451.786360040 + Harmonic stretch III 0.000126425 + UFF 3-term bend 0.000248401 + UFF torsion w/ sp3 V 0.000060817 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.001624302 + Stretching 0.000126425 + Bending 0.000248401 + Torsion 0.000060817 + Energy= 2.059944177E-03 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000024806 -0.000037488 -0.000005163 + 2 6 -0.000028072 -0.000027045 0.000084198 + 3 6 0.000101472 -0.000004472 0.000036478 + 4 1 -0.000011850 0.000099870 0.000018422 + 5 1 0.000015247 -0.000012106 -0.000030362 + 6 1 -0.000024939 0.000006771 0.000022684 + 7 1 -0.000036893 0.000013519 -0.000045870 + 8 1 -0.000049884 -0.000040233 -0.000029793 + 9 1 0.000052818 0.000042114 0.000007924 + 10 1 0.000006906 -0.000040930 -0.000058520 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000101472 RMS 0.000042291 + Leave Link 716 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42291D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-5.36568585D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.12783 -0.00002 0.00000 -0.00002 -0.00002 2.12781 + Y1 -0.52588 -0.00004 0.00000 -0.00004 -0.00004 -0.52592 + Z1 -1.42764 -0.00001 0.00000 -0.00001 -0.00001 -1.42765 + X2 0.45744 -0.00003 0.00000 -0.00003 -0.00003 0.45741 + Y2 -0.49257 -0.00003 0.00000 -0.00003 -0.00003 -0.49259 + Z2 0.76613 0.00008 0.00000 0.00008 0.00008 0.76622 + X3 -2.11389 0.00010 0.00000 0.00010 0.00010 -2.11379 + Y3 0.58667 0.00000 0.00000 0.00000 0.00000 0.58667 + Z3 0.04728 0.00004 0.00000 0.00004 0.00004 0.04732 + X4 2.59553 -0.00001 0.00000 -0.00001 -0.00001 2.59552 + Y4 1.34150 0.00010 0.00000 0.00010 0.00010 1.34160 + Z4 -1.87709 0.00002 0.00000 0.00002 0.00002 -1.87707 + X5 3.81059 0.00002 0.00000 0.00002 0.00002 3.81060 + Y5 -1.40918 -0.00001 0.00000 -0.00001 -0.00001 -1.40919 + Z5 -0.88625 -0.00003 0.00000 -0.00003 -0.00003 -0.88628 + X6 1.30592 -0.00002 0.00000 -0.00002 -0.00002 1.30589 + Y6 0.66687 0.00001 0.00000 0.00001 0.00001 0.66688 + Z6 2.30174 0.00002 0.00000 0.00002 0.00002 2.30176 + X7 0.19975 -0.00004 0.00000 -0.00004 -0.00004 0.19971 + Y7 -2.45353 0.00001 0.00000 0.00001 0.00001 -2.45352 + Z7 1.47528 -0.00005 0.00000 -0.00005 -0.00005 1.47524 + X8 -2.96946 -0.00005 0.00000 -0.00005 -0.00005 -2.96951 + Y8 -0.55382 -0.00004 0.00000 -0.00004 -0.00004 -0.55386 + Z8 -1.49300 -0.00003 0.00000 -0.00003 -0.00003 -1.49303 + X9 -3.38940 0.00005 0.00000 0.00005 0.00005 -3.38935 + Y9 0.54109 0.00004 0.00000 0.00004 0.00004 0.54114 + Z9 1.71295 0.00001 0.00000 0.00001 0.00001 1.71296 + X10 -1.91122 0.00001 0.00000 0.00001 0.00001 -1.91121 + Y10 2.57497 -0.00004 0.00000 -0.00004 -0.00004 2.57493 + Z10 -0.59430 -0.00006 0.00000 -0.00006 -0.00006 -0.59436 + Item Value Threshold Converged? + Maximum Force 0.000101 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000101 0.001800 YES + RMS Displacement 0.000042 0.001200 YES + Predicted change in Energy=-2.682843D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 4 0.024 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 10071003 1.126002 -0.278283 -0.755476 + 2 6 10061003 0.242066 -0.260655 0.405419 + 3 6 10061003 -1.118622 0.310452 0.025020 + 4 1 10011000 1.373495 0.709894 -0.993314 + 5 1 10011000 2.016475 -0.745706 -0.468983 + 6 1 10011000 0.691062 0.352894 1.218028 + 7 1 10011000 0.105702 -1.298353 0.780687 + 8 1 10011000 -1.571372 -0.293071 -0.790062 + 9 1 10011000 -1.793596 0.286335 0.906456 + 10 1 10011000 -1.011374 1.362617 -0.314491 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.459223 0.000000 + 3 C 2.448289 1.523923 0.000000 + 4 H 1.046095 2.044151 2.721619 0.000000 + 5 H 1.045709 2.036758 3.344899 1.675446 0.000000 + 6 H 2.117139 1.112823 2.167955 2.341624 2.410322 + 7 H 2.107451 1.111862 2.158300 2.964361 2.349073 + 8 H 2.697636 2.172276 1.110668 3.117610 3.630512 + 9 H 3.406591 2.166600 1.110450 3.717391 4.180141 + 10 H 2.730457 2.173567 1.110775 2.564069 3.692799 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 1.805694 0.000000 + 8 H 3.093268 2.508072 0.000000 + 9 H 2.505001 2.476769 1.806452 0.000000 + 10 H 2.503287 3.086752 1.811372 1.805814 0.000000 + Stoichiometry C2H7N + Framework group C1[X(C2H7N)] + Deg. of freedom 24 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.99D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 10071003 -1.197096 -0.330748 -0.132220 + 2 6 10061003 -0.052882 0.553798 0.061908 + 3 6 10061003 1.247231 -0.235846 -0.030327 + 4 1 10011000 -1.272854 -0.955855 0.703134 + 5 1 10011000 -2.058700 0.261801 -0.137627 + 6 1 10011000 -0.118655 1.050873 1.055370 + 7 1 10011000 -0.055368 1.338078 -0.726214 + 8 1 10011000 1.318090 -0.740212 -1.017331 + 9 1 10011000 2.111233 0.452361 0.083559 + 10 1 10011000 1.289831 -0.999517 0.775162 + --------------------------------------------------------------------- + Rotational constants (GHZ): 32.3241700 8.9175360 7.8747587 + Leave Link 202 at Sun Dec 10 04:21:45 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C2H7N1\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\ethylamine\\0,1\N,1.1260016666,-0.2782831944, + -0.7554764009\C,0.2420659825,-0.2606553532,0.4054191683\C,-1.118622320 + 6,0.3104523368,0.0250201386\H,1.3734954141,0.7098937381,-0.9933143676\ + H,2.0164752243,-0.7457064505,-0.4689826029\H,0.6910620917,0.3528944984 + ,1.2180284377\H,0.1057022402,-1.2983529937,0.7806871454\H,-1.571371861 + 7,-0.293071184,-0.7900624115\H,-1.7935957191,0.2863349458,0.9064556816 + \H,-1.0113738382,1.3626169866,-0.3144911887\\Version=EM64L-G09RevD.01\ + HF=0.0020599\RMSD=0.000e+00\RMSF=4.229e-05\Dipole=0.,0.,0.\PG=C01 [X(C + 2H7N1)]\\@ + + + IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY + OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE + LIMITATIONS OF HUMAN INTELLIGENCE. + + -- ALFRED NORTH WHITEHEAD + Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:45 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3696990. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l101.exe) + --------- + acetylene + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.57167 0.44861 0.00507 + C -0.57167 0.0834 -0.00507 + H 1.58691 0.77289 0.01406 + H -1.58691 -0.24089 -0.01406 + + NAtoms= 4 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 4 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 573. + Leave Link 101 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 4.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061001 0.571674 0.448607 0.005066 + 2 6 10061001 -0.571674 0.083399 -0.005066 + 3 1 10011000 1.586906 0.772893 0.014063 + 4 1 10011000 -1.586906 -0.240887 -0.014063 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.200302 0.000000 + 3 H 1.065804 2.266107 0.000000 + 4 H 2.266107 1.065804 3.331911 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061001 0.000000 0.000000 0.600151 + 2 6 10061001 0.000000 0.000000 -0.600151 + 3 1 10011000 0.000000 0.000000 1.665955 + 4 1 10011000 0.000000 0.000000 -1.665955 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.4935741 35.4935741 + Leave Link 202 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 2 symmetry adapted cartesian basis functions of AG symmetry. + There are 0 symmetry adapted cartesian basis functions of B1G symmetry. + There are 0 symmetry adapted cartesian basis functions of B2G symmetry. + There are 0 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 0 symmetry adapted cartesian basis functions of B2U symmetry. + There are 0 symmetry adapted cartesian basis functions of B3U symmetry. + There are 2 symmetry adapted basis functions of AG symmetry. + There are 0 symmetry adapted basis functions of B1G symmetry. + There are 0 symmetry adapted basis functions of B2G symmetry. + There are 0 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 0 symmetry adapted basis functions of B2U symmetry. + There are 0 symmetry adapted basis functions of B3U symmetry. + 4 basis functions, 4 primitive gaussians, 4 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 4.8423937220 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 4 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.01066971 0.00477176 0.01066971 0.00477176 0.0000477 ---- + 2 0 0 F F -3.85D-01 0.01066971 0.00477176 0.00410342 0.00183515 -0.0000035 ---- + 3 0 0 F T 4.22D+00 0.00153885 0.00068821 0.00691829 0.00293661 -0.0000363 ---- + 4 0 0 F F -8.60D-02 0.00153885 0.00068821 0.00059507 0.00025259 -0.0000472 ---+ + MMCGO1: length 4.52D-18 force 1.94D-11 so reinitializing CG. + 5 0 0 F T 2.03D+02 0.00000000 0.00000000 0.00000029 0.00000012 -0.0000473 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.018078045 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 395.154915356 + Non-direct Coulomb + vdW (small) -0.018125368 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -395.154915356 + Harmonic stretch III 0.000000004 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals -0.000047323 + Stretching 0.000000004 + Energy= -4.731909710E-05 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000001 0.000000000 0.000000000 + 2 6 0.000000001 0.000000000 0.000000000 + 3 1 0.000000000 0.000000000 0.000000000 + 4 1 0.000000000 0.000000000 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000001 RMS 0.000000001 + Leave Link 716 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .60773D-09 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+00 + ClnCor: largest displacement from symmetrization is 5.96D-13 for atom 2. + Linear search not attempted -- first point. + ClnCor: largest displacement from symmetrization is 6.74D-13 for atom 2. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 1.08485 0.00000 0.00000 0.00000 0.00000 1.08485 + Y1 0.84920 0.00000 0.00000 0.00000 0.00000 0.84920 + Z1 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 + X2 -1.08485 0.00000 0.00000 0.00000 0.00000 -1.08485 + Y2 0.15615 0.00000 0.00000 0.00000 0.00000 0.15615 + Z2 -0.00961 0.00000 0.00000 0.00000 0.00000 -0.00961 + X3 2.99000 0.00000 0.00000 0.00000 0.00000 2.99000 + Y3 1.45774 0.00000 0.00000 0.00000 0.00000 1.45774 + Z3 0.02650 0.00000 0.00000 0.00000 0.00000 0.02650 + X4 -2.99000 0.00000 0.00000 0.00000 0.00000 -2.99000 + Y4 -0.45239 0.00000 0.00000 0.00000 0.00000 -0.45239 + Z4 -0.02650 0.00000 0.00000 0.00000 0.00000 -0.02650 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000000 0.001800 YES + RMS Displacement 0.000000 0.001200 YES + Predicted change in Energy=-2.215910D-18 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 3 0.005 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061001 0.574077 0.449375 0.005087 + 2 6 10061001 -0.574077 0.082631 -0.005087 + 3 1 10011000 1.582239 0.771402 0.014021 + 4 1 10011000 -1.582239 -0.239396 -0.014021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.205347 0.000000 + 3 H 1.058382 2.263729 0.000000 + 4 H 2.263729 1.058382 3.322110 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + RotChk: IX=0 Diff= 4.61D-16 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061001 0.000000 0.000000 0.602673 + 2 6 10061001 0.000000 0.000000 -0.602673 + 3 1 10011000 0.000000 0.000000 1.661055 + 4 1 10011000 0.000000 0.000000 -1.661055 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.3942751 35.3942751 + Leave Link 202 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C2H2\JINTAOWU\10-Dec-2023\0\\#P opt guess= + mix uff IOp(2/9=2000)\\acetylene\\0,1\C,0.574076695,0.4493748837,0.005 + 0873528\C,-0.574076695,0.0826313149,-0.0050873385\H,1.5822386905,0.771 + 4023508,0.0140214702\H,-1.5822386905,-0.2393961522,-0.0140214559\\Vers + ion=EM64L-G09RevD.01\HF=-0.0000473\RMSD=0.000e+00\RMSF=6.077e-10\Dipol + e=0.,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ + + + BLESSED ARE THOSE WHO NOUGHT EXPECT, + FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT + Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:46 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697141. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l101.exe) + ------------ + formaldehyde + ------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H -0.75972 -0.80349 0.0749 + C -0.01206 0.0023 0.00112 + H -0.41411 1.02749 0.03393 + O 1.1859 -0.22631 -0.10996 + + NAtoms= 4 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 4 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 1 12 1 16 + AtmWgt= 1.0078250 12.0000000 1.0078250 15.9949146 + NucSpn= 1 0 1 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 + AtZNuc= 1.0000000 6.0000000 1.0000000 8.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 621. + Leave Link 101 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 4.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 10011000 -0.759724 -0.803491 0.074905 + 2 6 10061002 -0.012064 0.002302 0.001119 + 3 1 10011000 -0.414115 1.027495 0.033934 + 4 8 10081002 1.185902 -0.226306 -0.109957 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 H 0.000000 + 2 C 1.101700 0.000000 + 3 H 1.863769 1.101700 0.000000 + 4 O 2.037836 1.224632 2.037836 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 10011000 0.000000 -0.931884 -1.126510 + 2 6 10061002 0.000000 0.000000 -0.538859 + 3 1 10011000 0.000000 0.931884 -1.126510 + 4 8 10081002 0.000000 0.000000 0.685772 + --------------------------------------------------------------------- + Rotational constants (GHZ): 288.7208191 37.7190691 33.3607532 + Leave Link 202 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 3 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 0 symmetry adapted cartesian basis functions of B1 symmetry. + There are 1 symmetry adapted cartesian basis functions of B2 symmetry. + There are 3 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 0 symmetry adapted basis functions of B1 symmetry. + There are 1 symmetry adapted basis functions of B2 symmetry. + 4 basis functions, 4 primitive gaussians, 4 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 4.9723903574 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 4 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.01894302 0.00805206 0.01894302 0.00805206 0.0010917 ---- + 2 0 0 F F 5.72D-01 0.01894302 0.00805206 0.01083428 0.00460530 0.0005617 ---- + 3 0 0 F T 1.32D+00 0.02048878 0.00715206 0.03444923 0.01265736 0.0004810 ---- + 4 0 0 F F -6.30D-02 0.02048878 0.00715206 0.00217096 0.00079765 0.0001022 ---- + 5 0 0 F T 6.08D+00 0.00435250 0.00183620 0.02604550 0.01185970 0.0001005 ---- + 6 0 0 F F -1.85D-01 0.00435250 0.00183620 0.00481883 0.00219423 0.0000053 ---- + 7 0 0 F T 8.35D+01 0.00033389 0.00011550 0.02736764 0.00966547 0.0000001 ---- + 8 0 0 T T 1.00D+00 0.04102050 0.01477670 0.04102050 0.01477670 0.0008141 ---- + 9 0 0 T F 5.00D-01 0.04102050 0.01477670 0.02051025 0.00738835 0.0021665 ---- + 10 0 0 T F 5.00D-01 0.04102050 0.01477670 0.01025513 0.00369417 0.0005468 ---- + 11 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00512756 0.00184709 0.0001393 ---- + 12 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00256378 0.00092354 0.0000361 ---- + 13 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00128189 0.00046177 0.0000097 ---- + 14 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00064095 0.00023089 0.0000028 ---+ + 15 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00032047 0.00011544 0.0000009 --++ + 16 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00016024 0.00005772 0.0000004 --++ + 17 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00008012 0.00002886 0.0000002 --++ + 18 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00004006 0.00001443 0.0000001 --++ + 19 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00002003 0.00000722 0.0000001 --++ + 20 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00001001 0.00000361 0.0000001 --++ + 21 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00000501 0.00000180 0.0000001 --++ + 22 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00000250 0.00000090 0.0000001 --++ + 23 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00000125 0.00000045 0.0000001 --++ + 24 0 0 T F 5.00D-01 0.04102050 0.01477670 0.00000063 0.00000023 0.0000001 --++ + 25 0 0 T T 1.00D+00 0.00033491 0.00011585 0.00007028 0.00003223 0.0000001 --++ + 26 0 0 F T 1.00D+00 0.00033556 0.00011625 0.00033579 0.00011630 0.0000001 --++ + 27 0 0 F T 1.88D+00 0.00019160 0.00007542 0.00028924 0.00011630 0.0000000 --++ + 28 0 0 T F 5.00D-01 0.00019160 0.00007542 0.00014462 0.00005815 0.0000001 --++ + 29 0 0 T F 5.00D-01 0.00019160 0.00007542 0.00007231 0.00002908 0.0000001 --++ + 30 0 0 T F 5.00D-01 0.00019160 0.00007542 0.00003615 0.00001454 0.0000000 --++ + 31 0 0 T F 5.00D-01 0.00019160 0.00007542 0.00001808 0.00000727 0.0000000 --++ + 32 0 0 T F 5.00D-01 0.00019160 0.00007542 0.00000904 0.00000363 0.0000000 --++ + 33 0 0 F T -2.73D-04 0.00019726 0.00007872 0.00019726 0.00007872 0.0000000 --++ + 34 0 0 F T -1.77D-04 0.00014872 0.00005119 0.00014872 0.00005119 0.0000000 -+++ + 35 0 0 F T -1.15D-04 0.00008445 0.00003334 0.00008445 0.00003334 0.0000000 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.000000000 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 224.046443824 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -224.046443824 + Harmonic stretch III 0.000000005 + UFF 2-term bend 0.000000000 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.000000000 + Stretching 0.000000005 + Bending 0.000000000 + Energy= 5.134822677E-09 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000002263 0.000003979 0.000000193 + 2 6 -0.000076797 0.000014655 0.000007121 + 3 1 -0.000003556 -0.000002869 0.000000346 + 4 8 0.000082616 -0.000015766 -0.000007660 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000082616 RMS 0.000033339 + Leave Link 716 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .33339D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-1.33378414D-08 EMin= 1.00000000D+00 + ClnCor: largest displacement from symmetrization is 1.24D-14 for atom 4. + Linear search not attempted -- first point. + ClnCor: largest displacement from symmetrization is 3.71D-13 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -1.39378 0.00000 0.00000 0.00000 0.00000 -1.39378 + Y1 -1.54034 0.00000 0.00000 0.00000 0.00000 -1.54033 + Z1 0.13773 0.00000 0.00000 0.00000 0.00000 0.13773 + X2 -0.06239 -0.00008 0.00000 -0.00008 -0.00008 -0.06247 + Y2 0.01191 0.00001 0.00000 0.00001 0.00001 0.01192 + Z2 0.00579 0.00001 0.00000 0.00001 0.00001 0.00579 + X3 -0.73558 0.00000 0.00000 0.00000 0.00000 -0.73558 + Y3 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 + Z3 0.05970 0.00000 0.00000 0.00000 0.00000 0.05970 + X4 2.19175 0.00008 0.00000 0.00008 0.00008 2.19183 + Y4 -0.41825 -0.00002 0.00000 -0.00002 -0.00002 -0.41827 + Z4 -0.20322 -0.00001 0.00000 -0.00001 -0.00001 -0.20323 + Item Value Threshold Converged? + Maximum Force 0.000083 0.000450 YES + RMS Force 0.000033 0.000300 YES + Maximum Displacement 0.000083 0.001800 YES + RMS Displacement 0.000033 0.001200 YES + Predicted change in Energy=-6.668921D-09 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 4 0.027 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 10011000 -0.737554 -0.815111 0.072884 + 2 6 10061002 -0.033017 0.006301 0.003061 + 3 1 10011000 -0.389253 1.030140 0.031594 + 4 8 10081002 1.159824 -0.221330 -0.107539 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 H 0.000000 + 2 C 1.084419 0.000000 + 3 H 1.878289 1.084419 0.000000 + 4 O 1.996289 1.219393 1.996289 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + RotChk: IX=3 Diff= 1.34D-13 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 10011000 0.000000 -0.939144 -1.084114 + 2 6 10061002 0.000000 0.000000 -0.541922 + 3 1 10011000 0.000000 0.939144 -1.084114 + 4 8 10081002 0.000000 0.000000 0.677470 + --------------------------------------------------------------------- + Rotational constants (GHZ): 284.2741880 38.6358779 34.0131323 + Leave Link 202 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C1H2O1\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\formaldehyde\\0,1\H,-0.7375539755,-0.81511079 + 28,0.0728837778\C,-0.0330173,0.0063007003,0.0030613756\H,-0.3892526415 + ,1.0301396533,0.0315940877\O,1.1598239032,-0.2213295643,-0.1075392351\ + \Version=EM64L-G09RevD.01\HF=0.\RMSD=0.000e+00\RMSF=3.334e-05\Dipole=0 + .,0.,0.\PG=C02V [C2(C1O1),SGV(H2)]\\@ + + + BLESSED ARE THOSE WHO NOUGHT EXPECT, + FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT + Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:46 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697292. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:46 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l101.exe) + ----------- + methylamine + ----------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.57423 -0.0167 0.01229 + N 0.82084 0.08279 -0.37769 + H -1.05737 -0.84068 -0.52007 + H -1.10211 0.9088 -0.23383 + H -0.66133 -0.19491 1.08785 + H 0.88048 0.26966 -1.37781 + H 1.2789 -0.81549 -0.22941 + + NAtoms= 7 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 7 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 12 14 1 1 1 1 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 2 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 1044. + Leave Link 101 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 4.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -0.574229 -0.016698 0.012292 + 2 7 10071003 0.820840 0.082791 -0.377693 + 3 1 10011000 -1.057370 -0.840678 -0.520075 + 4 1 10011000 -1.102115 0.908799 -0.233830 + 5 1 10011000 -0.661331 -0.194906 1.087851 + 6 1 10011000 0.880479 0.269662 -1.377808 + 7 1 10011000 1.278895 -0.815487 -0.229410 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 N 1.451966 0.000000 + 3 H 1.093519 2.097794 0.000000 + 4 H 1.093519 2.097794 1.773304 0.000000 + 5 H 1.093697 2.102800 1.777440 1.777440 0.000000 + 6 H 2.032376 1.019169 2.392450 2.376522 2.944907 + 7 H 2.032376 1.019169 2.354412 2.939794 2.425856 + 6 7 + 6 H 0.000000 + 7 H 1.629448 0.000000 + Stoichiometry CH5N + Framework group C1[X(CH5N)] + Deg. of freedom 15 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.702439 -0.000538 0.014619 + 2 7 10071003 -0.741982 -0.000865 -0.133199 + 3 1 10011000 0.973820 -0.051397 1.072707 + 4 1 10011000 1.124877 0.916428 -0.405502 + 5 1 10011000 1.142303 -0.858303 -0.502035 + 6 1 10011000 -1.130702 0.815995 0.336207 + 7 1 10011000 -1.131059 -0.813438 0.343300 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.2920668 23.2207927 22.2806405 + Leave Link 202 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 7 symmetry adapted cartesian basis functions of A symmetry. + There are 7 symmetry adapted basis functions of A symmetry. + 7 basis functions, 7 primitive gaussians, 7 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 8.9334489184 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 7 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.02715175 0.01038799 0.02715175 0.01038799 0.0030064 ---- + 2 0 0 F F 3.14D-01 0.02715175 0.01038799 0.00853515 0.00326546 0.0015979 ---- + 3 0 0 F T 2.86D+00 0.01452169 0.00439653 0.03773651 0.01365345 0.0015119 ---- + 4 0 0 F F -4.73D-01 0.01452169 0.00439653 0.01784895 0.00645793 0.0014523 ---- + 5 0 0 F T 2.44D+00 0.00773785 0.00251524 0.01749124 0.00719552 0.0012061 ---- + 6 0 0 F F -3.48D-01 0.00773785 0.00251524 0.00609021 0.00250538 0.0011306 ---- + 7 0 0 F T 4.84D+00 0.00199026 0.00089406 0.01011746 0.00469014 0.0011004 ---- + 8 0 0 F F -9.49D-02 0.00199026 0.00089406 0.00096013 0.00044509 0.0010641 ---- + 9 0 0 F T 3.54D+00 0.00254919 0.00083978 0.00831865 0.00424505 0.0010637 ---- + 10 0 0 F F -4.29D-01 0.00254919 0.00083978 0.00356669 0.00182010 0.0010572 ---- + 11 0 0 F T 7.06D+00 0.00075539 0.00030436 0.00597071 0.00242495 0.0010487 ---- + 12 0 0 F F -4.81D-01 0.00075539 0.00030436 0.00287007 0.00116566 0.0010482 ---- + 13 0 0 F T 1.73D+00 0.00109573 0.00040457 0.00317740 0.00125930 0.0010452 ---- + 14 0 0 F T 6.97D+00 0.00028592 0.00013552 0.00272037 0.00125930 0.0010424 ---- + 15 0 0 F F -2.63D-01 0.00028592 0.00013552 0.00071451 0.00033075 0.0010417 ---- + 16 0 0 F T 1.68D+00 0.00052720 0.00023361 0.00240892 0.00092854 0.0010416 ---- + 17 0 0 F F 6.98D-01 0.00052720 0.00023361 0.00168215 0.00064840 0.0010402 ---- + 18 0 0 F T 2.93D+00 0.00045701 0.00019788 0.00405601 0.00157694 0.0010399 ---- + 19 0 0 F F 4.36D-01 0.00045701 0.00019788 0.00176905 0.00068779 0.0010384 ---- + 20 0 0 F T 2.99D+00 0.00041014 0.00022953 0.00604307 0.00226474 0.0010382 ---- + 21 0 0 F F 4.99D-01 0.00041014 0.00022953 0.00301354 0.00112937 0.0010360 ---- + 22 0 0 F T 2.63D+00 0.00066279 0.00029622 0.00853285 0.00339411 0.0010357 ---- + 23 0 0 F F 3.98D-01 0.00066279 0.00029622 0.00339814 0.00135168 0.0010326 ---- + 24 0 0 F T 2.85D+00 0.00080341 0.00033339 0.01211741 0.00474579 0.0010323 ---- + 25 0 0 F T 3.43D+00 0.00060055 0.00030540 0.01243825 0.00474579 0.0010290 ---- + 26 0 0 F F -4.08D-02 0.00060055 0.00030540 0.00050795 0.00019381 0.0010258 ---+ + 27 0 0 F T 3.39D+00 0.00092213 0.00029470 0.01201043 0.00455198 0.0010258 ---- + 28 0 0 F F -3.83D-01 0.00092213 0.00029470 0.00459486 0.00174146 0.0010246 ---- + 29 0 0 F T 3.22D+00 0.00070662 0.00023264 0.00776290 0.00281052 0.0010239 ---- + 30 0 0 F F -3.18D-01 0.00070662 0.00023264 0.00246605 0.00089282 0.0010229 ---- + 31 0 0 F T 5.08D+00 0.00029840 0.00014673 0.00496885 0.00191770 0.0010226 ---- + 32 0 0 T F 3.88D-01 0.00029840 0.00014673 0.00192579 0.00074325 0.0010233 ---- + 33 0 0 F T 5.60D+00 0.00018480 0.00007801 0.00181405 0.00074325 0.0010222 ---- + 34 0 0 T F 3.04D-01 0.00018480 0.00007801 0.00055147 0.00022595 0.0010226 ---+ + 35 0 0 F T 3.96D+00 0.00009528 0.00004207 0.00042465 0.00022595 0.0010221 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.000868258 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 327.137507878 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -327.137507878 + Harmonic stretch III 0.000028783 + UFF 3-term bend 0.000117732 + UFF torsion w/ sp3 V 0.000007280 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.000868258 + Stretching 0.000028783 + Bending 0.000117732 + Torsion 0.000007280 + Energy= 1.022053345E-03 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000029200 -0.000049580 0.000024058 + 2 7 -0.000051461 0.000073823 -0.000047680 + 3 1 0.000000359 -0.000033465 -0.000001268 + 4 1 0.000018955 0.000051576 -0.000063498 + 5 1 0.000044703 -0.000008527 0.000043261 + 6 1 0.000018317 0.000049632 0.000023420 + 7 1 -0.000001672 -0.000083460 0.000021707 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000083460 RMS 0.000042068 + Leave Link 716 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42068D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-3.71634518D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -1.08612 -0.00003 0.00000 -0.00003 -0.00003 -1.08615 + Y1 -0.02834 -0.00005 0.00000 -0.00005 -0.00005 -0.02839 + Z1 0.01264 0.00002 0.00000 0.00002 0.00002 0.01266 + X2 1.55908 -0.00005 0.00000 -0.00005 -0.00005 1.55903 + Y2 0.19459 0.00007 0.00000 0.00007 0.00007 0.19466 + Z2 -0.71218 -0.00005 0.00000 -0.00005 -0.00005 -0.71223 + X3 -2.00269 0.00000 0.00000 0.00000 0.00000 -2.00269 + Y3 -1.59557 -0.00003 0.00000 -0.00003 -0.00003 -1.59561 + Z3 -1.04494 0.00000 0.00000 0.00000 0.00000 -1.04494 + X4 -2.08687 0.00002 0.00000 0.00002 0.00002 -2.08685 + Y4 1.76730 0.00005 0.00000 0.00005 0.00005 1.76735 + Z4 -0.40807 -0.00006 0.00000 -0.00006 -0.00006 -0.40813 + X5 -1.22434 0.00004 0.00000 0.00004 0.00004 -1.22430 + Y5 -0.41041 -0.00001 0.00000 -0.00001 -0.00001 -0.41042 + Z5 2.07130 0.00004 0.00000 0.00004 0.00004 2.07135 + X6 1.62552 0.00002 0.00000 0.00002 0.00002 1.62553 + Y6 0.46660 0.00005 0.00000 0.00005 0.00005 0.46665 + Z6 -2.66839 0.00002 0.00000 0.00002 0.00002 -2.66836 + X7 2.43151 0.00000 0.00000 0.00000 0.00000 2.43151 + Y7 -1.54030 -0.00008 0.00000 -0.00008 -0.00008 -1.54039 + Z7 -0.34700 0.00002 0.00000 0.00002 0.00002 -0.34698 + Item Value Threshold Converged? + Maximum Force 0.000083 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000083 0.001800 YES + RMS Displacement 0.000042 0.001200 YES + Predicted change in Energy=-1.858172D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 7 0.046 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -0.574749 -0.014999 0.006688 + 2 7 10071003 0.825030 0.102971 -0.376871 + 3 1 10011000 -1.059776 -0.844341 -0.552958 + 4 1 10011000 -1.104326 0.935213 -0.215941 + 5 1 10011000 -0.647895 -0.217181 1.096086 + 6 1 10011000 0.860186 0.246914 -1.412050 + 7 1 10011000 1.286700 -0.815094 -0.183627 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 N 1.456165 0.000000 + 3 H 1.111873 2.116814 0.000000 + 4 H 1.110368 2.107354 1.811733 0.000000 + 5 H 1.110412 2.107512 1.811718 1.804925 0.000000 + 6 H 2.034811 1.045730 2.369627 2.400779 2.963181 + 7 H 2.035035 1.045623 2.375545 2.963381 2.395376 + 6 7 + 6 H 0.000000 + 7 H 1.678928 0.000000 + Stoichiometry CH5N + Framework group C1[X(CH5N)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 5.73D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.702769 0.000004 0.016578 + 2 7 10071003 -0.745015 -0.000056 -0.139426 + 3 1 10011000 0.974863 0.008262 1.094613 + 4 1 10011000 1.131381 0.898293 -0.475649 + 5 1 10011000 1.130122 -0.906576 -0.461436 + 6 1 10011000 -1.118759 0.839658 0.359318 + 7 1 10011000 -1.119119 -0.839269 0.359667 + --------------------------------------------------------------------- + Rotational constants (GHZ): 97.3620878 23.0896937 22.1453179 + Leave Link 202 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C1H5N1\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\methylamine\\0,1\C,-0.5747494476,-0.014999260 + 9,0.0066881368\N,0.8250299495,0.1029710132,-0.3768710816\H,-1.05977623 + 64,-0.8443405831,-0.5529583983\H,-1.1043260879,0.9352127849,-0.2159408 + 824\H,-0.6478954406,-0.2171809704,1.0960858911\H,0.8601862654,0.246914 + 2249,-1.4120497027\H,1.2867004776,-0.8150941683,-0.1836269629\\Version + =EM64L-G09RevD.01\HF=0.0010221\RMSD=0.000e+00\RMSF=4.207e-05\Dipole=0. + ,0.,0.\PG=C01 [X(C1H5N1)]\\@ + + + Cherishing children is the mark of a civilized society. + -- Joan Ganz Cooney + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:47 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697443. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l101.exe) + ------------ + cyclohexanol + ------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 1.79926 -1.77851 0.62269 + C 0.89576 -0.93094 -0.07831 + C -0.52902 -1.2771 0.34901 + C -1.54993 -0.33297 -0.2773 + C -1.21639 1.12798 0.01454 + C 0.20848 1.47735 -0.40791 + C 1.22756 0.53096 0.21804 + H 2.69942 -1.5475 0.33645 + H 1.01367 -1.13033 -1.15015 + H -0.60718 -1.23751 1.44343 + H -0.75697 -2.31391 0.07362 + H -1.57541 -0.4914 -1.36244 + H -2.55071 -0.56601 0.10329 + H -1.92606 1.77964 -0.50747 + H -1.33516 1.32081 1.08793 + H 0.43645 2.50935 -0.11858 + H 0.28736 1.42668 -1.50085 + H 2.23328 0.76586 -0.15074 + H 1.26576 0.68834 1.30386 + + NAtoms= 19 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 19 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 16 12 12 12 12 12 12 1 1 1 + AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 + IAtWgt= 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 3395. + Leave Link 101 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 4.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 1.799260 -1.778509 0.622689 + 2 6 10061003 0.895758 -0.930945 -0.078314 + 3 6 10061003 -0.529022 -1.277100 0.349008 + 4 6 10061003 -1.549927 -0.332970 -0.277295 + 5 6 10061003 -1.216392 1.127985 0.014536 + 6 6 10061003 0.208482 1.477347 -0.407906 + 7 6 10061003 1.227561 0.530956 0.218037 + 8 1 10011000 2.699420 -1.547503 0.336446 + 9 1 10011000 1.013670 -1.130329 -1.150152 + 10 1 10011000 -0.607177 -1.237508 1.443434 + 11 1 10011000 -0.756968 -2.313909 0.073623 + 12 1 10011000 -1.575410 -0.491400 -1.362445 + 13 1 10011000 -2.550706 -0.566007 0.103290 + 14 1 10011000 -1.926063 1.779644 -0.507467 + 15 1 10011000 -1.335157 1.320810 1.087929 + 16 1 10011000 0.436453 2.509349 -0.118576 + 17 1 10011000 0.287365 1.426677 -1.500849 + 18 1 10011000 2.233281 0.765856 -0.150736 + 19 1 10011000 1.265757 0.688344 1.303861 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.423406 0.000000 + 3 C 2.397333 1.527228 0.000000 + 4 C 3.757207 2.525578 1.525085 0.000000 + 5 C 4.232222 2.951100 2.523645 1.526696 0.000000 + 6 C 3.767398 2.526034 2.950222 2.527115 1.526688 + 7 C 2.413340 1.528093 2.524243 2.950621 2.524037 + 8 H 0.972413 1.950734 3.239770 4.461919 4.753466 + 9 H 2.044567 1.096583 2.156135 2.823064 3.380777 + 10 H 2.599469 2.160673 1.097927 2.160527 2.829920 + 11 H 2.668787 2.160365 1.096708 2.162417 3.472923 + 12 H 4.121383 2.819373 2.154373 1.096950 2.155778 + 13 H 4.545562 3.470486 2.157136 1.095768 2.158211 + 14 H 5.274062 3.936260 3.468279 2.158146 1.095801 + 15 H 4.432470 3.377500 2.818687 2.155216 1.097023 + 16 H 4.559873 3.471052 3.935477 3.471265 2.158190 + 17 H 4.131398 2.819952 3.376221 2.822957 2.155665 + 18 H 2.694504 2.161792 3.471848 3.941587 3.472563 + 19 H 2.614189 2.160880 2.827711 3.386919 2.831379 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.525117 0.000000 + 8 H 3.988552 2.549584 0.000000 + 9 H 2.828291 2.162766 2.285992 0.000000 + 10 H 3.385734 2.827600 3.500728 3.060281 0.000000 + 11 H 3.941774 3.471666 3.550080 2.456348 1.748559 + 12 H 2.823009 3.376356 4.719720 2.675189 3.060573 + 13 H 3.471272 3.935961 5.346168 3.820255 2.454425 + 14 H 2.158143 3.468562 5.759964 4.186050 3.827359 + 15 H 2.155191 2.819238 5.006971 4.066212 2.683530 + 16 H 1.095770 2.157128 4.667559 3.826824 4.191417 + 17 H 1.096957 2.154264 4.247283 2.681191 4.070244 + 18 H 2.161519 1.096652 2.409619 2.466131 3.824009 + 19 H 2.161134 1.097836 2.826710 3.064849 2.690032 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.460422 0.000000 + 13 H 2.504704 1.762143 0.000000 + 14 H 4.296699 2.451853 2.503054 0.000000 + 15 H 3.817631 3.057149 2.450949 1.762097 0.000000 + 16 H 4.972425 3.820903 4.293036 2.503036 2.450894 + 17 H 4.190653 2.677331 3.820823 2.451664 3.057050 + 18 H 4.298474 4.189876 4.972416 4.295948 3.817855 + 19 H 3.823405 4.071022 4.192870 3.828781 2.685404 + 16 17 18 19 + 16 H 0.000000 + 17 H 1.762125 0.000000 + 18 H 2.503875 2.458878 0.000000 + 19 H 2.455022 3.060847 1.748703 0.000000 + Stoichiometry C6H12O + Framework group C1[X(C6H12O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 -2.372310 -0.109122 -0.148127 + 2 6 10061003 -1.031642 -0.046843 0.326019 + 3 6 10061003 -0.283100 -1.284778 -0.163496 + 4 6 10061003 1.194324 -1.234484 0.211437 + 5 6 10061003 1.854810 0.051054 -0.280448 + 6 6 10061003 1.107456 1.291126 0.203763 + 7 6 10061003 -0.370041 1.237957 -0.170614 + 8 1 10011000 -2.834371 0.683072 0.175161 + 9 1 10011000 -1.064218 -0.050025 1.422113 + 10 1 10011000 -0.388276 -1.374338 -1.252698 + 11 1 10011000 -0.746511 -2.187080 0.253482 + 12 1 10011000 1.296402 -1.302845 1.301486 + 13 1 10011000 1.712860 -2.101431 -0.213099 + 14 1 10011000 2.893717 0.087838 0.066104 + 15 1 10011000 1.883453 0.048723 -1.377095 + 16 1 10011000 1.565299 2.189048 -0.226151 + 17 1 10011000 1.204591 1.372900 1.293347 + 18 1 10011000 -0.893030 2.108882 0.242444 + 19 1 10011000 -0.482275 1.314040 -1.260044 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.2807143 2.2459012 1.6146887 + Leave Link 202 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 19 symmetry adapted cartesian basis functions of A symmetry. + There are 19 symmetry adapted basis functions of A symmetry. + 19 basis functions, 19 primitive gaussians, 19 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 70.6034215801 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 19 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.03224734 0.00779593 0.03224734 0.00779593 0.0165381 ---- + 2 0 0 F F -2.82D-02 0.03224734 0.00779593 0.00090984 0.00021996 0.0148557 ---+ + 3 0 0 F T 1.86D+00 0.01019143 0.00367527 0.01728042 0.00757597 0.0148543 ---- + 4 0 0 F F 4.66D-01 0.01019143 0.00367527 0.00805565 0.00353171 0.0139075 ---- + 5 0 0 F T 3.30D+00 0.00690129 0.00264021 0.02943303 0.01110768 0.0138009 ---- + 6 0 0 T F 4.18D-01 0.00690129 0.00264021 0.01230715 0.00464457 0.0140571 ---- + 7 0 0 F T 4.58D+00 0.00244213 0.00092593 0.01201471 0.00464457 0.0135270 ---- + 8 0 0 T F 4.29D-01 0.00244213 0.00092593 0.00515259 0.00199186 0.0135641 ---- + 9 0 0 F T 2.13D+00 0.00168121 0.00071547 0.00636087 0.00199186 0.0134790 ---- + 10 0 0 F F 8.46D-01 0.00168121 0.00071547 0.00537955 0.00168456 0.0134338 ---- + 11 0 0 F T 2.70D+00 0.00261125 0.00078104 0.01418077 0.00367642 0.0134218 ---- + 12 0 0 F F 7.55D-02 0.00261125 0.00078104 0.00107040 0.00027750 0.0133715 ---+ + 13 0 0 F T 2.14D+00 0.00237057 0.00085751 0.01702035 0.00395393 0.0133713 ---- + 14 0 0 F F 5.46D-01 0.00237057 0.00085751 0.00928752 0.00215754 0.0133109 ---- + 15 0 0 F T 2.96D+00 0.00253140 0.00086082 0.02987757 0.00611147 0.0133023 ---- + 16 0 0 F F 2.05D-01 0.00253140 0.00086082 0.00613833 0.00125560 0.0132286 ---- + 17 0 0 F T 3.63D+00 0.00170223 0.00081814 0.03600583 0.00736707 0.0132264 ---- + 18 0 0 F F -1.18D-01 0.00170223 0.00081814 0.00423613 0.00086674 0.0131666 ---- + 19 0 0 F T 2.60D+00 0.00232001 0.00088225 0.03193379 0.00650033 0.0131655 ---- + 20 0 0 F F 1.03D+00 0.00232001 0.00088225 0.03299532 0.00671641 0.0130781 ---- + 21 0 0 F F -2.28D-02 0.00232001 0.00088225 0.00075074 0.00015282 0.0130479 ---+ + 22 0 0 F T 3.08D+00 0.00341217 0.00112927 0.06184457 0.01306392 0.0130478 ---- + 23 0 0 F F -4.07D-01 0.00341217 0.00112927 0.02516621 0.00531606 0.0130134 ---- + 24 0 0 F T 2.96D+00 0.00312498 0.00089374 0.03240684 0.00774786 0.0129810 ---- + 25 0 0 F F -3.79D-01 0.00312498 0.00089374 0.01227454 0.00293461 0.0129545 ---- + 26 0 0 F T 4.63D+00 0.00135529 0.00050865 0.01936266 0.00481325 0.0129395 ---- + 27 0 0 T F 4.44D-01 0.00135529 0.00050865 0.00859115 0.00213562 0.0129483 ---- + 28 0 0 F T 3.81D+00 0.00094250 0.00033337 0.00784862 0.00213562 0.0129243 ---- + 29 0 0 F F 1.90D-01 0.00094250 0.00033337 0.00149108 0.00040573 0.0129104 ---- + 30 0 0 F T 2.44D+00 0.00123783 0.00043367 0.00939410 0.00254135 0.0129100 ---- + 31 0 0 F F -8.62D-02 0.00123783 0.00043367 0.00080965 0.00021903 0.0128982 ---+ + 32 0 0 F T 5.75D+00 0.00051238 0.00024141 0.00946059 0.00232232 0.0128981 ---- + 33 0 0 F F -4.06D-01 0.00051238 0.00024141 0.00383775 0.00094207 0.0128950 ---- + 34 0 0 F T 1.89D+00 0.00121321 0.00030924 0.00485237 0.00138025 0.0128924 ---- + 35 0 0 F F 4.49D-01 0.00121321 0.00030924 0.00217846 0.00061966 0.0128857 ---- + 36 0 0 F T 3.21D+00 0.00084568 0.00027034 0.00743642 0.00199992 0.0128849 ---- + 37 0 0 F F 1.93D-01 0.00084568 0.00027034 0.00143560 0.00038608 0.0128772 ---- + 38 0 0 F T 3.61D+00 0.00071414 0.00026721 0.00903721 0.00238600 0.0128769 ---- + 39 0 0 F F -4.01D-01 0.00071414 0.00026721 0.00362376 0.00095674 0.0128745 ---- + 40 0 0 F T 1.93D+00 0.00101580 0.00027175 0.00455209 0.00142926 0.0128726 ---- + 41 0 0 F F 4.90D-01 0.00101580 0.00027175 0.00222959 0.00070004 0.0128671 ---- + 42 0 0 F T 2.59D+00 0.00073616 0.00027777 0.00728162 0.00212930 0.0128665 ---- + 43 0 0 F F 6.23D-01 0.00073616 0.00027777 0.00453680 0.00132666 0.0128586 ---- + 44 0 0 F T 2.89D+00 0.00138025 0.00032870 0.01205581 0.00345595 0.0128573 ---- + 45 0 0 F F -2.28D-01 0.00138025 0.00032870 0.00275198 0.00078889 0.0128510 ---- + 46 0 0 F T 5.63D+00 0.00055603 0.00019712 0.01010507 0.00266706 0.0128504 ---- + 47 0 0 T F 4.98D-01 0.00055603 0.00019712 0.00502956 0.00132747 0.0128505 ---- + 48 0 0 F T 2.86D+00 0.00051999 0.00018658 0.00491156 0.00132747 0.0128473 ---- + 49 0 0 F F 2.02D-01 0.00051999 0.00018658 0.00099414 0.00026869 0.0128440 ---+ + 50 0 0 F T 4.06D+00 0.00056042 0.00016369 0.00623214 0.00159616 0.0128439 ---- + 51 0 0 F F -2.89D-01 0.00056042 0.00016369 0.00180200 0.00046152 0.0128420 ---- + 52 0 0 F T 3.23D+00 0.00036491 0.00014740 0.00446594 0.00113464 0.0128417 ---- + 53 0 0 F F -3.55D-01 0.00036491 0.00014740 0.00158376 0.00040238 0.0128408 ---- + 54 0 0 F T 2.39D+00 0.00041377 0.00013103 0.00267726 0.00073226 0.0128404 ---- + 55 0 0 F F 2.40D-01 0.00041377 0.00013103 0.00064314 0.00017590 0.0128390 ---+ + 56 0 0 F T 2.34D+00 0.00038958 0.00014217 0.00321777 0.00090816 0.0128389 ---- + 57 0 0 F F 1.31D-01 0.00038958 0.00014217 0.00042284 0.00011934 0.0128374 --++ + 58 0 0 F T 4.03D+00 0.00043158 0.00010953 0.00362202 0.00102750 0.0128374 ---- + 59 0 0 T F 4.15D-01 0.00043158 0.00010953 0.00150286 0.00042633 0.0128380 ---- + 60 0 0 F T 3.21D+00 0.00028421 0.00007231 0.00159835 0.00042633 0.0128368 -+-- + 61 0 0 F F 2.29D-01 0.00028421 0.00007231 0.00036548 0.00009749 0.0128363 -+++ + 62 0 0 F T 2.49D+00 0.00019386 0.00008691 0.00174850 0.00052382 0.0128362 ---- + 63 0 0 F F 3.94D-01 0.00019386 0.00008691 0.00068952 0.00020657 0.0128355 ---+ + 64 0 0 F T 2.81D+00 0.00028093 0.00009335 0.00220606 0.00073039 0.0128355 ---- + 65 0 0 F T 4.70D+00 0.00015049 0.00006849 0.00250962 0.00073039 0.0128348 -+-- + 66 0 0 F F -2.33D-01 0.00015049 0.00006849 0.00058461 0.00017014 0.0128344 -+-+ + 67 0 0 F T 3.82D+00 0.00019751 0.00006308 0.00177996 0.00056024 0.0128343 -+-- + 68 0 0 F F -3.97D-01 0.00019751 0.00006308 0.00070704 0.00022254 0.0128342 -+-+ + 69 0 0 F T 2.95D+00 0.00022976 0.00005259 0.00093043 0.00033770 0.0128340 -+-- + 70 0 0 F T 1.47D+00 0.00027670 0.00007252 0.00100701 0.00033770 0.0128338 -+-- + 71 0 0 F F 1.20D+00 0.00027670 0.00007252 0.00120496 0.00040409 0.0128335 -+-- + 72 0 0 F T 9.00D+00 0.00013770 0.00004171 0.00207128 0.00074179 0.0128333 -+-- + 73 0 0 T F 1.89D-01 0.00013770 0.00004171 0.00039250 0.00014057 0.0128348 -+++ + 74 0 0 F T 2.40D+00 0.00006635 0.00003212 0.00043313 0.00014057 0.0128332 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.009671689 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 795.024333576 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -795.024333576 + Harmonic stretch III 0.001637100 + UFF 3-term bend 0.001220804 + UFF torsion w/ sp3 V 0.000303657 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.009671689 + Stretching 0.001637100 + Bending 0.001220804 + Torsion 0.000303657 + Energy= 1.283324977E-02 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000010091 -0.000046860 0.000029899 + 2 6 0.000071113 -0.000001656 -0.000060879 + 3 6 -0.000027334 0.000018769 0.000044584 + 4 6 0.000006115 0.000025911 0.000022817 + 5 6 0.000019226 0.000011617 -0.000054974 + 6 6 0.000022497 -0.000044524 0.000049285 + 7 6 -0.000025606 0.000000157 -0.000008427 + 8 1 0.000050726 0.000024955 -0.000041030 + 9 1 0.000054699 -0.000044938 -0.000027273 + 10 1 -0.000000236 0.000009688 0.000021064 + 11 1 0.000012299 -0.000020266 0.000046332 + 12 1 -0.000056956 0.000020982 -0.000014907 + 13 1 -0.000041477 0.000011161 -0.000022476 + 14 1 -0.000033007 0.000022246 -0.000013728 + 15 1 -0.000002007 -0.000030216 0.000000379 + 16 1 0.000011445 0.000049957 0.000017569 + 17 1 -0.000029684 0.000009048 -0.000037274 + 18 1 0.000020922 0.000002923 -0.000001976 + 19 1 -0.000042647 -0.000018955 0.000051015 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000071113 RMS 0.000032116 + Leave Link 716 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .32116D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-5.87908699D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 3.42346 -0.00001 0.00000 -0.00001 -0.00001 3.42345 + Y1 -3.31671 -0.00005 0.00000 -0.00005 -0.00005 -3.31676 + Z1 1.20915 0.00003 0.00000 0.00003 0.00003 1.20918 + X2 1.72713 0.00007 0.00000 0.00007 0.00007 1.72720 + Y2 -1.74726 0.00000 0.00000 0.00000 0.00000 -1.74726 + Z2 -0.09091 -0.00006 0.00000 -0.00006 -0.00006 -0.09098 + X3 -0.98201 -0.00003 0.00000 -0.00003 -0.00003 -0.98204 + Y3 -2.40376 0.00002 0.00000 0.00002 0.00002 -2.40375 + Z3 0.71975 0.00004 0.00000 0.00004 0.00004 0.71979 + X4 -2.90714 0.00001 0.00000 0.00001 0.00001 -2.90714 + Y4 -0.64498 0.00003 0.00000 0.00003 0.00003 -0.64495 + Z4 -0.54635 0.00002 0.00000 0.00002 0.00002 -0.54633 + X5 -2.31040 0.00002 0.00000 0.00002 0.00002 -2.31038 + Y5 2.13258 0.00001 0.00000 0.00001 0.00001 2.13259 + Z5 0.02520 -0.00005 0.00000 -0.00005 -0.00005 0.02514 + X6 0.39238 0.00002 0.00000 0.00002 0.00002 0.39240 + Y6 2.80034 -0.00004 0.00000 -0.00004 -0.00004 2.80029 + Z6 -0.77875 0.00005 0.00000 0.00005 0.00005 -0.77870 + X7 2.31851 -0.00003 0.00000 -0.00003 -0.00003 2.31849 + Y7 1.04187 0.00000 0.00000 0.00000 0.00000 1.04187 + Z7 0.48649 -0.00001 0.00000 -0.00001 -0.00001 0.48648 + X8 5.06256 0.00005 0.00000 0.00005 0.00005 5.06261 + Y8 -3.21017 0.00002 0.00000 0.00002 0.00002 -3.21015 + Z8 0.30218 -0.00004 0.00000 -0.00004 -0.00004 0.30214 + X9 1.90233 0.00005 0.00000 0.00005 0.00005 1.90238 + Y9 -2.08131 -0.00004 0.00000 -0.00004 -0.00004 -2.08135 + Z9 -2.16556 -0.00003 0.00000 -0.00003 -0.00003 -2.16559 + X10 -1.15913 0.00000 0.00000 0.00000 0.00000 -1.15913 + Y10 -2.24784 0.00001 0.00000 0.00001 0.00001 -2.24783 + Z10 2.80909 0.00002 0.00000 0.00002 0.00002 2.80911 + X11 -1.40852 0.00001 0.00000 0.00001 0.00001 -1.40851 + Y11 -4.38871 -0.00002 0.00000 -0.00002 -0.00002 -4.38873 + Z11 0.18084 0.00005 0.00000 0.00005 0.00005 0.18089 + X12 -2.88963 -0.00006 0.00000 -0.00006 -0.00006 -2.88969 + Y12 -0.95828 0.00002 0.00000 0.00002 0.00002 -0.95826 + Z12 -2.62475 -0.00001 0.00000 -0.00001 -0.00001 -2.62476 + X13 -4.83126 -0.00004 0.00000 -0.00004 -0.00004 -4.83131 + Y13 -1.10007 0.00001 0.00000 0.00001 0.00001 -1.10006 + Z13 0.16080 -0.00002 0.00000 -0.00002 -0.00002 0.16078 + X14 -3.66444 -0.00003 0.00000 -0.00003 -0.00003 -3.66447 + Y14 3.35966 0.00002 0.00000 0.00002 0.00002 3.35969 + Z14 -1.00916 -0.00001 0.00000 -0.00001 -0.00001 -1.00918 + X15 -2.54610 0.00000 0.00000 0.00000 0.00000 -2.54611 + Y15 2.49756 -0.00003 0.00000 -0.00003 -0.00003 2.49753 + Z15 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 + X16 0.80586 0.00001 0.00000 0.00001 0.00001 0.80587 + Y16 4.78637 0.00005 0.00000 0.00005 0.00005 4.78642 + Z16 -0.23677 0.00002 0.00000 0.00002 0.00002 -0.23675 + X17 0.56555 -0.00003 0.00000 -0.00003 -0.00003 0.56552 + Y17 2.65003 0.00001 0.00000 0.00001 0.00001 2.65004 + Z17 -2.86806 -0.00004 0.00000 -0.00004 -0.00004 -2.86810 + X18 4.23963 0.00002 0.00000 0.00002 0.00002 4.23965 + Y18 1.51074 0.00000 0.00000 0.00000 0.00000 1.51074 + Z18 -0.22130 0.00000 0.00000 0.00000 0.00000 -0.22130 + X19 2.29937 -0.00004 0.00000 -0.00004 -0.00004 2.29933 + Y19 1.35923 -0.00002 0.00000 -0.00002 -0.00002 1.35921 + Z19 2.56465 0.00005 0.00000 0.00005 0.00005 2.56470 + Item Value Threshold Converged? + Maximum Force 0.000071 0.000450 YES + RMS Force 0.000032 0.000300 YES + Maximum Displacement 0.000071 0.001800 YES + RMS Displacement 0.000032 0.001200 YES + Predicted change in Energy=-2.939543D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 8 0.079 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 1.811620 -1.755129 0.639855 + 2 6 10061003 0.913958 -0.924609 -0.048110 + 3 6 10061003 -0.519658 -1.272018 0.380873 + 4 6 10061003 -1.538395 -0.341309 -0.289116 + 5 6 10061003 -1.222609 1.128511 0.013334 + 6 6 10061003 0.207638 1.481873 -0.412097 + 7 6 10061003 1.226905 0.551334 0.257441 + 8 1 10011000 2.678989 -1.698750 0.159906 + 9 1 10011000 1.006668 -1.101380 -1.145965 + 10 1 10011000 -0.613385 -1.189505 1.486504 + 11 1 10011000 -0.745357 -2.322407 0.095699 + 12 1 10011000 -1.529128 -0.507101 -1.388956 + 13 1 10011000 -2.556595 -0.582132 0.085091 + 14 1 10011000 -1.939137 1.777858 -0.534026 + 15 1 10011000 -1.347340 1.321654 1.101644 + 16 1 10011000 0.426445 2.532836 -0.125295 + 17 1 10011000 0.299278 1.402335 -1.517714 + 18 1 10011000 2.243516 0.799450 -0.117108 + 19 1 10011000 1.216775 0.719273 1.357155 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.403159 0.000000 + 3 C 2.394854 1.536221 0.000000 + 4 C 3.752928 2.532263 1.533926 0.000000 + 5 C 4.232547 2.963781 2.528194 1.533482 0.000000 + 6 C 3.762651 2.534271 2.956633 2.527399 1.533447 + 7 C 2.409959 1.539384 2.527910 2.956758 2.528407 + 8 H 0.992904 1.938530 3.234543 4.453155 4.820514 + 9 H 2.065063 1.115853 2.165646 2.790921 3.359474 + 10 H 2.630093 2.181281 1.112661 2.174376 2.813288 + 11 H 2.675078 2.174362 1.111567 2.168350 3.484737 + 12 H 4.102956 2.817952 2.176332 1.112304 2.176143 + 13 H 4.556861 3.489953 2.170838 1.111197 2.170477 + 14 H 5.284711 3.959747 3.486216 2.170586 1.111156 + 15 H 4.433832 3.388377 2.816327 2.176272 1.112332 + 16 H 4.570646 3.492499 3.953255 3.485418 2.170420 + 17 H 4.112402 2.819970 3.380451 2.815455 2.176057 + 18 H 2.699148 2.178270 3.489140 3.953956 3.484152 + 19 H 2.644055 2.183762 2.816659 3.380238 2.814947 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.533979 0.000000 + 8 H 4.068308 2.679727 0.000000 + 9 H 2.801823 2.179338 2.204270 0.000000 + 10 H 3.378613 2.815632 3.585933 3.092286 0.000000 + 11 H 3.954567 3.489178 3.481267 2.470268 1.798672 + 12 H 2.815427 3.380329 4.639747 2.615813 3.093951 + 13 H 3.485441 3.953394 5.353856 3.805517 2.471624 + 14 H 2.170511 3.486346 5.821979 4.164403 3.826932 + 15 H 2.176014 2.816525 5.120648 4.057609 2.644377 + 16 H 1.111150 2.171077 4.802251 3.819156 4.187477 + 17 H 1.112256 2.176205 4.253722 2.628153 4.071353 + 18 H 2.167377 1.111461 2.550956 2.490280 3.832675 + 19 H 2.174896 1.112510 3.068927 3.102344 2.647575 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.472617 0.000000 + 13 H 2.511822 1.798369 0.000000 + 14 H 4.316693 2.473874 2.516766 0.000000 + 15 H 3.827987 3.095235 2.473880 1.798266 0.000000 + 16 H 4.999534 3.829141 4.318080 2.516551 2.473591 + 17 H 4.191427 2.646808 3.829243 2.473695 3.094979 + 18 H 4.327198 4.190169 4.999072 4.315749 3.827832 + 19 H 3.833152 4.072482 4.189287 3.828440 2.646287 + 16 17 18 19 + 16 H 0.000000 + 17 H 1.798064 0.000000 + 18 H 2.511263 2.470876 0.000000 + 19 H 2.472102 3.094066 1.798354 0.000000 + Stoichiometry C6H12O + Framework group C1[X(C6H12O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.91D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 10081003 -2.368229 -0.089935 -0.151329 + 2 6 10061003 -1.043972 -0.038482 0.309703 + 3 6 10061003 -0.291765 -1.282566 -0.186699 + 4 6 10061003 1.183972 -1.239398 0.229552 + 5 6 10061003 1.860486 0.040988 -0.274937 + 6 6 10061003 1.114031 1.287001 0.216711 + 7 6 10061003 -0.361907 1.244340 -0.199075 + 8 1 10011000 -2.885389 0.562002 0.390319 + 9 1 10011000 -1.035636 -0.042633 1.425518 + 10 1 10011000 -0.362392 -1.349206 -1.295115 + 11 1 10011000 -0.763122 -2.193556 0.241671 + 12 1 10011000 1.261225 -1.291328 1.337954 + 13 1 10011000 1.709913 -2.122682 -0.192293 + 14 1 10011000 2.908326 0.071912 0.093493 + 15 1 10011000 1.888090 0.036301 -1.386917 + 16 1 10011000 1.590549 2.193693 -0.213980 + 17 1 10011000 1.188136 1.354437 1.324444 + 18 1 10011000 -0.881846 2.131967 0.221790 + 19 1 10011000 -0.437097 1.297284 -1.307778 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.2541330 2.2349041 1.6131772 + Leave Link 202 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C6H12O1\JINTAOWU\10-Dec-2023\0\\#P opt gue + ss=mix uff IOp(2/9=2000)\\cyclohexanol\\0,1\O,1.8116196239,-1.75512871 + 61,0.6398549838\C,0.9139582191,-0.9246085038,-0.048110075\C,-0.5196583 + 07,-1.2720176005,0.3808727835\C,-1.5383948059,-0.3413085161,-0.2891161 + 101\C,-1.2226086888,1.1285114296,0.0133335444\C,0.2076377632,1.4818734 + 968,-0.4120969992\C,1.2269051177,0.5513337174,0.257440562\H,2.67898885 + 78,-1.6987499084,0.1599057282\H,1.0066678381,-1.1013804484,-1.14596473 + 99\H,-0.6133848092,-1.1895052223,1.4865042775\H,-0.7453572342,-2.32240 + 67213,0.095698737\H,-1.5291283496,-0.5071007778,-1.3889560449\H,-2.556 + 5948092,-0.5821321389,0.0850905315\H,-1.939137425,1.7778581187,-0.5340 + 256442\H,-1.3473399273,1.3216539829,1.1016440123\H,0.4264446154,2.5328 + 358546,-0.1252945934\H,0.2992783948,1.402334695,-1.5177136567\H,2.2435 + 160661,0.7994499425,-0.1171076932\H,1.2167752001,0.719273436,1.3571554 + 263\\Version=EM64L-G09RevD.01\HF=0.0128332\RMSD=0.000e+00\RMSF=3.212e- + 05\Dipole=0.,0.,0.\PG=C01 [X(C6H12O1)]\\@ + + + Cherishing children is the mark of a civilized society. + -- Joan Ganz Cooney + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:47 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697594. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l101.exe) + ---------- + norflurane + ---------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F 1.42461 0.75653 0.75241 + C 0.77146 -0.12377 -0.05643 + C -0.72631 0.07683 0.01861 + F -1.05464 1.3278 -0.38587 + F -1.19003 -0.07181 1.27861 + F -1.38918 -0.7892 -0.77847 + H 1.04285 -1.13393 0.26221 + H 1.13174 0.03077 -1.07717 + + NAtoms= 8 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 8 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 19 12 12 19 19 19 1 1 + AtmWgt= 18.9984033 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 + NucSpn= 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.6288670 0.0000000 0.0000000 2.6288670 2.6288670 2.6288670 2.7928460 2.7928460 + AtZNuc= 9.0000000 6.0000000 6.0000000 9.0000000 9.0000000 9.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 1237. + Leave Link 101 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 1.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 10091000 1.424609 0.756533 0.752411 + 2 6 10061003 0.771458 -0.123775 -0.056433 + 3 6 10061003 -0.726313 0.076833 0.018610 + 4 9 10091000 -1.054637 1.327804 -0.385869 + 5 9 10091000 -1.190026 -0.071808 1.278614 + 6 9 10091000 -1.389178 -0.789197 -0.778470 + 7 1 10011000 1.042852 -1.133925 0.262209 + 8 1 10011000 1.131741 0.030771 -1.077170 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 F 0.000000 + 2 C 1.362269 0.000000 + 3 C 2.372113 1.513008 0.000000 + 4 F 2.787238 2.355893 1.355112 0.000000 + 5 F 2.792733 2.373283 1.350828 2.178933 0.000000 + 6 F 3.556723 2.373283 1.350828 2.178933 2.187670 + 7 H 1.989942 1.093431 2.157596 3.298420 2.673372 + 8 H 1.989942 1.093431 2.157596 2.634472 3.309206 + 6 7 8 + 6 F 0.000000 + 7 H 2.667700 0.000000 + 8 H 2.667697 1.777177 0.000000 + Stoichiometry C2H2F4 + Framework group C1[X(C2H2F4)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 10091000 1.954485 -0.154461 0.007811 + 2 6 10061003 0.922745 0.732409 -0.061107 + 3 6 10061003 -0.411129 0.020188 -0.009021 + 4 9 10091000 -0.534473 -0.663931 1.154206 + 5 9 10091000 -0.543322 -0.871853 -1.014766 + 6 9 10091000 -1.445489 0.886386 -0.076368 + 7 1 10011000 1.026085 1.292280 -0.994625 + 8 1 10011000 1.023413 1.426878 0.777445 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3342363 2.7415075 2.7186264 + Leave Link 202 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 8 symmetry adapted cartesian basis functions of A symmetry. + There are 8 symmetry adapted basis functions of A symmetry. + 8 basis functions, 8 primitive gaussians, 8 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 12.4293113224 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 8 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.02133980 0.00968102 0.02133980 0.00968102 0.0046934 ---- + 2 0 0 F F 1.67D+00 0.02133980 0.00968102 0.03565501 0.01617526 0.0028625 ---- + 3 0 0 F T 3.48D+00 0.01363039 0.00624957 0.06529462 0.02585629 0.0016813 ---- + 4 0 0 T F 3.33D-01 0.01363039 0.00624957 0.02173436 0.00860668 0.0033307 ---- + 5 0 0 F T 6.22D+00 0.00269747 0.00133801 0.01722161 0.00860668 0.0011384 ---- + 6 0 0 F F -4.24D-01 0.00269747 0.00133801 0.00729509 0.00364580 0.0011029 ---- + 7 0 0 F T 2.52D+00 0.00371207 0.00135710 0.01253451 0.00496088 0.0010613 ---- + 8 0 0 F F 2.48D-01 0.00371207 0.00135710 0.00311207 0.00123169 0.0009945 ---- + 9 0 0 F T 3.03D+00 0.00260153 0.00123528 0.01387548 0.00619257 0.0009918 ---- + 10 0 0 F F -4.59D-01 0.00260153 0.00123528 0.00636824 0.00284212 0.0009833 ---- + 11 0 0 F T 8.52D+00 0.00073300 0.00035508 0.00765176 0.00335045 0.0009618 ---- + 12 0 0 T F 2.72D-01 0.00073300 0.00035508 0.00208188 0.00091159 0.0009834 ---- + 13 0 0 F T 2.11D+00 0.00065676 0.00030990 0.00209511 0.00091159 0.0009583 ---- + 14 0 0 F F 5.96D-01 0.00065676 0.00030990 0.00124873 0.00054332 0.0009549 ---- + 15 0 0 F T 1.29D+01 0.00021951 0.00010268 0.00372524 0.00145491 0.0009544 ---- + 16 0 0 T F 2.81D-01 0.00021951 0.00010268 0.00104674 0.00040881 0.0009569 ---- + 17 0 0 F T 2.00D+00 0.00025953 0.00012345 0.00119302 0.00040881 0.0009539 ---- + 18 0 0 F F 2.88D-01 0.00025953 0.00012345 0.00034377 0.00011780 0.0009535 --++ + 19 0 0 F T 6.72D+00 0.00014390 0.00006075 0.00138957 0.00052661 0.0009535 -+-- + 20 0 0 T F 2.51D-01 0.00014390 0.00006075 0.00034816 0.00013194 0.0009541 -+++ + 21 0 0 F T 2.69D+00 0.00008084 0.00003807 0.00028891 0.00013194 0.0009534 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.024677775 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 171.506887583 + Non-direct Coulomb + vdW (small) -0.023832854 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -171.506887583 + Harmonic stretch III 0.000043992 + UFF 3-term bend 0.000063626 + UFF torsion w/ sp3 V 0.000000864 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.000844921 + Stretching 0.000043992 + Bending 0.000063626 + Torsion 0.000000864 + Energy= 9.534022126E-04 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 9 0.000010947 0.000046250 -0.000016460 + 2 6 -0.000005045 0.000044642 -0.000045780 + 3 6 0.000063485 0.000038608 0.000010183 + 4 9 -0.000058423 -0.000023305 0.000053327 + 5 9 -0.000010121 -0.000027659 -0.000045513 + 6 9 -0.000009774 0.000043418 -0.000019763 + 7 1 0.000006795 -0.000040022 0.000031589 + 8 1 0.000002136 -0.000081932 0.000032416 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000081932 RMS 0.000038075 + Leave Link 716 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38075D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-3.47927452D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.67768 0.00001 0.00000 0.00001 0.00001 2.67769 + Y1 1.46945 0.00005 0.00000 0.00005 0.00005 1.46949 + Z1 1.45810 -0.00002 0.00000 -0.00002 -0.00002 1.45808 + X2 1.45750 -0.00001 0.00000 -0.00001 -0.00001 1.45749 + Y2 -0.23279 0.00004 0.00000 0.00004 0.00004 -0.23275 + Z2 -0.10579 -0.00005 0.00000 -0.00005 -0.00005 -0.10584 + X3 -1.38735 0.00006 0.00000 0.00006 0.00006 -1.38729 + Y3 0.16873 0.00004 0.00000 0.00004 0.00004 0.16877 + Z3 0.03216 0.00001 0.00000 0.00001 0.00001 0.03217 + X4 -1.97816 -0.00006 0.00000 -0.00006 -0.00006 -1.97822 + Y4 2.58959 -0.00002 0.00000 -0.00002 -0.00002 2.58956 + Z4 -0.75578 0.00005 0.00000 0.00005 0.00005 -0.75573 + X5 -2.21050 -0.00001 0.00000 -0.00001 -0.00001 -2.21051 + Y5 -0.16301 -0.00003 0.00000 -0.00003 -0.00003 -0.16303 + Z5 2.49042 -0.00005 0.00000 -0.00005 -0.00005 2.49037 + X6 -2.59355 -0.00001 0.00000 -0.00001 -0.00001 -2.59356 + Y6 -1.55604 0.00004 0.00000 0.00004 0.00004 -1.55599 + Z6 -1.51655 -0.00002 0.00000 -0.00002 -0.00002 -1.51657 + X7 1.93239 0.00001 0.00000 0.00001 0.00001 1.93240 + Y7 -2.18486 -0.00004 0.00000 -0.00004 -0.00004 -2.18490 + Z7 0.50063 0.00003 0.00000 0.00003 0.00003 0.50066 + X8 2.12185 0.00000 0.00000 0.00000 0.00000 2.12186 + Y8 0.04732 -0.00008 0.00000 -0.00008 -0.00008 0.04724 + Z8 -2.07691 0.00003 0.00000 0.00003 0.00003 -2.07687 + Item Value Threshold Converged? + Maximum Force 0.000082 0.000450 YES + RMS Force 0.000038 0.000300 YES + Maximum Displacement 0.000082 0.001800 YES + RMS Displacement 0.000038 0.001200 YES + Predicted change in Energy=-1.739637D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 5 0.024 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:47 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 10091000 1.416966 0.777599 0.771591 + 2 6 10061003 0.771275 -0.123188 -0.055982 + 3 6 10061003 -0.734155 0.089289 0.017017 + 4 9 10091000 -1.046800 1.370350 -0.399941 + 5 9 10091000 -1.169748 -0.086259 1.317873 + 6 9 10091000 -1.372449 -0.823419 -0.802525 + 7 1 10011000 1.022579 -1.156179 0.264922 + 8 1 10011000 1.122837 0.025043 -1.099052 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 F 0.000000 + 2 C 1.383189 0.000000 + 3 C 2.381275 1.522101 0.000000 + 4 F 2.791771 2.377890 1.383010 0.000000 + 5 F 2.781324 2.378321 1.383035 2.255595 0.000000 + 6 F 3.580773 2.375542 1.382789 2.254051 2.254014 + 7 H 2.037584 1.110497 2.167662 3.332825 2.657015 + 8 H 2.037684 1.110658 2.167522 2.646872 3.333145 + 6 7 8 + 6 F 0.000000 + 7 H 2.643167 0.000000 + 8 H 2.652219 1.807141 0.000000 + Stoichiometry C2H2F4 + Framework group C1[X(C2H2F4)] + Deg. of freedom 18 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.19D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 10091000 1.955591 -0.119794 -0.000014 + 2 6 10061003 0.892710 0.765358 -0.001426 + 3 6 10061003 -0.422693 -0.000478 -0.000024 + 4 9 10091000 -0.506370 -0.784932 1.135912 + 5 9 10091000 -0.495330 -0.809320 -1.119525 + 6 9 10091000 -1.479458 0.891225 -0.014889 + 7 1 10011000 0.955040 1.406649 -0.905894 + 8 1 10011000 0.954961 1.409464 0.901245 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.0415509 2.6971270 2.6929117 + Leave Link 202 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C2H2F4\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\norflurane\\0,1\F,1.4169659802,0.7775985998,0 + .7715910158\C,0.7712747143,-0.1231883665,-0.0559824254\C,-0.7341545178 + ,0.0892893149,0.0170168624\F,-1.0467998144,1.3703500355,-0.3999414743\ + F,-1.1697477327,-0.086258759,1.3178726929\F,-1.3724488789,-0.823419416 + 7,-0.8025253267\H,1.0225788925,-1.1561787965,0.2649219844\H,1.12283680 + 68,0.0250425284,-1.0990516591\\Version=EM64L-G09RevD.01\HF=0.0009534\R + MSD=0.000e+00\RMSF=3.807e-05\Dipole=0.,0.,0.\PG=C01 [X(C2H2F4)]\\@ + + + IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, + BUT A COMPLEX TASK TO MAKE THEM SIMPLE. + Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:48 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697760. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l101.exe) + -------------- + N-Valeric_Acid + -------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 2.6499 0.20392 0.02104 + C 1.36088 -0.50157 -0.36912 + C 0.13241 0.27946 0.09511 + C -1.16046 -0.43213 -0.29848 + C -2.3757 0.33054 0.15499 + O -3.51793 -0.29574 -0.19141 + O -2.40854 1.38623 0.76266 + H 2.72311 0.31471 1.10765 + H 2.7044 1.1996 -0.43061 + H 3.5156 -0.37197 -0.32077 + H 1.35269 -1.50518 0.07181 + H 1.33409 -0.62515 -1.45802 + H 0.14733 1.28618 -0.34118 + H 0.16589 0.40871 1.18425 + H -1.20971 -0.53753 -1.38787 + H -1.19091 -1.42722 0.15886 + H -4.22312 0.29072 0.1545 + + NAtoms= 17 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 17 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 16 16 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 + IAtWgt= 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + I= 5 IAn= 6 Valence= 5. + JB= 1 J= 4 IAn= 6 IBT= 1 Dist= 1.50D+00 + JB= 2 J= 6 IAn= 8 IBT=12 Dist= 1.35D+00 + JB= 3 J= 7 IAn= 8 IBT= 2 Dist= 1.22D+00 + I= 6 IAn= 8 Valence= 3. + JB= 1 J= 5 IAn= 6 IBT=12 Dist= 1.35D+00 + JB= 2 J= 17 IAn= 1 IBT= 1 Dist= 9.80D-01 + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 2622. + Leave Link 101 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 6.0 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 2.649899 0.203919 0.021043 + 2 6 10061003 1.360885 -0.501571 -0.369115 + 3 6 10061003 0.132405 0.279464 0.095109 + 4 6 10061003 -1.160460 -0.432127 -0.298482 + 5 6 10061000 -2.375699 0.330541 0.154986 + 6 8 10081000 -3.517932 -0.295736 -0.191407 + 7 8 10081002 -2.408541 1.386231 0.762659 + 8 1 10011000 2.723109 0.314706 1.107646 + 9 1 10011000 2.704402 1.199597 -0.430615 + 10 1 10011000 3.515599 -0.371966 -0.320765 + 11 1 10011000 1.352688 -1.505176 0.071807 + 12 1 10011000 1.334086 -0.625145 -1.458021 + 13 1 10011000 0.147329 1.286176 -0.341184 + 14 1 10011000 0.165893 0.408710 1.184245 + 15 1 10011000 -1.209712 -0.537533 -1.387872 + 16 1 10011000 -1.190906 -1.427222 0.158865 + 17 1 10011000 -4.223116 0.290716 0.154503 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.520361 0.000000 + 3 C 2.519716 1.527966 0.000000 + 4 C 3.876272 2.523290 1.527344 0.000000 + 5 C 5.028976 3.863825 2.509338 1.504693 0.000000 + 6 O 6.191682 4.886389 3.706468 2.363840 1.347927 + 7 O 5.247445 4.365006 2.850783 2.447479 1.218534 + 8 H 1.094687 2.168591 2.781765 4.197269 5.187066 + 9 H 1.094687 2.168592 2.781762 4.197278 5.187062 + 10 H 1.094492 2.159150 3.470347 4.676499 5.952079 + 11 H 2.146238 1.096223 2.162077 2.757619 4.156639 + 12 H 2.146238 1.096223 2.162075 2.757635 4.156637 + 13 H 2.750517 2.160910 1.097289 2.159792 2.743190 + 14 H 2.750503 2.160913 1.097289 2.159792 2.743205 + 15 H 4.175091 2.765343 2.160554 1.095585 2.119785 + 16 H 4.175092 2.765362 2.160555 1.095585 2.119784 + 17 H 6.874859 5.664182 4.355941 3.179239 1.847847 + 6 7 8 9 10 + 6 O 0.000000 + 7 O 2.229350 0.000000 + 8 H 6.403965 5.253667 0.000000 + 9 H 6.403958 5.253659 1.774719 0.000000 + 10 H 7.035133 6.273795 1.771981 1.771981 0.000000 + 11 H 5.025432 4.794201 2.502596 3.065184 2.473148 + 12 H 5.025426 4.794196 3.065183 2.502601 2.473145 + 13 H 3.994874 2.785849 3.110869 2.560101 3.754343 + 14 H 3.994900 2.785856 2.560090 3.110837 3.754336 + 15 H 2.611106 3.124555 4.735082 4.387966 4.847132 + 16 H 2.611131 3.124536 4.387939 4.735091 4.847143 + 17 H 0.980237 2.205150 7.011355 7.011343 7.781564 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.764986 0.000000 + 13 H 3.068403 2.511745 0.000000 + 14 H 2.511765 3.068404 1.759894 0.000000 + 15 H 3.103690 2.546273 2.502604 3.066504 0.000000 + 16 H 2.546277 3.103745 3.066505 2.502590 1.784459 + 17 H 5.858469 5.858458 4.509705 4.509733 3.485042 + 16 17 + 16 H 0.000000 + 17 H 3.485058 0.000000 + Stoichiometry C5H10O2 + Framework group C1[X(C5H10O2)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 3.320733 0.333429 -0.000004 + 2 6 10061003 2.099361 -0.571970 -0.000007 + 3 6 10061003 0.802878 0.236617 0.000000 + 4 6 10061003 -0.421781 -0.676065 0.000023 + 5 6 10061000 -1.703382 0.112350 0.000003 + 6 8 10081000 -2.785572 -0.691249 -0.000015 + 7 8 10081002 -1.832360 1.324039 0.000004 + 8 1 10011000 3.334003 0.974323 0.887363 + 9 1 10011000 3.333996 0.974342 -0.887356 + 10 1 10011000 4.236679 -0.265700 -0.000015 + 11 1 10011000 2.133280 -1.221406 0.882481 + 12 1 10011000 2.133275 -1.221394 -0.882505 + 13 1 10011000 0.775244 0.891568 -0.879954 + 14 1 10011000 0.775262 0.891587 0.879940 + 15 1 10011000 -0.411374 -1.311796 -0.892191 + 16 1 10011000 -0.411375 -1.311750 0.892268 + 17 1 10011000 -3.542380 -0.068268 -0.000027 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.9466135 1.0607016 0.9582287 + Leave Link 202 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 17 symmetry adapted cartesian basis functions of A symmetry. + There are 17 symmetry adapted basis functions of A symmetry. + 17 basis functions, 17 primitive gaussians, 17 cartesian basis functions + 12 alpha electrons 12 beta electrons + nuclear repulsion energy 56.8145796134 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 17 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.08868018 0.01958363 0.08868018 0.01958363 0.0236740 ---- + 2 0 0 F F -3.42D-01 0.08868018 0.01958363 0.03032770 0.00669740 0.0189783 ---- + 3 0 0 F T 1.36D+00 0.03499900 0.00865981 0.05362602 0.01288623 0.0172246 ---- + 4 0 0 F F 6.91D-01 0.03499900 0.00865981 0.03707854 0.00890990 0.0135603 ---- + 5 0 0 F T 2.30D+00 0.02665392 0.00708099 0.08361840 0.02179614 0.0128257 ---- + 6 0 0 F F -3.69D-01 0.02665392 0.00708099 0.03082270 0.00803431 0.0116011 ---- + 7 0 0 F T 1.82D+00 0.02456637 0.00529623 0.05214597 0.01376183 0.0109721 ---- + 8 0 0 F F -2.97D-01 0.02456637 0.00529623 0.01550371 0.00409158 0.0102211 ---- + 9 0 0 F T 3.95D+00 0.00700690 0.00211847 0.03660342 0.00967025 0.0100581 ---- + 10 0 0 F F -4.95D-01 0.00700690 0.00211847 0.01812870 0.00478942 0.0100500 ---- + 11 0 0 F T 2.15D+00 0.00477179 0.00167617 0.01197376 0.00488083 0.0098297 ---- + 12 0 0 F F 1.28D-01 0.00477179 0.00167617 0.00152855 0.00062308 0.0096583 ---- + 13 0 0 F T 1.80D+00 0.00688905 0.00176146 0.01447512 0.00550391 0.0096560 ---- + 14 0 0 F F -3.41D-01 0.00688905 0.00176146 0.00494205 0.00187913 0.0095875 ---- + 15 0 0 F T 1.57D+00 0.00502714 0.00137146 0.00973914 0.00362478 0.0095624 ---- + 16 0 0 F F 9.16D-02 0.00502714 0.00137146 0.00089187 0.00033194 0.0094808 ---- + 17 0 0 F T 5.17D+00 0.00179596 0.00061112 0.01568332 0.00395673 0.0094802 ---- + 18 0 0 F F -4.46D-01 0.00179596 0.00061112 0.00698825 0.00176306 0.0094706 ---- + 19 0 0 F T 2.51D+00 0.00182005 0.00056886 0.00689621 0.00219367 0.0094529 ---- + 20 0 0 F T 2.97D+00 0.00166570 0.00046872 0.00560710 0.00219367 0.0094314 ---- + 21 0 0 T F 3.63D-01 0.00166570 0.00046872 0.00203343 0.00079554 0.0094444 ---- + 22 0 0 F T 1.58D+00 0.00127761 0.00032280 0.00228071 0.00079554 0.0094251 ---- + 23 0 0 F F 2.15D-01 0.00127761 0.00032280 0.00048940 0.00017071 0.0094202 ---+ + 24 0 0 F T 1.55D+00 0.00087221 0.00033604 0.00240267 0.00096625 0.0094200 ---- + 25 0 0 F F 7.55D-01 0.00087221 0.00033604 0.00181486 0.00072986 0.0094136 ---- + 26 0 0 F T 1.58D+00 0.00165158 0.00042198 0.00386483 0.00169611 0.0094122 ---- + 27 0 0 F T 2.40D+00 0.00087886 0.00033327 0.00330199 0.00169611 0.0094046 ---- + 28 0 0 F T 3.46D+00 0.00091693 0.00023588 0.00364468 0.00169611 0.0093977 ---- + 29 0 0 T F 4.40D-01 0.00091693 0.00023588 0.00160280 0.00074589 0.0093990 ---- + 30 0 0 F T 1.31D+00 0.00098555 0.00024877 0.00163643 0.00074589 0.0093957 ---- + 31 0 0 F T 3.44D+00 0.00054079 0.00014571 0.00174407 0.00074589 0.0093934 ---- + 32 0 0 F F -2.46D-01 0.00054079 0.00014571 0.00042848 0.00018325 0.0093920 --++ + 33 0 0 F T 2.15D+00 0.00042849 0.00013810 0.00133301 0.00056264 0.0093918 ---- + 34 0 0 F F 3.69D-01 0.00042849 0.00013810 0.00049188 0.00020761 0.0093905 ---+ + 35 0 0 F T 1.55D+00 0.00065691 0.00018853 0.00227948 0.00077025 0.0093904 ---- + 36 0 0 F T 1.94D+00 0.00049867 0.00015120 0.00230926 0.00077025 0.0093892 ---- + 37 0 0 F T 1.70D+00 0.00047858 0.00016821 0.00219516 0.00077025 0.0093883 ---- + 38 0 0 F T 1.97D+00 0.00052849 0.00016125 0.00217841 0.00077025 0.0093871 ---- + 39 0 0 F F 2.93D-01 0.00052849 0.00016125 0.00063752 0.00022542 0.0093853 ---+ + 40 0 0 F T 1.98D+00 0.00065468 0.00015890 0.00298952 0.00099567 0.0093852 ---- + 41 0 0 F F 1.43D-01 0.00065468 0.00015890 0.00042638 0.00014201 0.0093838 --++ + 42 0 0 F T 2.42D+00 0.00051592 0.00015806 0.00329946 0.00113768 0.0093838 ---- + 43 0 0 F F -2.48D-01 0.00051592 0.00015806 0.00081783 0.00028199 0.0093827 ---+ + 44 0 0 F T 1.73D+00 0.00054704 0.00015754 0.00216135 0.00085568 0.0093826 ---- + 45 0 0 F T 1.97D+00 0.00047307 0.00014169 0.00222168 0.00085568 0.0093815 ---- + 46 0 0 F F -4.21D-01 0.00047307 0.00014169 0.00093542 0.00036028 0.0093813 ---- + 47 0 0 F T 4.11D+00 0.00019896 0.00007236 0.00136061 0.00049541 0.0093810 -+-- + 48 0 0 F F -4.25D-01 0.00019896 0.00007236 0.00057891 0.00021079 0.0093808 -+-+ + 49 0 0 F T 2.27D+00 0.00026423 0.00006740 0.00076635 0.00028462 0.0093807 -+-+ + 50 0 0 F T 1.04D+00 0.00035108 0.00008696 0.00085779 0.00028462 0.0093805 ---+ + 51 0 0 T T 1.00D+00 0.00042192 0.00009801 0.00042192 0.00009801 0.0093806 --++ + 52 0 0 F T 1.48D+00 0.00028888 0.00006264 0.00026429 0.00009801 0.0093804 -+++ + 53 0 0 T T 1.00D+00 0.00037197 0.00008839 0.00037197 0.00008839 0.0093805 --++ + 54 0 0 T T 1.00D+00 0.00068739 0.00012987 0.00063114 0.00011961 0.0093806 ---+ + 55 0 0 T T 1.00D+00 0.00125282 0.00022789 0.00112028 0.00020510 0.0093811 ---+ + 56 0 0 T T 1.00D+00 0.00214200 0.00037903 0.00212874 0.00037671 0.0093823 ---- + 57 0 0 T T 1.00D+00 0.00417782 0.00073003 0.00412386 0.00072053 0.0093874 ---- + 58 0 0 T T 1.00D+00 0.00802892 0.00139567 0.00801871 0.00139390 0.0094059 ---- + 59 0 0 T T 1.00D+00 0.01571273 0.00271642 0.01571326 0.00271651 0.0094768 ---- + 60 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00785663 0.00135825 0.0097485 ---- + 61 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00392832 0.00067913 0.0094726 ---- + 62 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00196416 0.00033956 0.0094035 ---- + 63 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00098208 0.00016978 0.0093862 ---+ + 64 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00049104 0.00008489 0.0093819 ---+ + 65 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00024552 0.00004245 0.0093808 --++ + 66 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00012276 0.00002122 0.0093805 --++ + 67 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00006138 0.00001061 0.0093805 --++ + 68 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00003069 0.00000531 0.0093805 --++ + 69 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00001534 0.00000265 0.0093805 --++ + 70 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00000767 0.00000133 0.0093805 --++ + 71 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00000384 0.00000066 0.0093805 --++ + 72 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00000192 0.00000033 0.0093804 --++ + 73 0 0 T F 5.00D-01 0.01571273 0.00271642 0.00000096 0.00000017 0.0093804 --++ + 74 0 0 T T 1.00D+00 0.00028888 0.00006267 0.00028958 0.00006258 0.0093804 -+++ + 75 0 0 F T 1.49D+00 0.00016896 0.00003892 0.00019542 0.00006258 0.0093804 -+++ + 76 0 0 F T 1.25D+00 0.00017349 0.00004695 0.00019560 0.00006258 0.0093804 -+++ + 77 0 0 F T 1.14D+00 0.00021672 0.00004065 0.00022066 0.00006258 0.0093803 -+++ + 78 0 0 F T 1.41D+00 0.00022232 0.00004196 0.00033349 0.00006258 0.0093803 -+++ + 79 0 0 F T 1.00D+00 0.00023849 0.00004873 0.00029449 0.00007410 0.0093803 -+++ + 80 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00014725 0.00003705 0.0093804 -+++ + 81 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00007362 0.00001853 0.0093803 -+++ + 82 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00003681 0.00000926 0.0093803 -+++ + 83 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00001841 0.00000463 0.0093803 -+++ + 84 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00000920 0.00000232 0.0093803 -+++ + 85 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00000460 0.00000116 0.0093803 -+++ + 86 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00000230 0.00000058 0.0093803 -+++ + 87 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00000115 0.00000029 0.0093803 -+++ + 88 0 0 T F 5.00D-01 0.00023849 0.00004873 0.00000058 0.00000014 0.0093803 -+++ + 89 0 0 T T 1.00D+00 0.00023909 0.00004883 0.00018150 0.00004663 0.0093803 -+++ + 90 0 0 F T 2.62D+00 0.00012771 0.00002378 0.00013159 0.00004663 0.0093803 -+++ + 91 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00006580 0.00002332 0.0093803 -+++ + 92 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00003290 0.00001166 0.0093803 -+++ + 93 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00001645 0.00000583 0.0093803 -+++ + 94 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00000822 0.00000291 0.0093803 -+++ + 95 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00000411 0.00000146 0.0093803 -+++ + 96 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00000206 0.00000073 0.0093803 -+++ + 97 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00000103 0.00000036 0.0093803 -+++ + 98 0 0 T F 5.00D-01 0.00012771 0.00002378 0.00000051 0.00000018 0.0093803 -+++ + 99 0 0 T T 1.00D+00 0.00012848 0.00002389 0.00012489 0.00002375 0.0093803 -+++ + 100 0 0 F T 1.55D+00 0.00006028 0.00001544 0.00007371 0.00002375 0.0093802 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.006716104 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 728.049736940 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -728.049736940 + Harmonic stretch III 0.000890686 + UFF 3-term bend 0.001600602 + UFF 2-term bend 0.000162860 + UFF torsion fixed V 0.000005696 + UFF torsion w/ bond order V 0.000000000 + UFF torsion w/ sp3 V 0.000004296 + Three term Wilson angle 0.000000000 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.006716104 + Stretching 0.000890686 + Bending 0.001763463 + Torsion 0.000009992 + Out-of-plane 0.000000000 + Energy= 9.380245038E-03 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008208 0.000001235 0.000000810 + 2 6 -0.000000537 0.000005972 0.000003464 + 3 6 -0.000004462 -0.000007787 -0.000004425 + 4 6 0.000033789 -0.000000854 -0.000000944 + 5 6 -0.000062341 -0.000020882 -0.000011263 + 6 8 0.000055422 0.000004110 0.000001741 + 7 8 0.000036832 0.000003766 0.000001681 + 8 1 -0.000014823 -0.000000762 0.000005212 + 9 1 -0.000014922 0.000003942 -0.000003057 + 10 1 -0.000013185 -0.000004492 -0.000002404 + 11 1 -0.000005843 0.000001703 0.000002807 + 12 1 -0.000005873 0.000003147 0.000000207 + 13 1 -0.000008934 0.000003908 0.000002079 + 14 1 -0.000008966 0.000003639 0.000002500 + 15 1 0.000006437 -0.000008277 -0.000005242 + 16 1 0.000006440 -0.000008621 -0.000004776 + 17 1 0.000009175 0.000020254 0.000011610 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000062341 RMS 0.000015444 + Leave Link 716 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15444D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-1.21641112D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 5.02816 -0.00001 0.00000 -0.00001 -0.00001 5.02815 + Y1 0.40552 0.00000 0.00000 0.00000 0.00000 0.40552 + Z1 0.05112 0.00000 0.00000 0.00000 0.00000 0.05112 + X2 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 + Y2 -0.94440 0.00001 0.00000 0.00001 0.00001 -0.94440 + Z2 -0.69579 0.00000 0.00000 0.00000 0.00000 -0.69579 + X3 0.26209 0.00000 0.00000 0.00000 0.00000 0.26209 + Y3 0.53600 -0.00001 0.00000 -0.00001 -0.00001 0.53599 + Z3 0.18413 0.00000 0.00000 0.00000 0.00000 0.18412 + X4 -2.18565 0.00003 0.00000 0.00003 0.00003 -2.18562 + Y4 -0.83006 0.00000 0.00000 0.00000 0.00000 -0.83007 + Z4 -0.57189 0.00000 0.00000 0.00000 0.00000 -0.57190 + X5 -4.53529 -0.00006 0.00000 -0.00006 -0.00006 -4.53535 + Y5 0.54441 -0.00002 0.00000 -0.00002 -0.00002 0.54439 + Z5 0.24729 -0.00001 0.00000 -0.00001 -0.00001 0.24728 + X6 -6.75755 0.00006 0.00000 0.00006 0.00006 -6.75750 + Y6 -0.44803 0.00000 0.00000 0.00000 0.00000 -0.44803 + Z6 -0.29660 0.00000 0.00000 0.00000 0.00000 -0.29660 + X7 -4.40200 0.00004 0.00000 0.00004 0.00004 -4.40196 + Y7 2.54366 0.00000 0.00000 0.00000 0.00000 2.54366 + Z7 1.39570 0.00000 0.00000 0.00000 0.00000 1.39570 + X8 5.14302 -0.00001 0.00000 -0.00001 -0.00001 5.14300 + Y8 0.60181 0.00000 0.00000 0.00000 0.00000 0.60181 + Z8 2.13803 0.00001 0.00000 0.00001 0.00001 2.13803 + X9 5.10692 -0.00001 0.00000 -0.00001 -0.00001 5.10690 + Y9 2.30924 0.00000 0.00000 0.00000 0.00000 2.30924 + Z9 -0.83012 0.00000 0.00000 0.00000 0.00000 -0.83013 + X10 6.67933 -0.00001 0.00000 -0.00001 -0.00001 6.67932 + Y10 -0.70813 0.00000 0.00000 0.00000 0.00000 -0.70814 + Z10 -0.60959 0.00000 0.00000 0.00000 0.00000 -0.60960 + X11 2.58366 -0.00001 0.00000 -0.00001 -0.00001 2.58365 + Y11 -2.85899 0.00000 0.00000 0.00000 0.00000 -2.85899 + Z11 0.16986 0.00000 0.00000 0.00000 0.00000 0.16986 + X12 2.54772 -0.00001 0.00000 -0.00001 -0.00001 2.54772 + Y12 -1.15891 0.00000 0.00000 0.00000 0.00000 -1.15891 + Z12 -2.78556 0.00000 0.00000 0.00000 0.00000 -2.78556 + X13 0.28780 -0.00001 0.00000 -0.00001 -0.00001 0.28780 + Y13 2.44950 0.00000 0.00000 0.00000 0.00000 2.44950 + Z13 -0.68685 0.00000 0.00000 0.00000 0.00000 -0.68684 + X14 0.32384 -0.00001 0.00000 -0.00001 -0.00001 0.32383 + Y14 0.74559 0.00000 0.00000 0.00000 0.00000 0.74559 + Z14 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 + X15 -2.24194 0.00001 0.00000 0.00001 0.00001 -2.24193 + Y15 -1.04849 -0.00001 0.00000 -0.00001 -0.00001 -1.04849 + Z15 -2.66031 -0.00001 0.00000 -0.00001 -0.00001 -2.66031 + X16 -2.20607 0.00001 0.00000 0.00001 0.00001 -2.20606 + Y16 -2.74555 -0.00001 0.00000 -0.00001 -0.00001 -2.74555 + Z16 0.29000 0.00000 0.00000 0.00000 0.00000 0.29000 + X17 -8.22603 0.00001 0.00000 0.00001 0.00001 -8.22602 + Y17 0.61362 0.00002 0.00000 0.00002 0.00002 0.61364 + Z17 0.33193 0.00001 0.00000 0.00001 0.00001 0.33194 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000015 0.000300 YES + Maximum Displacement 0.000062 0.001800 YES + RMS Displacement 0.000015 0.001200 YES + Predicted change in Energy=-6.082055D-09 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 17 0.136 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 2.660787 0.214592 0.027050 + 2 6 10061003 1.371549 -0.499756 -0.368196 + 3 6 10061003 0.138692 0.283638 0.097435 + 4 6 10061003 -1.156599 -0.439251 -0.302633 + 5 6 10061000 -2.399970 0.288089 0.130858 + 6 8 10081000 -3.575943 -0.237089 -0.156955 + 7 8 10081002 -2.329439 1.346047 0.738571 + 8 1 10011000 2.721569 0.318464 1.131396 + 9 1 10011000 2.702464 1.221996 -0.439282 + 10 1 10011000 3.534551 -0.374727 -0.322583 + 11 1 10011000 1.367214 -1.512914 0.089887 + 12 1 10011000 1.348197 -0.613270 -1.474053 + 13 1 10011000 0.152300 1.296220 -0.363464 + 14 1 10011000 0.171369 0.394548 1.204036 + 15 1 10011000 -1.186382 -0.554835 -1.407774 + 16 1 10011000 -1.167402 -1.452880 0.153462 + 17 1 10011000 -4.353026 0.324713 0.175648 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.525990 0.000000 + 3 C 2.524022 1.533119 0.000000 + 4 C 3.886983 2.529721 1.536359 0.000000 + 5 C 5.062356 3.885114 2.538886 1.504298 0.000000 + 6 O 6.255771 4.958961 3.759572 2.432143 1.319682 + 7 O 5.166121 4.281265 2.762506 2.376331 1.222115 + 8 H 1.110885 2.177341 2.782362 4.203660 5.218444 + 9 H 1.110885 2.177341 2.782357 4.203662 5.218436 + 10 H 1.110407 2.167092 3.484497 4.691636 5.988612 + 11 H 2.159064 1.111912 2.176447 2.770641 4.175760 + 12 H 2.159064 1.111913 2.176446 2.770650 4.175757 + 13 H 2.759516 2.170742 1.112626 2.174575 2.788326 + 14 H 2.759508 2.170743 1.112626 2.174574 2.788338 + 15 H 4.177493 2.761660 2.173594 1.111568 2.133239 + 16 H 4.177496 2.761674 2.173595 1.111568 2.133239 + 17 H 7.016251 5.809154 4.492586 3.321075 1.953912 + 6 7 8 9 10 + 6 O 0.000000 + 7 O 2.205007 0.000000 + 8 H 6.451910 5.169421 0.000000 + 9 H 6.451901 5.169407 1.812116 0.000000 + 10 H 7.113754 6.202700 1.804303 1.804303 0.000000 + 11 H 5.111111 4.718018 2.504589 3.089117 2.482529 + 12 H 5.111106 4.718011 3.089117 2.504594 2.482525 + 13 H 4.036518 2.715877 3.129178 2.552371 3.772712 + 14 H 4.036534 2.715888 2.552368 3.129154 3.772710 + 15 H 2.715789 3.086540 4.741531 4.383860 4.847400 + 16 H 2.715801 3.086532 4.383846 4.741536 4.847411 + 17 H 1.014940 2.335575 7.138864 7.138851 7.934186 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.804336 0.000000 + 13 H 3.093991 2.511917 0.000000 + 14 H 2.511929 3.093991 1.808433 0.000000 + 15 H 3.111552 2.536118 2.511784 3.092955 0.000000 + 16 H 2.536123 3.111588 3.092956 2.511773 1.801195 + 17 H 6.008774 6.008765 4.640304 4.640324 3.648076 + 16 17 + 16 H 0.000000 + 17 H 3.648085 0.000000 + Stoichiometry C5H10O2 + Framework group C1[X(C5H10O2)] + Deg. of freedom 45 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.52D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 3.328834 0.331651 -0.000002 + 2 6 10061003 2.103841 -0.578315 -0.000007 + 3 6 10061003 0.806527 0.238648 0.000003 + 4 6 10061003 -0.423773 -0.681550 0.000013 + 5 6 10061000 -1.726765 0.070197 0.000002 + 6 8 10081000 -2.854988 -0.614399 -0.000008 + 7 8 10081002 -1.747214 1.292141 0.000001 + 8 1 10011000 3.332253 0.974377 0.906064 + 9 1 10011000 3.332243 0.974401 -0.906052 + 10 1 10011000 4.251209 -0.286595 -0.000016 + 11 1 10011000 2.138391 -1.227359 0.902156 + 12 1 10011000 2.138387 -1.227344 -0.902180 + 13 1 10011000 0.781387 0.886486 -0.904215 + 14 1 10011000 0.781400 0.886489 0.904218 + 15 1 10011000 -0.395551 -1.332492 -0.900576 + 16 1 10011000 -0.395553 -1.332469 0.900619 + 17 1 10011000 -3.678538 -0.021213 -0.000017 + --------------------------------------------------------------------- + Rotational constants (GHZ): 8.2677024 1.0503161 0.9550967 + Leave Link 202 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C5H10O2\JINTAOWU\10-Dec-2023\0\\#P opt gue + ss=mix uff IOp(2/9=2000)\\N-Valeric_Acid\\0,1\C,2.6607871182,0.2145917 + 231,0.0270496768\C,1.3715490771,-0.4997557398,-0.3681962228\C,0.138691 + 9008,0.2836376494,0.0974348799\C,-1.1565985139,-0.4392512405,-0.302633 + 3884\C,-2.3999702518,0.288089364,0.1308584977\O,-3.5759428727,-0.23708 + 87298,-0.1569546003\O,-2.3294388027,1.3460474383,0.7385705384\H,2.7215 + 685774,0.3184642411,1.1313960945\H,2.7024641046,1.2219955418,-0.439282 + 2737\H,3.5345509368,-0.374727276,-0.3225832537\H,1.3672137688,-1.51291 + 42913,0.0898871141\H,1.3481965075,-0.6132699525,-1.4740527636\H,0.1522 + 996874,1.296219945,-0.3634636791\H,0.1713691059,0.3945481773,1.2040362 + 4\H,-1.1863821984,-0.5548351114,-1.4077741098\H,-1.1674017441,-1.45288 + 00861,0.1534616572\H,-4.3530255708,0.3247125972,0.175648313\\Version=E + M64L-G09RevD.01\HF=0.0093802\RMSD=0.000e+00\RMSF=1.544e-05\Dipole=0.,0 + .,0.\PG=C01 [X(C5H10O2)]\\@ + + + IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, + BUT A COMPLEX TASK TO MAKE THEM SIMPLE. + Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:48 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3697911. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:48 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l101.exe) + ------------- + Butenoic_Acid + ------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -2.07298 0.19896 0.04597 + C -0.63325 0.42436 0.36987 + C -0.00938 1.60235 0.21845 + C 1.41296 1.74205 0.56085 + O 1.82015 3.00012 0.32989 + O 2.16063 0.88612 0.99185 + H -2.16585 -0.57916 -0.71776 + H -2.60914 -0.13119 0.94091 + H -2.55946 1.1051 -0.32878 + H -0.08246 -0.43541 0.74928 + H -0.51683 2.4833 -0.1551 + H 2.76564 2.98696 0.58614 + + NAtoms= 12 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 12 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 16 16 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 + IAtWgt= 1 1 + AtmWgt= 1.0078250 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 + Generating MM parameters. + I= 4 IAn= 6 Valence= 5. + JB= 1 J= 3 IAn= 6 IBT= 1 Dist= 1.47D+00 + JB= 2 J= 5 IAn= 8 IBT=12 Dist= 1.34D+00 + JB= 3 J= 6 IAn= 8 IBT= 2 Dist= 1.22D+00 + I= 5 IAn= 8 Valence= 3. + JB= 1 J= 4 IAn= 6 IBT=12 Dist= 1.34D+00 + JB= 2 J= 12 IAn= 1 IBT= 1 Dist= 9.80D-01 + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 1721. + Leave Link 101 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 5.1 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -2.072984 0.198957 0.045968 + 2 6 10061002 -0.633247 0.424362 0.369871 + 3 6 10061002 -0.009379 1.602350 0.218451 + 4 6 10061000 1.412959 1.742054 0.560850 + 5 8 10081000 1.820145 3.000124 0.329890 + 6 8 10081002 2.160634 0.886123 0.991846 + 7 1 10011000 -2.165853 -0.579162 -0.717759 + 8 1 10011000 -2.609142 -0.131188 0.940905 + 9 1 10011000 -2.559457 1.105099 -0.328776 + 10 1 10011000 -0.082460 -0.435414 0.749283 + 11 1 10011000 -0.516833 2.483295 -0.155098 + 12 1 10011000 2.765643 2.986965 0.586136 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.492837 0.000000 + 3 C 2.501545 1.341564 0.000000 + 4 C 3.846823 2.441258 1.469625 0.000000 + 5 O 4.804539 3.557426 2.305070 1.342342 0.000000 + 6 O 4.392084 2.899284 2.412484 1.215481 2.241231 + 7 H 1.094246 2.130464 3.207158 4.453176 5.458666 + 8 H 1.094246 2.130464 3.207158 4.453175 5.458666 + 9 H 1.094615 2.159119 2.655111 4.120344 4.817248 + 10 H 2.204374 1.089282 2.107037 2.648235 3.949521 + 11 H 2.771323 2.127992 1.083103 2.187719 2.442087 + 12 H 5.610444 4.262178 3.122995 1.838532 0.979694 + 6 7 8 9 10 + 6 O 0.000000 + 7 H 4.877324 0.000000 + 8 H 4.877323 1.774360 0.000000 + 9 H 4.906246 1.772841 1.772841 0.000000 + 10 H 2.614721 2.552136 2.552136 3.109808 0.000000 + 11 H 3.321937 3.523421 3.523422 2.470203 3.086332 + 12 H 2.223550 6.223910 6.223910 5.721466 4.455444 + 11 12 + 11 H 0.000000 + 12 H 3.402610 0.000000 + Stoichiometry C4H6O2 + Framework group C1[X(C4H6O2)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -2.741210 -0.143865 0.000000 + 2 6 10061002 -1.327920 0.336941 0.000001 + 3 6 10061002 -0.262046 -0.477743 0.000000 + 4 6 10061000 1.099334 0.075829 0.000000 + 5 8 10081000 2.000361 -0.919176 0.000000 + 6 8 10081002 1.424862 1.246908 -0.000001 + 7 1 10011000 -3.261876 0.229218 0.887180 + 8 1 10011000 -3.261876 0.229222 -0.887179 + 9 1 10011000 -2.806422 -1.236535 -0.000003 + 10 1 10011000 -1.184339 1.416718 0.000002 + 11 1 10011000 -0.357051 -1.556671 -0.000001 + 12 1 10011000 2.860832 -0.450785 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.9715085 1.9203953 1.6267214 + Leave Link 202 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 12 symmetry adapted cartesian basis functions of A symmetry. + There are 12 symmetry adapted basis functions of A symmetry. + 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 34.1677550098 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 12 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.10730592 0.02404423 0.10730592 0.02404423 0.0246308 ---- + 2 0 0 F F -3.59D-01 0.10730592 0.02404423 0.03853799 0.00863528 0.0200605 ---- + 3 0 0 F T 1.26D+00 0.03638486 0.01109320 0.05370649 0.01540896 0.0179468 ---- + 4 0 0 F F 1.08D+00 0.03638486 0.01109320 0.05812412 0.01667642 0.0137037 ---- + 5 0 0 F T 2.96D+00 0.02386420 0.00836817 0.10644556 0.03208538 0.0121341 ---- + 6 0 0 F F -3.63D-01 0.02386420 0.00836817 0.03859388 0.01163317 0.0105274 ---- + 7 0 0 F T 1.92D+00 0.03468748 0.00712287 0.06180614 0.02045221 0.0097583 ---- + 8 0 0 F F -4.37D-01 0.03468748 0.00712287 0.02700833 0.00893730 0.0093650 ---- + 9 0 0 F T 3.05D+00 0.00931105 0.00314734 0.04164069 0.01151491 0.0087731 ---- + 10 0 0 F F -3.05D-01 0.00931105 0.00314734 0.01271444 0.00351593 0.0084685 ---- + 11 0 0 F T 2.47D+00 0.00550014 0.00238694 0.03247389 0.00799898 0.0083955 ---- + 12 0 0 F F 1.23D-02 0.00550014 0.00238694 0.00039941 0.00009838 0.0081384 --++ + 13 0 0 F T 1.75D+00 0.01065906 0.00260062 0.02991764 0.00809736 0.0081384 ---- + 14 0 0 F F -2.97D-01 0.01065906 0.00260062 0.00889180 0.00240661 0.0080155 ---- + 15 0 0 F T 2.93D+00 0.00638622 0.00140445 0.01670052 0.00569075 0.0079887 ---- + 16 0 0 T F 2.79D-01 0.00638622 0.00140445 0.00465509 0.00158624 0.0081535 ---- + 17 0 0 F T 2.13D+00 0.00159962 0.00063110 0.00461810 0.00158624 0.0079598 ---- + 18 0 0 F F 3.34D-01 0.00159962 0.00063110 0.00154221 0.00052972 0.0079406 ---- + 19 0 0 F T 2.45D+00 0.00176645 0.00058380 0.00799074 0.00211596 0.0079394 ---- + 20 0 0 F F -1.60D-01 0.00176645 0.00058380 0.00127804 0.00033843 0.0079272 ---- + 21 0 0 F T 5.64D+00 0.00079318 0.00026299 0.00399828 0.00177753 0.0079267 ---- + 22 0 0 T F 3.52D-01 0.00079318 0.00026299 0.00140916 0.00062648 0.0079326 ---- + 23 0 0 F T 1.44D+00 0.00078963 0.00027244 0.00161408 0.00062648 0.0079242 ---- + 24 0 0 F F 4.14D-01 0.00078963 0.00027244 0.00066897 0.00025965 0.0079217 ---+ + 25 0 0 F T 1.81D+00 0.00068107 0.00026497 0.00265926 0.00088612 0.0079215 ---- + 26 0 0 F F -1.48D-01 0.00068107 0.00026497 0.00039293 0.00013093 0.0079196 --++ + 27 0 0 F T 2.00D+00 0.00052829 0.00021165 0.00218586 0.00075519 0.0079196 ---- + 28 0 0 F T 1.63D+00 0.00061181 0.00022453 0.00187549 0.00075519 0.0079178 ---- + 29 0 0 F T 1.42D+00 0.00053652 0.00020618 0.00163323 0.00075519 0.0079164 ---- + 30 0 0 F T 5.05D+00 0.00034911 0.00014130 0.00176598 0.00075519 0.0079155 ---- + 31 0 0 T F 3.64D-01 0.00034911 0.00014130 0.00064227 0.00027465 0.0079168 ---+ + 32 0 0 F T 1.13D+00 0.00041877 0.00015697 0.00073120 0.00027465 0.0079148 ---+ + 33 0 0 F T 2.42D+00 0.00033566 0.00009906 0.00072839 0.00027465 0.0079142 ---+ + 34 0 0 F T 1.00D+00 0.00044405 0.00013999 0.00058704 0.00028594 0.0079139 ---+ + 35 0 0 F T 1.39D+00 0.00060795 0.00016960 0.00071520 0.00028594 0.0079138 ---+ + 36 0 0 F T 1.56D+00 0.00040378 0.00012673 0.00056083 0.00028594 0.0079132 ---+ + 37 0 0 F T 1.21D+00 0.00039217 0.00014388 0.00054955 0.00028594 0.0079131 ---+ + 38 0 0 F T 1.92D+00 0.00039974 0.00013277 0.00054450 0.00028594 0.0079129 ---+ + 39 0 0 F T 1.00D+00 0.00061663 0.00019201 0.00079578 0.00037844 0.0079129 ---- + 40 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00039789 0.00018922 0.0079142 --++ + 41 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00019895 0.00009461 0.0079133 --++ + 42 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00009947 0.00004731 0.0079130 --++ + 43 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00004974 0.00002365 0.0079129 --++ + 44 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00002487 0.00001183 0.0079129 --++ + 45 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00001243 0.00000591 0.0079129 --++ + 46 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00000622 0.00000296 0.0079129 --++ + 47 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00000311 0.00000148 0.0079129 --++ + 48 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00000155 0.00000074 0.0079129 --++ + 49 0 0 T F 5.00D-01 0.00061663 0.00019201 0.00000078 0.00000037 0.0079129 --++ + 50 0 0 T T 1.00D+00 0.00061686 0.00019212 0.00061124 0.00018997 0.0079129 ---+ + 51 0 0 F T 1.35D+00 0.00058557 0.00014927 0.00049744 0.00018997 0.0079127 ---+ + 52 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00024872 0.00009498 0.0079138 --++ + 53 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00012436 0.00004749 0.0079130 --++ + 54 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00006218 0.00002375 0.0079128 --++ + 55 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00003109 0.00001187 0.0079127 --++ + 56 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00001554 0.00000594 0.0079127 --++ + 57 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00000777 0.00000297 0.0079127 --++ + 58 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00000389 0.00000148 0.0079127 --++ + 59 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00000194 0.00000074 0.0079127 --++ + 60 0 0 T F 5.00D-01 0.00058557 0.00014927 0.00000097 0.00000037 0.0079127 --++ + 61 0 0 T T 1.00D+00 0.00058648 0.00014960 0.00051980 0.00013742 0.0079127 ---+ + 62 0 0 F T 1.38D+00 0.00041426 0.00010126 0.00054216 0.00013742 0.0079125 ---+ + 63 0 0 T T 1.00D+00 0.00085714 0.00023749 0.00085714 0.00023749 0.0079129 ---+ + 64 0 0 T T 1.00D+00 0.00146565 0.00037433 0.00150842 0.00038594 0.0079138 ---- + 65 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00075421 0.00019297 0.0079178 ---+ + 66 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00037710 0.00009648 0.0079140 --++ + 67 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00018855 0.00004824 0.0079129 --++ + 68 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00009428 0.00002412 0.0079126 --++ + 69 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00004714 0.00001206 0.0079126 --++ + 70 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00002357 0.00000603 0.0079125 --++ + 71 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00001178 0.00000302 0.0079125 --++ + 72 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00000589 0.00000151 0.0079125 --++ + 73 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00000295 0.00000075 0.0079125 --++ + 74 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00000147 0.00000038 0.0079125 --++ + 75 0 0 T F 5.00D-01 0.00146565 0.00037433 0.00000074 0.00000019 0.0079125 --++ + 76 0 0 T T 1.00D+00 0.00041519 0.00010142 0.00030999 0.00009264 0.0079125 --++ + 77 0 0 F T 1.36D+00 0.00026271 0.00008425 0.00027010 0.00009264 0.0079125 --++ + 78 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00013505 0.00004632 0.0079125 --++ + 79 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00006753 0.00002316 0.0079125 --++ + 80 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00003376 0.00001158 0.0079125 --++ + 81 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00001688 0.00000579 0.0079125 --++ + 82 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00000844 0.00000289 0.0079125 --++ + 83 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00000422 0.00000145 0.0079125 --++ + 84 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00000211 0.00000072 0.0079125 --++ + 85 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00000106 0.00000036 0.0079125 --++ + 86 0 0 T F 5.00D-01 0.00026271 0.00008425 0.00000053 0.00000018 0.0079125 --++ + 87 0 0 T T 1.00D+00 0.00026298 0.00008433 0.00026222 0.00008416 0.0079125 --++ + 88 0 0 F T -4.26D-04 0.00024476 0.00007099 0.00024476 0.00007099 0.0079124 -+++ + 89 0 0 F T -3.95D-04 0.00027508 0.00006582 0.00027508 0.00006582 0.0079124 -+++ + 90 0 0 F T -3.81D-04 0.00025949 0.00006346 0.00025949 0.00006346 0.0079124 -+++ + 91 0 0 F T -3.76D-04 0.00028667 0.00006264 0.00028667 0.00006264 0.0079124 -+++ + 92 0 0 F T -3.76D-04 0.00027202 0.00006264 0.00027202 0.00006264 0.0079123 -+++ + 93 0 0 F T -3.79D-04 0.00029720 0.00006309 0.00029720 0.00006309 0.0079123 -+++ + 94 0 0 F T 1.23D+00 0.00028361 0.00006376 0.00055323 0.00015723 0.0079123 -+-+ + 95 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00027661 0.00007861 0.0079130 -+++ + 96 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00013831 0.00003931 0.0079125 -+++ + 97 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00006915 0.00001965 0.0079124 -+++ + 98 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00003458 0.00000983 0.0079123 -+++ + 99 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00001729 0.00000491 0.0079123 -+++ + 100 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00000864 0.00000246 0.0079123 -+++ + 101 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00000432 0.00000123 0.0079123 -+++ + 102 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00000216 0.00000061 0.0079123 -+++ + 103 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00000108 0.00000031 0.0079123 -+++ + 104 0 0 T F 5.00D-01 0.00028361 0.00006376 0.00000054 0.00000015 0.0079123 -+++ + 105 0 0 T T 1.00D+00 0.00028405 0.00006388 0.00025584 0.00006148 0.0079123 -+++ + 106 0 0 F T 1.00D+00 0.00025785 0.00005683 0.00015323 0.00006347 0.0079123 -+++ + 107 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00007662 0.00003174 0.0079124 -+++ + 108 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00003831 0.00001587 0.0079123 -+++ + 109 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00001915 0.00000793 0.0079123 -+++ + 110 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00000958 0.00000397 0.0079123 -+++ + 111 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00000479 0.00000198 0.0079123 -+++ + 112 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00000239 0.00000099 0.0079123 -+++ + 113 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00000120 0.00000050 0.0079123 -+++ + 114 0 0 T F 5.00D-01 0.00025785 0.00005683 0.00000060 0.00000025 0.0079123 -+++ + 115 0 0 T T 1.00D+00 0.00025925 0.00005703 0.00023410 0.00005607 0.0079123 -+++ + 116 0 0 F T 1.13D+00 0.00018549 0.00004752 0.00018586 0.00005607 0.0079123 -+++ + 117 0 0 T F 5.00D-01 0.00018549 0.00004752 0.00009293 0.00002803 0.0079123 -+++ + 118 0 0 T F 5.00D-01 0.00018549 0.00004752 0.00004646 0.00001402 0.0079123 -+++ + 119 0 0 T F 5.00D-01 0.00018549 0.00004752 0.00002323 0.00000701 0.0079123 -+++ + 120 0 0 F T -3.30D-04 0.00022625 0.00005506 0.00022625 0.00005506 0.0079123 -+++ + 121 0 0 F T -3.20D-04 0.00024443 0.00005329 0.00024443 0.00005329 0.0079123 -+++ + 122 0 0 F T -3.17D-04 0.00023069 0.00005276 0.00023069 0.00005276 0.0079123 -+++ + 123 0 0 F T -3.17D-04 0.00025012 0.00005286 0.00025012 0.00005286 0.0079122 -+++ + 124 0 0 F T -3.20D-04 0.00023794 0.00005329 0.00023794 0.00005329 0.0079122 -+++ + 125 0 0 F T -3.23D-04 0.00025730 0.00005390 0.00025730 0.00005390 0.0079122 -+++ + 126 0 0 F T 1.11D+00 0.00024614 0.00005461 0.00025870 0.00009980 0.0079122 -+++ + 127 0 0 F F 2.12D+00 0.00024614 0.00005461 0.00054897 0.00021179 0.0079122 -+-+ + 128 0 0 F T 2.12D+00 0.00035810 0.00008832 0.00077815 0.00031159 0.0079122 ---- + 129 0 0 T T 1.00D+00 0.00106411 0.00023003 0.00106411 0.00023003 0.0079125 ---+ + 130 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00053205 0.00011502 0.0079147 ---+ + 131 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00026603 0.00005751 0.0079130 --++ + 132 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00013301 0.00002875 0.0079124 --++ + 133 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00006651 0.00001438 0.0079123 --++ + 134 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00003325 0.00000719 0.0079122 --++ + 135 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00001663 0.00000359 0.0079122 --++ + 136 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00000831 0.00000180 0.0079122 --++ + 137 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00000416 0.00000090 0.0079122 --++ + 138 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00000208 0.00000045 0.0079122 --++ + 139 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00000104 0.00000022 0.0079122 --++ + 140 0 0 T F 5.00D-01 0.00106411 0.00023003 0.00000052 0.00000011 0.0079122 --++ + 141 0 0 T T 1.00D+00 0.00035914 0.00008852 0.00009540 0.00003120 0.0079122 --++ + 142 0 0 F T 1.00D+00 0.00040862 0.00008710 0.00039316 0.00008416 0.0079121 --++ + 143 0 0 F T 1.15D+00 0.00038975 0.00008089 0.00035104 0.00008416 0.0079121 --++ + 144 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00017552 0.00004208 0.0079126 --++ + 145 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00008776 0.00002104 0.0079123 --++ + 146 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00004388 0.00001052 0.0079122 --++ + 147 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00002194 0.00000526 0.0079122 --++ + 148 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00001097 0.00000263 0.0079121 --++ + 149 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00000548 0.00000132 0.0079121 --++ + 150 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00000274 0.00000066 0.0079121 --++ + 151 0 0 T F 5.00D-01 0.00038975 0.00008089 0.00000137 0.00000033 0.0079121 --++ + 152 0 0 F T -4.89D-04 0.00039261 0.00008148 0.00039261 0.00008148 0.0079121 --++ + 153 0 0 F T -4.93D-04 0.00038880 0.00008217 0.00038880 0.00008217 0.0079121 --++ + 154 0 0 F T -4.99D-04 0.00040275 0.00008324 0.00040275 0.00008324 0.0079121 --++ + 155 0 0 F T -5.07D-04 0.00040099 0.00008449 0.00040099 0.00008449 0.0079121 --++ + 156 0 0 F T -5.15D-04 0.00041567 0.00008584 0.00041567 0.00008584 0.0079121 --++ + 157 0 0 F T -5.24D-04 0.00041460 0.00008726 0.00041460 0.00008726 0.0079121 --++ + 158 0 0 F T 1.00D+00 0.00042950 0.00008872 0.00019055 0.00008779 0.0079121 --++ + 159 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00009527 0.00004389 0.0079124 --++ + 160 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00004764 0.00002195 0.0079122 --++ + 161 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00002382 0.00001097 0.0079122 --++ + 162 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00001191 0.00000549 0.0079121 --++ + 163 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00000595 0.00000274 0.0079121 --++ + 164 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00000298 0.00000137 0.0079121 --++ + 165 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00000149 0.00000069 0.0079121 --++ + 166 0 0 T F 5.00D-01 0.00042950 0.00008872 0.00000074 0.00000034 0.0079121 --++ + 167 0 0 T T 1.00D+00 0.00043119 0.00008905 0.00034995 0.00008080 0.0079121 --++ + 168 0 0 F T 1.53D+00 0.00024788 0.00006156 0.00032712 0.00008080 0.0079121 -+++ + 169 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00016356 0.00004040 0.0079123 -+++ + 170 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00008178 0.00002020 0.0079122 -+++ + 171 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00004089 0.00001010 0.0079121 -+++ + 172 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00002045 0.00000505 0.0079121 -+++ + 173 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00001022 0.00000253 0.0079121 -+++ + 174 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00000511 0.00000126 0.0079121 -+++ + 175 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00000256 0.00000063 0.0079121 -+++ + 176 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00000128 0.00000032 0.0079121 -+++ + 177 0 0 T F 5.00D-01 0.00024788 0.00006156 0.00000064 0.00000016 0.0079121 -+++ + 178 0 0 T T 1.00D+00 0.00024910 0.00006171 0.00018858 0.00005682 0.0079121 -+++ + 179 0 0 F T 1.23D+00 0.00018741 0.00004610 0.00024031 0.00005682 0.0079121 -+++ + 180 0 0 T F 5.00D-01 0.00018741 0.00004610 0.00012016 0.00002841 0.0079122 -+++ + 181 0 0 T F 5.00D-01 0.00018741 0.00004610 0.00006008 0.00001420 0.0079121 -+++ + 182 0 0 T F 5.00D-01 0.00018741 0.00004610 0.00003004 0.00000710 0.0079121 -+++ + 183 0 0 T F 5.00D-01 0.00018741 0.00004610 0.00001502 0.00000355 0.0079121 -+++ + 184 0 0 F T -2.87D-04 0.00018172 0.00004785 0.00018172 0.00004785 0.0079121 -+++ + 185 0 0 F T -2.32D-04 0.00012983 0.00003859 0.00012983 0.00003859 0.0079121 -+++ + 186 0 0 F T -2.00D-04 0.00012387 0.00003339 0.00012387 0.00003339 0.0079120 -+++ + 187 0 0 F T -1.84D-04 0.00012060 0.00003065 0.00012060 0.00003065 0.0079120 -+++ + 188 0 0 F T -1.76D-04 0.00013042 0.00002939 0.00013042 0.00002939 0.0079120 -+++ + 189 0 0 F T -1.74D-04 0.00012676 0.00002894 0.00012676 0.00002894 0.0079120 -+++ + 190 0 0 F T 1.00D+00 0.00013587 0.00002894 0.00023653 0.00006879 0.0079120 -+++ + 191 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00011827 0.00003439 0.0079122 -+++ + 192 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00005913 0.00001720 0.0079121 -+++ + 193 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00002957 0.00000860 0.0079121 -+++ + 194 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00001478 0.00000430 0.0079120 -+++ + 195 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00000739 0.00000215 0.0079120 -+++ + 196 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00000370 0.00000107 0.0079120 -+++ + 197 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00000185 0.00000054 0.0079120 -+++ + 198 0 0 T F 5.00D-01 0.00013587 0.00002894 0.00000092 0.00000027 0.0079120 -+++ + 199 0 0 T T 1.00D+00 0.00013787 0.00002931 0.00008197 0.00002438 0.0079120 -+++ + 200 0 0 F T 1.39D+00 0.00006351 0.00001599 0.00007241 0.00002438 0.0079120 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.006033120 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 574.810404874 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -574.810404874 + Harmonic stretch III 0.000479817 + UFF 3-term bend 0.000566665 + UFF 2-term bend 0.000831907 + UFF torsion fixed V 0.000000519 + UFF torsion w/ bond order V 0.000000000 + Three term Wilson angle 0.000000000 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.006033120 + Stretching 0.000479817 + Bending 0.001398571 + Torsion 0.000000519 + Out-of-plane 0.000000000 + Energy= 7.912027739E-03 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000005819 -0.000003721 0.000002560 + 2 6 -0.000016274 -0.000003165 -0.000003493 + 3 6 0.000023979 0.000031123 -0.000001996 + 4 6 -0.000050340 -0.000041455 -0.000002258 + 5 8 0.000040227 0.000021495 0.000004948 + 6 8 0.000003076 0.000007798 -0.000001291 + 7 1 0.000006647 -0.000007177 0.000004528 + 8 1 0.000007024 -0.000007558 0.000003105 + 9 1 -0.000012410 -0.000006900 -0.000001456 + 10 1 0.000001591 0.000012273 -0.000002886 + 11 1 -0.000005695 0.000009096 -0.000003977 + 12 1 -0.000003643 -0.000011809 0.000002216 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000050340 RMS 0.000015994 + Leave Link 716 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15994D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -3.93422 0.00001 0.00000 0.00001 0.00001 -3.93421 + Y1 0.36395 0.00000 0.00000 0.00000 0.00000 0.36395 + Z1 0.08561 0.00000 0.00000 0.00000 0.00000 0.08561 + X2 -1.19688 -0.00002 0.00000 -0.00002 -0.00002 -1.19690 + Y2 0.74903 0.00000 0.00000 0.00000 0.00000 0.74903 + Z2 0.71318 0.00000 0.00000 0.00000 0.00000 0.71318 + X3 -0.05899 0.00002 0.00000 0.00002 0.00002 -0.05897 + Y3 2.99748 0.00003 0.00000 0.00003 0.00003 2.99751 + Z3 0.41003 0.00000 0.00000 0.00000 0.00000 0.41003 + X4 2.63168 -0.00005 0.00000 -0.00005 -0.00005 2.63163 + Y4 3.40776 -0.00004 0.00000 -0.00004 -0.00004 3.40772 + Z4 1.01832 0.00000 0.00000 0.00000 0.00000 1.01832 + X5 3.61663 0.00004 0.00000 0.00004 0.00004 3.61667 + Y5 5.67164 0.00002 0.00000 0.00002 0.00002 5.67166 + Z5 0.67012 0.00000 0.00000 0.00000 0.00000 0.67013 + X6 3.93133 0.00000 0.00000 0.00000 0.00000 3.93134 + Y6 1.68147 0.00001 0.00000 0.00001 0.00001 1.68148 + Z6 1.83190 0.00000 0.00000 0.00000 0.00000 1.83190 + X7 -4.10343 0.00001 0.00000 0.00001 0.00001 -4.10342 + Y7 -1.12310 -0.00001 0.00000 -0.00001 -0.00001 -1.12311 + Z7 -1.38334 0.00000 0.00000 0.00000 0.00000 -1.38334 + X8 -4.95602 0.00001 0.00000 0.00001 0.00001 -4.95601 + Y8 -0.26150 -0.00001 0.00000 -0.00001 -0.00001 -0.26151 + Z8 1.80681 0.00000 0.00000 0.00000 0.00000 1.80681 + X9 -4.83152 -0.00001 0.00000 -0.00001 -0.00001 -4.83154 + Y9 2.12270 -0.00001 0.00000 -0.00001 -0.00001 2.12270 + Z9 -0.62920 0.00000 0.00000 0.00000 0.00000 -0.62921 + X10 -0.14345 0.00000 0.00000 0.00000 0.00000 -0.14345 + Y10 -0.86074 0.00001 0.00000 0.00001 0.00001 -0.86073 + Z10 1.42949 0.00000 0.00000 0.00000 0.00000 1.42949 + X11 -1.13400 -0.00001 0.00000 -0.00001 -0.00001 -1.13400 + Y11 4.59278 0.00001 0.00000 0.00001 0.00001 4.59279 + Z11 -0.30814 0.00000 0.00000 0.00000 0.00000 -0.30814 + X12 5.47349 0.00000 0.00000 0.00000 0.00000 5.47348 + Y12 5.76081 -0.00001 0.00000 -0.00001 -0.00001 5.76080 + Z12 1.14230 0.00000 0.00000 0.00000 0.00000 1.14230 + Item Value Threshold Converged? + Maximum Force 0.000050 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.000050 0.001800 YES + RMS Displacement 0.000016 0.001200 YES + Predicted change in Energy=-4.604752D-09 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 12 0.146 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -2.081898 0.192597 0.045304 + 2 6 10061002 -0.633362 0.396371 0.377400 + 3 6 10061002 -0.031216 1.586196 0.216978 + 4 6 10061000 1.392627 1.803311 0.538872 + 5 8 10081000 1.913839 3.001303 0.354612 + 6 8 10081002 2.080373 0.889797 0.969402 + 7 1 10011000 -2.171439 -0.594319 -0.732033 + 8 1 10011000 -2.622611 -0.138380 0.956123 + 9 1 10011000 -2.556732 1.123286 -0.332961 + 10 1 10011000 -0.075911 -0.455484 0.756454 + 11 1 10011000 -0.600086 2.430396 -0.163060 + 12 1 10011000 2.896445 3.048491 0.604477 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.500023 0.000000 + 3 C 2.485335 1.343130 0.000000 + 4 C 3.861391 2.471879 1.475833 0.000000 + 5 O 4.893917 3.643408 2.409297 1.319393 0.000000 + 6 O 4.320248 2.821044 2.347322 1.221826 2.205484 + 7 H 1.109733 2.139624 3.199347 4.479553 5.549666 + 8 H 1.109733 2.139624 3.199348 4.479554 5.549667 + 9 H 1.111186 2.175402 2.625824 4.101215 4.897521 + 10 H 2.224798 1.086320 2.112224 2.702981 4.008736 + 11 H 2.692012 2.104867 1.086607 2.203826 2.629399 + 12 H 5.766517 4.420955 3.295401 1.953522 1.014975 + 6 7 8 9 10 + 6 O 0.000000 + 7 H 4.814082 0.000000 + 8 H 4.814082 1.805909 0.000000 + 9 H 4.822179 1.804959 1.804959 0.000000 + 10 H 2.550429 2.574123 2.574122 3.135891 0.000000 + 11 H 3.292533 3.455689 3.455689 2.359209 3.073853 + 12 H 2.336473 6.382772 6.382773 5.858528 4.597374 + 11 12 + 11 H 0.000000 + 12 H 3.632752 0.000000 + Stoichiometry C4H6O2 + Framework group C1[X(C4H6O2)] + Deg. of freedom 30 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.84D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 -2.747585 -0.174384 0.000000 + 2 6 10061002 -1.342009 0.349473 0.000000 + 3 6 10061002 -0.280274 -0.473156 0.000000 + 4 6 10061000 1.108606 0.025940 0.000000 + 5 8 10081000 2.100254 -0.844366 0.000000 + 6 8 10081002 1.339488 1.225753 0.000000 + 7 1 10011000 -3.275696 0.196126 0.902955 + 8 1 10011000 -3.275697 0.196128 -0.902954 + 9 1 10011000 -2.777389 -1.285170 -0.000002 + 10 1 10011000 -1.203000 1.426862 0.000001 + 11 1 10011000 -0.432976 -1.548980 -0.000001 + 12 1 10011000 3.014386 -0.403302 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 10.5381695 1.8837915 1.6148990 + Leave Link 202 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C4H6O2\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\Butenoic_Acid\\0,1\C,-2.0818984282,0.19259665 + 77,0.0453038366\C,-0.6333620062,0.3963706502,0.3774002133\C,-0.0312162 + 796,1.58619596,0.2169777407\C,1.3926269626,1.8033110365,0.538871823\O, + 1.9138388706,3.0013031826,0.354612415\O,2.0803725762,0.8897966386,0.96 + 94019923\H,-2.1714395,-0.5943190691,-0.732033227\H,-2.6226114178,-0.13 + 83797768,0.9561226662\H,-2.5567324202,1.1232859936,-0.3329607219\H,-0. + 0759112742,-0.455484499,0.7564537924\H,-0.6000857469,2.4303958278,-0.1 + 630602703\H,2.8964453537,3.0484909077,0.6044770597\\Version=EM64L-G09R + evD.01\HF=0.007912\RMSD=0.000e+00\RMSF=1.599e-05\Dipole=0.,0.,0.\PG=C0 + 1 [X(C4H6O2)]\\@ + + + IT WAS A GAME, A VERY INTERESTING GAME ONE COULD + PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, + ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN + THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO + FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS + TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE + PHYSICIST TO DO SECOND-RATE WORK. + P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS + DIRECTIONS IN PHYSICS, 1978, P. 7 + Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:49 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3698077. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l101.exe) + --------------- + Tetrahydropyran + --------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.10407 -1.1939 0.32594 + C -1.16887 -0.64745 -0.31173 + C -1.28205 0.85497 -0.08794 + O -0.12039 1.52794 -0.57347 + C 1.06529 1.11205 0.10423 + C 1.31528 -0.37539 -0.10836 + H 0.24166 -2.24575 0.05253 + H 0.01026 -1.1537 1.41811 + H -2.04786 -1.1607 0.09188 + H -1.13326 -0.84774 -1.38969 + H -2.14704 1.24827 -0.63132 + H -1.42273 1.09047 0.97356 + H 1.9013 1.69165 -0.29989 + H 0.97955 1.35357 1.17023 + H 2.2075 -0.69465 0.44026 + H 1.49731 -0.55963 -1.17434 + + NAtoms= 16 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 16 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 16 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 + IAtWgt= 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 2813. + Leave Link 101 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 4.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.104073 -1.193900 0.325944 + 2 6 10061003 -1.168869 -0.647453 -0.311731 + 3 6 10061003 -1.282048 0.854968 -0.087941 + 4 8 10081003 -0.120392 1.527936 -0.573474 + 5 6 10061003 1.065286 1.112049 0.104229 + 6 6 10061003 1.315283 -0.375387 -0.108360 + 7 1 10011000 0.241655 -2.245746 0.052530 + 8 1 10011000 0.010257 -1.153700 1.418114 + 9 1 10011000 -2.047860 -1.160701 0.091880 + 10 1 10011000 -1.133263 -0.847736 -1.389695 + 11 1 10011000 -2.147042 1.248269 -0.631316 + 12 1 10011000 -1.422727 1.090471 0.973560 + 13 1 10011000 1.901296 1.691646 -0.299889 + 14 1 10011000 0.979548 1.353570 1.170228 + 15 1 10011000 2.207495 -0.694652 0.440255 + 16 1 10011000 1.497310 -0.559634 -1.174337 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.524996 0.000000 + 3 C 2.508085 1.523207 0.000000 + 4 O 2.875366 2.429019 1.427611 0.000000 + 5 C 2.508085 2.874077 2.369176 1.427611 0.000000 + 6 C 1.524996 2.507268 2.874077 2.429019 1.523207 + 7 H 1.095474 2.162592 3.457720 3.842348 3.457720 + 8 H 1.096929 2.153831 2.823649 3.342852 2.823649 + 9 H 2.164879 1.094966 2.163729 3.374404 3.854507 + 10 H 2.143419 1.096990 2.148465 2.708494 3.302451 + 11 H 3.456595 2.157016 1.094603 2.046673 3.298277 + 12 H 2.822919 2.176419 1.096375 2.069002 2.635604 + 13 H 3.456595 3.859720 3.298277 2.046673 1.094603 + 14 H 2.822920 3.288768 2.635604 2.069002 1.096375 + 15 H 2.164879 3.459414 3.854507 3.374404 2.163729 + 16 H 2.143419 2.803625 3.302451 2.708495 2.148465 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.162592 0.000000 + 8 H 2.153831 1.763783 0.000000 + 9 H 3.459414 2.533920 2.448426 0.000000 + 10 H 2.803625 2.434101 3.047137 1.769040 0.000000 + 11 H 3.859720 4.287384 3.824075 2.517139 2.448698 + 12 H 3.288768 3.840418 2.699513 2.497184 3.070083 + 13 H 2.157016 4.287384 3.824075 4.887249 4.104228 + 14 H 2.176419 3.840418 2.699513 4.080391 3.982829 + 15 H 1.094966 2.533920 2.448426 4.294952 3.812193 + 16 H 1.096990 2.434101 3.047137 3.812193 2.655051 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767812 0.000000 + 13 H 4.086009 3.610016 0.000000 + 14 H 3.610016 2.424629 1.767812 0.000000 + 15 H 4.887249 4.080391 2.517139 2.497184 0.000000 + 16 H 4.104228 3.982829 2.448698 3.070083 1.769040 + 16 + 16 H 0.000000 + Stoichiometry C5H10O + Framework group CS[SG(CH2O),X(C4H8)] + Deg. of freedom 23 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.615442 1.320500 0.000000 + 2 6 10061003 -0.014809 0.723174 -1.253634 + 3 6 10061003 -0.014809 -0.798467 -1.184588 + 4 8 10081003 -0.670326 -1.251372 0.000000 + 5 6 10061003 -0.014809 -0.798467 1.184588 + 6 6 10061003 -0.014809 0.723174 1.253634 + 7 1 10011000 0.496558 2.409505 0.000000 + 8 1 10011000 1.692606 1.113203 0.000000 + 9 1 10011000 0.517541 1.064642 -2.147476 + 10 1 10011000 -1.049935 1.078760 -1.327525 + 11 1 10011000 -0.554971 -1.210175 -2.043004 + 12 1 10011000 1.005473 -1.198834 -1.212315 + 13 1 10011000 -0.554971 -1.210175 2.043004 + 14 1 10011000 1.005473 -1.198834 1.212315 + 15 1 10011000 0.517541 1.064642 2.147476 + 16 1 10011000 -1.049935 1.078760 1.327525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6564173 4.5303506 2.6015705 + Leave Link 202 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 10 symmetry adapted cartesian basis functions of A' symmetry. + There are 6 symmetry adapted cartesian basis functions of A" symmetry. + There are 10 symmetry adapted basis functions of A' symmetry. + There are 6 symmetry adapted basis functions of A" symmetry. + 16 basis functions, 16 primitive gaussians, 16 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 53.5585773675 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 16 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.02929676 0.00763404 0.02929676 0.00763404 0.0199562 ---- + 2 0 0 F F 2.85D-01 0.02929676 0.00763404 0.00834129 0.00217354 0.0182449 ---- + 3 0 0 F T 2.44D+00 0.01435314 0.00363455 0.03631166 0.00980759 0.0181562 ---- + 4 0 0 F F -1.33D-01 0.01435314 0.00363455 0.00481951 0.00130172 0.0175006 ---- + 5 0 0 F T 2.93D+00 0.00506176 0.00235849 0.01796379 0.00850586 0.0174848 ---- + 6 0 0 T F 4.77D-01 0.00506176 0.00235849 0.00857543 0.00406047 0.0175217 ---- + 7 0 0 F T 4.26D+00 0.00194685 0.00086797 0.00939750 0.00406047 0.0172982 ---- + 8 0 0 F F -3.34D-01 0.00194685 0.00086797 0.00313975 0.00135662 0.0172598 ---- + 9 0 0 F T 2.27D+00 0.00275965 0.00082393 0.00777233 0.00270385 0.0172469 ---- + 10 0 0 F F 1.75D-01 0.00275965 0.00082393 0.00136256 0.00047401 0.0172043 ---- + 11 0 0 F T 4.08D+00 0.00176146 0.00055765 0.00911672 0.00317785 0.0172034 ---- + 12 0 0 F F 1.57D-01 0.00176146 0.00055765 0.00142680 0.00049735 0.0171688 ---- + 13 0 0 F T 3.11D+00 0.00249831 0.00063245 0.01001774 0.00367520 0.0171681 ---- + 14 0 0 F F -7.33D-02 0.00249831 0.00063245 0.00073414 0.00026933 0.0171406 ---+ + 15 0 0 F T 2.73D+00 0.00215379 0.00060727 0.00883991 0.00340587 0.0171404 ---- + 16 0 0 F F 7.79D-02 0.00215379 0.00060727 0.00068821 0.00026515 0.0171145 ---+ + 17 0 0 F T 7.98D+00 0.00068540 0.00031665 0.00856949 0.00367102 0.0171144 ---- + 18 0 0 T F 4.08D-01 0.00068540 0.00031665 0.00349392 0.00149673 0.0171230 ---- + 19 0 0 F T 2.12D+00 0.00105417 0.00036347 0.00361251 0.00149673 0.0171065 ---- + 20 0 0 F F 7.94D-01 0.00105417 0.00036347 0.00286783 0.00118820 0.0170968 ---- + 21 0 0 F T 4.07D+00 0.00088298 0.00032759 0.00605789 0.00268493 0.0170945 ---- + 22 0 0 T F 3.64D-01 0.00088298 0.00032759 0.00220608 0.00097776 0.0171023 ---- + 23 0 0 F T 3.60D+00 0.00034941 0.00018139 0.00261704 0.00097776 0.0170907 ---- + 24 0 0 F F -1.99D-01 0.00034941 0.00018139 0.00051984 0.00019422 0.0170885 ---+ + 25 0 0 F T 2.15D+00 0.00058885 0.00019333 0.00233516 0.00078354 0.0170884 ---- + 26 0 0 F F 9.40D-01 0.00058885 0.00019333 0.00219473 0.00073642 0.0170855 ---- + 27 0 0 F T 4.16D+00 0.00064913 0.00018048 0.00427068 0.00151996 0.0170846 ---- + 28 0 0 F F -4.63D-01 0.00064913 0.00018048 0.00197642 0.00070342 0.0170842 ---- + 29 0 0 F T 3.72D+00 0.00046792 0.00012656 0.00264188 0.00081654 0.0170829 ---- + 30 0 0 F F 3.90D+00 0.00046792 0.00012656 0.01030723 0.00318572 0.0170803 ---- + 31 0 0 F T 1.24D+01 0.00045508 0.00014506 0.01220890 0.00400226 0.0170759 ---- + 32 0 0 T F 2.69D-01 0.00045508 0.00014506 0.00328669 0.00107742 0.0170866 ---- + 33 0 0 F T 1.80D+00 0.00060465 0.00019181 0.00337800 0.00107742 0.0170742 ---- + 34 0 0 F F 5.21D-01 0.00060465 0.00019181 0.00175991 0.00056133 0.0170721 ---- + 35 0 0 F T 1.03D+01 0.00020358 0.00008984 0.00557467 0.00163875 0.0170718 ---- + 36 0 0 T F 2.07D-01 0.00020358 0.00008984 0.00115174 0.00033857 0.0170774 ---- + 37 0 0 F T 1.68D+00 0.00031698 0.00009477 0.00119541 0.00033857 0.0170714 ---- + 38 0 0 F F 9.26D-01 0.00031698 0.00009477 0.00110658 0.00031341 0.0170708 ---- + 39 0 0 F T 7.33D+00 0.00023198 0.00005569 0.00196244 0.00065198 0.0170707 -+-- + 40 0 0 T F 3.00D-01 0.00023198 0.00005569 0.00058874 0.00019560 0.0170714 -+-+ + 41 0 0 F T 5.60D+00 0.00009029 0.00002744 0.00049827 0.00019560 0.0170705 ++-+ + 42 0 0 T T 1.00D+00 0.00023750 0.00006763 0.00023750 0.00006763 0.0170706 -+++ + 43 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00011875 0.00003381 0.0170707 -+++ + 44 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00005938 0.00001691 0.0170706 -+++ + 45 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00002969 0.00000845 0.0170705 -+++ + 46 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00001484 0.00000423 0.0170705 -+++ + 47 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00000742 0.00000211 0.0170705 -+++ + 48 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00000371 0.00000106 0.0170705 -+++ + 49 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00000186 0.00000053 0.0170705 -+++ + 50 0 0 T F 5.00D-01 0.00023750 0.00006763 0.00000093 0.00000026 0.0170705 -+++ + 51 0 0 T T 1.00D+00 0.00009071 0.00002761 0.00005972 0.00001597 0.0170705 ++++ + 52 0 0 F T 1.00D+00 0.00006748 0.00002512 0.00007102 0.00002525 0.0170705 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.011591355 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 636.020795654 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -636.020795654 + Harmonic stretch III 0.001640156 + UFF 3-term bend 0.003346155 + UFF torsion w/ sp3 V 0.000492837 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.011591355 + Stretching 0.001640156 + Bending 0.003346155 + Torsion 0.000492837 + Energy= 1.707050310E-02 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009164 0.000060939 0.000030276 + 2 6 0.000069299 -0.000005749 -0.000006887 + 3 6 -0.000013343 -0.000002407 -0.000035550 + 4 8 0.000002881 -0.000005397 -0.000027266 + 5 6 0.000018992 0.000001165 -0.000032941 + 6 6 -0.000064377 -0.000020403 -0.000017824 + 7 1 -0.000004050 0.000041762 -0.000006389 + 8 1 0.000003089 -0.000019931 -0.000011054 + 9 1 -0.000037613 -0.000013220 0.000010195 + 10 1 -0.000009844 -0.000003557 -0.000009689 + 11 1 0.000018277 -0.000008166 0.000001806 + 12 1 0.000009508 -0.000002021 0.000050032 + 13 1 -0.000016128 -0.000011932 -0.000001014 + 14 1 -0.000016758 -0.000004900 0.000047891 + 15 1 0.000037429 -0.000005000 0.000016333 + 16 1 0.000011803 -0.000001185 -0.000007918 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000069299 RMS 0.000025116 + Leave Link 716 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25116D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-3.02779261D-08 EMin= 1.00000000D+00 + ClnCor: largest displacement from symmetrization is 1.05D-07 for atom 5. + Linear search not attempted -- first point. + ClnCor: largest displacement from symmetrization is 7.46D-08 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 0.19867 -0.00001 0.00000 -0.00001 -0.00001 0.19866 + Y1 -2.26872 0.00006 0.00000 0.00006 0.00006 -2.26866 + Z1 0.60835 0.00003 0.00000 0.00003 0.00003 0.60838 + X2 -2.21187 0.00007 0.00000 0.00007 0.00007 -2.21180 + Y2 -1.22604 -0.00001 0.00000 -0.00001 -0.00001 -1.22605 + Z2 -0.60147 -0.00001 0.00000 -0.00001 -0.00001 -0.60147 + X3 -2.37771 -0.00001 0.00000 -0.00001 -0.00001 -2.37772 + Y3 1.63634 0.00000 0.00000 0.00000 0.00000 1.63634 + Z3 -0.17340 -0.00004 0.00000 -0.00004 -0.00004 -0.17344 + X4 -0.22019 0.00000 0.00000 0.00000 0.00000 -0.22018 + Y4 2.87622 -0.00001 0.00000 -0.00001 -0.00001 2.87621 + Z4 -1.15818 -0.00003 0.00000 -0.00003 -0.00003 -1.15821 + X5 1.96645 0.00002 0.00000 0.00002 0.00002 1.96647 + Y5 2.11212 0.00000 0.00000 0.00000 0.00000 2.11212 + Z5 0.18224 -0.00003 0.00000 -0.00003 -0.00003 0.18221 + X6 2.49098 -0.00006 0.00000 -0.00006 -0.00006 2.49091 + Y6 -0.71099 -0.00002 0.00000 -0.00002 -0.00002 -0.71101 + Z6 -0.21646 -0.00002 0.00000 -0.00002 -0.00002 -0.21647 + X7 0.46437 0.00000 0.00000 0.00000 0.00000 0.46436 + Y7 -4.27465 0.00004 0.00000 0.00004 0.00004 -4.27461 + Z7 0.04637 -0.00001 0.00000 -0.00001 -0.00001 0.04636 + X8 0.01908 0.00000 0.00000 0.00000 0.00000 0.01908 + Y8 -2.19367 -0.00002 0.00000 -0.00002 -0.00002 -2.19369 + Z8 2.70158 -0.00001 0.00000 -0.00001 -0.00001 2.70157 + X9 -3.88966 -0.00004 0.00000 -0.00004 -0.00004 -3.88970 + Y9 -2.16838 -0.00001 0.00000 -0.00001 -0.00001 -2.16840 + Z9 0.23876 0.00001 0.00000 0.00001 0.00001 0.23877 + X10 -2.19192 -0.00001 0.00000 -0.00001 -0.00001 -2.19193 + Y10 -1.62207 0.00000 0.00000 0.00000 0.00000 -1.62208 + Z10 -2.66521 -0.00001 0.00000 -0.00001 -0.00001 -2.66522 + X11 -4.07365 0.00002 0.00000 0.00002 0.00002 -4.07363 + Y11 2.36306 -0.00001 0.00000 -0.00001 -0.00001 2.36306 + Z11 -1.17250 0.00000 0.00000 0.00000 0.00000 -1.17250 + X12 -2.63578 0.00001 0.00000 0.00001 0.00001 -2.63577 + Y12 2.06927 0.00000 0.00000 0.00000 0.00000 2.06926 + Z12 1.87077 0.00005 0.00000 0.00005 0.00005 1.87082 + X13 3.60446 -0.00002 0.00000 -0.00002 -0.00002 3.60445 + Y13 3.20398 -0.00001 0.00000 -0.00001 -0.00001 3.20396 + Z13 -0.54391 0.00000 0.00000 0.00000 0.00000 -0.54391 + X14 1.79340 -0.00002 0.00000 -0.00002 -0.00002 1.79338 + Y14 2.55435 0.00000 0.00000 0.00000 0.00000 2.55435 + Z14 2.23338 0.00005 0.00000 0.00005 0.00005 2.23342 + X15 4.17475 0.00004 0.00000 0.00004 0.00004 4.17479 + Y15 -1.28516 0.00000 0.00000 -0.00001 0.00000 -1.28517 + Z15 0.89897 0.00002 0.00000 0.00002 0.00002 0.89899 + X16 2.88862 0.00001 0.00000 0.00001 0.00001 2.88863 + Y16 -1.06565 0.00000 0.00000 0.00000 0.00000 -1.06565 + Z16 -2.24928 -0.00001 0.00000 -0.00001 -0.00001 -2.24929 + Item Value Threshold Converged? + Maximum Force 0.000069 0.000450 YES + RMS Force 0.000025 0.000300 YES + Maximum Displacement 0.000069 0.001800 YES + RMS Displacement 0.000025 0.001200 YES + Predicted change in Energy=-1.513975D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 4 0.035 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.105131 -1.200556 0.321924 + 2 6 10061003 -1.170472 -0.648795 -0.318282 + 3 6 10061003 -1.258229 0.865916 -0.091761 + 4 8 10081003 -0.116518 1.522028 -0.612885 + 5 6 10061003 1.040601 1.117685 0.096438 + 6 6 10061003 1.318169 -0.376237 -0.114544 + 7 1 10011000 0.245732 -2.262047 0.024536 + 8 1 10011000 0.010097 -1.160840 1.429616 + 9 1 10011000 -2.058320 -1.147459 0.126345 + 10 1 10011000 -1.159916 -0.858364 -1.410370 + 11 1 10011000 -2.155683 1.250480 -0.620460 + 12 1 10011000 -1.394793 1.095008 0.989969 + 13 1 10011000 1.907400 1.695471 -0.287826 + 14 1 10011000 0.949026 1.351705 1.181851 + 15 1 10011000 2.209184 -0.680080 0.475715 + 16 1 10011000 1.528592 -0.563916 -1.190268 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530185 0.000000 + 3 C 2.510018 1.534067 0.000000 + 4 O 2.887120 2.431066 1.416177 0.000000 + 5 C 2.510018 2.860295 2.320221 1.416177 0.000000 + 6 C 1.530185 2.511799 2.860295 2.431066 1.534067 + 7 H 1.111292 2.173877 3.472690 3.854446 3.472690 + 8 H 1.112470 2.170503 2.833898 3.374259 2.833898 + 9 H 2.172922 1.111141 2.177475 3.382783 3.838630 + 10 H 2.172160 1.112063 2.172909 2.718626 3.319264 + 11 H 3.465103 2.160832 1.110331 2.057180 3.278385 + 12 H 2.822352 2.191504 1.114124 2.094152 2.594235 + 13 H 3.465103 3.869083 3.278385 2.057180 1.110331 + 14 H 2.822352 3.277907 2.594235 2.094152 1.114124 + 15 H 2.172922 3.471813 3.838630 3.382783 2.177474 + 16 H 2.172160 2.837695 3.319263 2.718626 2.172909 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.173877 0.000000 + 8 H 2.170503 1.800675 0.000000 + 9 H 3.471813 2.561509 2.444799 0.000000 + 10 H 2.837695 2.450536 3.086412 1.803386 0.000000 + 11 H 3.869083 4.303563 3.835085 2.513426 2.462261 + 12 H 3.277907 3.859171 2.693670 2.492945 3.103620 + 13 H 2.160832 4.303563 3.835085 4.897012 4.146155 + 14 H 2.191504 3.859171 2.693670 4.050191 4.006451 + 15 H 1.111141 2.561509 2.444799 4.307214 3.865221 + 16 H 1.112063 2.450536 3.086412 3.865221 2.713525 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.787906 0.000000 + 13 H 4.100891 3.591350 0.000000 + 14 H 3.591350 2.365629 1.787906 0.000000 + 15 H 4.897012 4.050191 2.513426 2.492945 0.000000 + 16 H 4.146155 4.006451 2.462261 3.103620 1.803386 + 16 + 16 H 0.000000 + Stoichiometry C5H10O + Framework group C1[X(C5H10O)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Omega: Change in point group or standard orientation. + + Old FWG=CS [SG(C1H2O1),X(C4H8)] + New FWG=C01 [X(C5H10O1)] + RotChk: IX=0 Diff= 2.02D+00 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 0.000000 1.447462 0.223066 + 2 6 10061003 1.255899 0.691181 -0.215366 + 3 6 10061003 1.160110 -0.778354 0.214346 + 4 8 10081003 0.000000 -1.387582 -0.322815 + 5 6 10061003 -1.160110 -0.778354 0.214346 + 6 6 10061003 -1.255899 0.691181 -0.215366 + 7 1 10011000 0.000000 2.465557 -0.222417 + 8 1 10011000 0.000000 1.553914 1.330432 + 9 1 10011000 2.153607 1.159056 0.242725 + 10 1 10011000 1.356762 0.746144 -1.321482 + 11 1 10011000 2.050445 -1.317798 -0.171840 + 12 1 10011000 1.182815 -0.866163 1.324773 + 13 1 10011000 -2.050445 -1.317798 -0.171840 + 14 1 10011000 -1.182815 -0.866163 1.324773 + 15 1 10011000 -2.153607 1.159055 0.242725 + 16 1 10011000 -1.356763 0.746144 -1.321482 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6791025 4.4826501 2.6083928 + Leave Link 202 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C5H10O1\JINTAOWU\10-Dec-2023\0\\#P opt gue + ss=mix uff IOp(2/9=2000)\\Tetrahydropyran\\0,1\C,0.1051305357,-1.20055 + 60599,0.3219243233\C,-1.170472371,-0.6487949336,-0.3182822542\C,-1.258 + 2288638,0.8659157325,-0.0917611169\O,-0.116518231,1.5220281776,-0.6128 + 849521\C,1.0406007661,1.1176849926,0.0964380968\C,1.3181688376,-0.3762 + 373732,-0.1145436774\H,0.2457320253,-2.2620467018,0.024536473\H,0.0100 + 969246,-1.1608398727,1.4296163648\H,-2.0583200225,-1.1474592789,0.1263 + 454453\H,-1.1599157603,-0.8583635595,-1.4103695961\H,-2.1556830129,1.2 + 504795391,-0.6204600081\H,-1.3947932118,1.0950081521,0.9899690858\H,1. + 9073996301,1.6954709127,-0.287826005\H,0.949026332,1.3517047482,1.1818 + 514886\H,2.2091840781,-0.680079538,0.4757149019\H,1.5285921979,-0.5639 + 164723,-1.1902684461\\Version=EM64L-G09RevD.01\HF=0.0170705\RMSD=0.000 + e+00\RMSF=2.512e-05\Dipole=0.,0.,0.\PG=C01 [X(C5H10O1)]\\@ + + + IT WAS A GAME, A VERY INTERESTING GAME ONE COULD + PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, + ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN + THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO + FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS + TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE + PHYSICIST TO DO SECOND-RATE WORK. + P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS + DIRECTIONS IN PHYSICS, 1978, P. 7 + Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:49 2023. + Initial command: + /usr/local/g09/l1.exe "/gtmp/jintaowu/scratch/g09/1026667.zeus-master/Gau-3696687.inp" -scrdir="/gtmp/jintaowu/scratch/g09/1026667.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 3698273. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 10-Dec-2023 + ****************************************** + %chk=check.chk + %mem=184320mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------- + #P opt guess=mix uff IOp(2/9=2000) + ---------------------------------- + 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=1,64=2/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; + 4/16=2,20=10,22=1001,24=3/2; + 7/44=-1/16; + 1/6=10,10=10,14=-1,18=4000020,19=15,64=2/3(-4); + 2/9=2000/2; + 99//99; + Leave Link 1 at Sun Dec 10 04:21:49 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l101.exe) + ------------ + Pyruvic_acid + ------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.42983 0.05397 0.00022 + C 0.01191 -0.24262 0.37379 + O -0.80008 -0.83786 -0.32915 + C -0.45739 0.23731 1.74342 + O -1.74631 -0.09779 1.94182 + O 0.25574 0.83508 2.52246 + H 1.59103 1.13469 -0.01169 + H 2.10765 -0.4242 0.71155 + H 1.63262 -0.34226 -0.99866 + H -2.08053 -0.57753 1.14654 + + NAtoms= 10 NQM= 0 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 10 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 16 12 16 16 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 8.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Generating MM parameters. + I= 4 IAn= 6 Valence= 5. + JB= 1 J= 2 IAn= 6 IBT= 1 Dist= 1.53D+00 + JB= 2 J= 5 IAn= 8 IBT=12 Dist= 1.35D+00 + JB= 3 J= 6 IAn= 8 IBT= 2 Dist= 1.21D+00 + I= 5 IAn= 8 Valence= 3. + JB= 1 J= 4 IAn= 6 IBT=12 Dist= 1.35D+00 + JB= 2 J= 10 IAn= 1 IBT= 1 Dist= 9.87D-01 + Include all MM classes + + MM sanity checks: + All charges sum to: 0.00000000 + Charges of atoms sum to: 0.00000000 + MMInit generated parameter data with length LenPar= 1447. + Leave Link 101 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 4.6 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + No Z-matrix variables, so optimization will use Cartesian coordinates. + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 1.429834 0.053970 0.000219 + 2 6 10061002 0.011913 -0.242620 0.373788 + 3 8 10081002 -0.800080 -0.837860 -0.329154 + 4 6 10061000 -0.457393 0.237306 1.743423 + 5 8 10081000 -1.746313 -0.097793 1.941822 + 6 8 10081002 0.255742 0.835079 2.522458 + 7 1 10011000 1.591027 1.134690 -0.011695 + 8 1 10011000 2.107654 -0.424201 0.711551 + 9 1 10011000 1.632616 -0.342257 -0.998664 + 10 1 10011000 -2.080532 -0.577532 1.146541 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.496001 0.000000 + 3 O 2.424121 1.227913 0.000000 + 4 C 2.575655 1.525280 2.359871 0.000000 + 5 O 3.725689 2.360310 2.569122 1.346465 0.000000 + 6 O 2.889691 2.416128 3.470617 1.213586 2.283771 + 7 H 1.092740 2.130536 3.115947 2.842844 4.058704 + 8 H 1.092740 2.130537 3.115942 2.842854 4.058715 + 9 H 1.093565 2.126083 2.571356 3.496151 4.485909 + 10 H 3.746401 2.255580 1.971042 1.911756 0.987079 + 6 7 8 9 10 + 6 O 0.000000 + 7 H 2.880050 0.000000 + 8 H 2.880061 1.794472 0.000000 + 9 H 3.959824 1.776854 1.776854 0.000000 + 10 H 3.057253 4.213498 4.213506 4.294733 0.000000 + Stoichiometry C3H4O3 + Framework group C1[X(C3H4O3)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 1.790730 -0.692484 0.000004 + 2 6 10061002 0.653760 0.279791 -0.000001 + 3 8 10081002 0.762710 1.502861 -0.000005 + 4 6 10061000 -0.755437 -0.303855 -0.000001 + 5 8 10081000 -1.671932 0.682554 0.000005 + 6 8 10081002 -0.985143 -1.495503 -0.000004 + 7 1 10011000 1.745592 -1.314589 0.897237 + 8 1 10011000 1.745607 -1.314583 -0.897234 + 9 1 10011000 2.737080 -0.144481 0.000014 + 10 1 10011000 -1.207677 1.553640 0.000006 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3995670 3.6728035 2.2170489 + Leave Link 202 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: Dummy (5D, 7F) + There are 10 symmetry adapted cartesian basis functions of A symmetry. + There are 10 symmetry adapted basis functions of A symmetry. + 10 basis functions, 10 primitive gaussians, 10 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 28.6884649002 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l402.exe) + UFF calculation of energy and first derivatives. + NRF= 0 NRA= 0 NVA= 10 HaveQM=F NVQ= 0 + Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. + Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 + Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag + 1 0 0 F T 1.00D+00 0.10984508 0.04216169 0.10984508 0.04216169 0.0539044 ---- + 2 0 0 F F -1.21D-01 0.10984508 0.04216169 0.01331113 0.00510919 0.0311025 ---- + 3 0 0 F T 1.15D+00 0.07213820 0.02704058 0.12348754 0.03705250 0.0306706 ---- + 4 0 0 F F 2.68D-01 0.07213820 0.02704058 0.03308927 0.00992845 0.0160129 ---- + 5 0 0 F F -2.30D-02 0.07213820 0.02704058 0.00076236 0.00022875 0.0153944 ---+ + 6 0 0 F T 2.19D+00 0.04942132 0.01554735 0.17604892 0.04675220 0.0153941 ---- + 7 0 0 F F -4.14D-01 0.04942132 0.01554735 0.07281375 0.01933669 0.0129617 ---- + 8 0 0 F T 1.83D+00 0.02485109 0.00991844 0.09973924 0.02741551 0.0108137 ---- + 9 0 0 F F -3.43D-01 0.02485109 0.00991844 0.03418914 0.00939763 0.0095210 ---- + 10 0 0 F T 2.64D+00 0.01266002 0.00504567 0.05224376 0.01801788 0.0090474 ---- + 11 0 0 F F -2.30D-01 0.01266002 0.00504567 0.01200061 0.00413878 0.0083393 ---- + 12 0 0 F T 2.86D+00 0.00940221 0.00349136 0.04211245 0.01387910 0.0082706 ---- + 13 0 0 F F -1.50D-01 0.00940221 0.00349136 0.00633770 0.00208873 0.0078396 ---- + 14 0 0 F T 1.45D+00 0.01746366 0.00417876 0.03571417 0.01179037 0.0078256 ---- + 15 0 0 F F -2.04D-01 0.01746366 0.00417876 0.00728033 0.00240346 0.0075426 ---- + 16 0 0 F T 2.38D+00 0.00752051 0.00255165 0.02451725 0.00938690 0.0075227 ---- + 17 0 0 F F -4.49D-01 0.00752051 0.00255165 0.01101224 0.00421625 0.0074797 ---- + 18 0 0 F T 1.50D+00 0.00658728 0.00211484 0.01509125 0.00517066 0.0073949 ---- + 19 0 0 F F 2.13D-02 0.00658728 0.00211484 0.00032161 0.00011019 0.0072921 --++ + 20 0 0 F T 2.38D+00 0.00401996 0.00146816 0.01572192 0.00528085 0.0072920 ---- + 21 0 0 F F -3.62D-01 0.00401996 0.00146816 0.00569131 0.00191166 0.0072588 ---- + 22 0 0 F T 5.02D+00 0.00145773 0.00057544 0.00835826 0.00336919 0.0072430 ---- + 23 0 0 T F 3.04D-01 0.00145773 0.00057544 0.00253888 0.00102341 0.0072753 ---- + 24 0 0 F T 1.21D+00 0.00215192 0.00056037 0.00217499 0.00102341 0.0072355 ---- + 25 0 0 F T 1.87D+00 0.00104915 0.00038810 0.00343588 0.00102341 0.0072295 ---- + 26 0 0 F F -1.68D-01 0.00104915 0.00038810 0.00057779 0.00017210 0.0072260 ---+ + 27 0 0 F T 2.12D+00 0.00079747 0.00026964 0.00287420 0.00085131 0.0072259 ---- + 28 0 0 F F -3.59D-01 0.00079747 0.00026964 0.00103189 0.00030564 0.0072249 ---- + 29 0 0 F T 1.37D+00 0.00057713 0.00024247 0.00143003 0.00054568 0.0072244 ---- + 30 0 0 F F 8.06D-01 0.00057713 0.00024247 0.00115219 0.00043966 0.0072227 ---- + 31 0 0 F T 4.60D+00 0.00052096 0.00015009 0.00251155 0.00098534 0.0072222 ---- + 32 0 0 T F 3.06D-01 0.00052096 0.00015009 0.00076917 0.00030176 0.0072242 ---- + 33 0 0 F T 1.79D+00 0.00033232 0.00011446 0.00078759 0.00030176 0.0072218 ---- + 34 0 0 F T 1.00D+00 0.00039856 0.00016163 0.00109472 0.00039545 0.0072215 ---- + 35 0 0 F F 1.01D+00 0.00039856 0.00016163 0.00111097 0.00040132 0.0072211 ---- + 36 0 0 F T 2.42D+00 0.00063424 0.00021156 0.00187790 0.00079677 0.0072209 ---- + 37 0 0 T F 3.14D-01 0.00063424 0.00021156 0.00059029 0.00025045 0.0072229 ---+ + 38 0 0 F T 2.26D+00 0.00025912 0.00008861 0.00079013 0.00025045 0.0072204 ---+ + 39 0 0 F F -4.84D-01 0.00025912 0.00008861 0.00038247 0.00012124 0.0072204 --++ + 40 0 0 F T 1.25D+00 0.00021333 0.00007240 0.00038305 0.00012922 0.0072203 -+++ + 41 0 0 F T 2.32D+00 0.00010698 0.00004592 0.00028261 0.00012922 0.0072202 ==== + Energy per function type: + Direct Coulomb + vdW (small) 0.005324244 + Direct Coulomb (large) 0.000000000 + Direct vdW (large) 442.825767288 + Non-direct Coulomb + vdW (small) 0.000000000 + Non-direct Coulomb (large) 0.000000000 + Non-direct vdW (large) -442.825767288 + Harmonic stretch III 0.000561540 + UFF 3-term bend 0.000756814 + UFF 2-term bend 0.000577588 + UFF torsion fixed V 0.000000001 + UFF torsion w/ bond order V 0.000000000 + Three term Wilson angle 0.000000000 + Energy per function class: + Coulomb 0.000000000 + Vanderwaals 0.005324244 + Stretching 0.000561540 + Bending 0.001334401 + Torsion 0.000000001 + Out-of-plane 0.000000000 + Energy= 7.220186139E-03 NIter= 0. + Dipole moment= 0.000000 0.000000 0.000000 + Leave Link 402 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008670 0.000021892 0.000053382 + 2 6 0.000079167 0.000023241 -0.000006510 + 3 8 -0.000053551 -0.000056008 -0.000082616 + 4 6 0.000073776 -0.000009885 -0.000073990 + 5 8 -0.000018686 0.000047241 0.000115227 + 6 8 -0.000022091 -0.000032225 -0.000053657 + 7 1 0.000004385 -0.000011097 -0.000001541 + 8 1 -0.000001559 0.000006817 -0.000009770 + 9 1 -0.000039004 0.000022688 0.000076887 + 10 1 -0.000013768 -0.000012665 -0.000017412 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000115227 RMS 0.000045918 + Leave Link 716 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .45918D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- unit matrix used. + ITU= 0 + RFO step: Lambda=-6.32528296D-08 EMin= 1.00000000D+00 + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.75690 -0.00001 0.00000 -0.00001 -0.00001 2.75689 + Y1 0.10936 0.00002 0.00000 0.00002 0.00002 0.10938 + Z1 -0.02292 0.00005 0.00000 0.00005 0.00005 -0.02286 + X2 0.06775 0.00008 0.00000 0.00008 0.00008 0.06783 + Y2 -0.45536 0.00002 0.00000 0.00002 0.00002 -0.45533 + Z2 0.68078 -0.00001 0.00000 -0.00001 -0.00001 0.68078 + X3 -1.27171 -0.00005 0.00000 -0.00005 -0.00005 -1.27177 + Y3 -1.59382 -0.00006 0.00000 -0.00006 -0.00006 -1.59387 + Z3 -0.81621 -0.00008 0.00000 -0.00008 -0.00008 -0.81629 + X4 -0.95682 0.00007 0.00000 0.00007 0.00007 -0.95674 + Y4 0.35753 -0.00001 0.00000 -0.00001 -0.00001 0.35752 + Z4 3.16469 -0.00007 0.00000 -0.00007 -0.00007 3.16461 + X5 -3.31399 -0.00002 0.00000 -0.00002 -0.00002 -3.31401 + Y5 -0.10841 0.00005 0.00000 0.00005 0.00005 -0.10836 + Z5 3.84413 0.00012 0.00000 0.00012 0.00012 3.84425 + X6 0.40928 -0.00002 0.00000 -0.00002 -0.00002 0.40926 + Y6 1.49064 -0.00003 0.00000 -0.00003 -0.00003 1.49060 + Z6 4.63116 -0.00005 0.00000 -0.00005 -0.00005 4.63110 + X7 3.06804 0.00000 0.00000 0.00000 0.00000 3.06805 + Y7 2.18412 -0.00001 0.00000 -0.00001 -0.00001 2.18411 + Z7 -0.01843 0.00000 0.00000 0.00000 0.00000 -0.01844 + X8 4.05323 0.00000 0.00000 0.00000 0.00000 4.05323 + Y8 -0.78863 0.00001 0.00000 0.00001 0.00001 -0.78862 + Z8 1.36078 -0.00001 0.00000 -0.00001 -0.00001 1.36077 + X9 3.19632 -0.00004 0.00000 -0.00004 -0.00004 3.19629 + Y9 -0.63326 0.00002 0.00000 0.00002 0.00002 -0.63324 + Z9 -1.93744 0.00008 0.00000 0.00008 0.00008 -1.93737 + X10 -4.33450 -0.00001 0.00000 -0.00001 -0.00001 -4.33452 + Y10 -1.05581 -0.00001 0.00000 -0.00001 -0.00001 -1.05583 + Z10 2.53107 -0.00002 0.00000 -0.00002 -0.00002 2.53105 + Item Value Threshold Converged? + Maximum Force 0.000115 0.000450 YES + RMS Force 0.000046 0.000300 YES + Maximum Displacement 0.000115 0.001800 YES + RMS Displacement 0.000046 0.001200 YES + Predicted change in Energy=-3.162641D-08 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 10 0.288 Angstoms. + Leave Link 103 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 1.458889 0.057872 -0.012126 + 2 6 10061002 0.035854 -0.240965 0.360255 + 3 8 10081002 -0.672962 -0.843411 -0.431919 + 4 6 10061000 -0.506325 0.189196 1.674681 + 5 8 10081000 -1.753690 -0.057368 2.034227 + 6 8 10081002 0.216584 0.788810 2.450704 + 7 1 10011000 1.623539 1.155788 -0.009755 + 8 1 10011000 2.144879 -0.417323 0.720092 + 9 1 10011000 1.691422 -0.335106 -1.025252 + 10 1 10011000 -2.293721 -0.558712 1.339382 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.501000 0.000000 + 3 O 2.352303 1.221843 0.000000 + 4 C 2.593190 1.485501 2.351979 0.000000 + 5 O 3.810709 2.457307 2.804944 1.321357 0.000000 + 6 O 2.853616 2.337322 3.430007 1.218338 2.184365 + 7 H 1.110196 2.146758 3.073913 2.882351 4.129804 + 8 H 1.110196 2.146758 3.073908 2.882358 4.129813 + 9 H 1.111272 2.160879 2.490127 3.520600 4.615880 + 10 H 4.035942 2.546874 2.417730 1.966360 1.012812 + 6 7 8 9 10 + 6 O 0.000000 + 7 H 2.857980 0.000000 + 8 H 2.857988 1.810843 0.000000 + 9 H 3.939619 1.805161 1.805161 0.000000 + 10 H 3.058183 4.483816 4.483823 4.639273 0.000000 + Stoichiometry C3H4O3 + Framework group C1[X(C3H4O3)] + Deg. of freedom 24 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.36D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 10061003 1.803278 -0.684450 0.000004 + 2 6 10061002 0.648173 0.274055 -0.000001 + 3 8 10081002 0.871302 1.475352 -0.000004 + 4 6 10061000 -0.749587 -0.228915 -0.000001 + 5 8 10081000 -1.789160 0.586728 0.000004 + 6 8 10081002 -0.951096 -1.430472 -0.000004 + 7 1 10011000 1.757628 -1.325284 0.905423 + 8 1 10011000 1.757640 -1.325279 -0.905420 + 9 1 10011000 2.769786 -0.136010 0.000011 + 10 1 10011000 -1.544592 1.569568 0.000008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.8126185 3.4304976 2.1881688 + Leave Link 202 at Sun Dec 10 04:21:50 2023, MaxMem= 24159191040 cpu: 0.0 + (Enter /usr/local/g09/l9999.exe) + + Test job not archived. + 1\1\GINC-N131\FOpt\RUFF\ZDO\C3H4O3\JINTAOWU\10-Dec-2023\0\\#P opt gues + s=mix uff IOp(2/9=2000)\\Pyruvic_acid\\0,1\C,1.4588892135,0.0578717487 + ,-0.0121263146\C,0.0358535039,-0.2409646675,0.3602548575\O,-0.67296248 + 76,-0.8434105941,-0.431918957\C,-0.5063252613,0.1891955239,1.674681175 + 3\O,-1.7536898735,-0.0573676602,2.0342268868\O,0.2165839604,0.78881038 + 19,2.4507035791\H,1.623539286,1.1557882096,-0.0097547434\H,2.144878527 + 6,-0.4173230529,0.720092466\H,1.6914222139,-0.3351058911,-1.0252515311 + \H,-2.2937205029,-0.5587123183,1.3393819614\\Version=EM64L-G09RevD.01\ + HF=0.0072202\RMSD=0.000e+00\RMSF=4.592e-05\Dipole=0.,0.,0.\PG=C01 [X(C + 3H4O3)]\\@ + + + THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS + TEND TO VANISH INTO THIN AIR. + -- R.S. MULLIKEN, J.C.P. 43,S2(1965) + Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Sun Dec 10 04:21:50 2023. diff --git a/ipython/Tools/Untitled.ipynb b/ipython/Tools/Untitled.ipynb deleted file mode 100644 index 2fd64429bf..0000000000 --- a/ipython/Tools/Untitled.ipynb +++ /dev/null @@ -1,6 +0,0 @@ -{ - "cells": [], - "metadata": {}, - "nbformat": 4, - "nbformat_minor": 2 -}